Gaussian 09 GINC-KIMIK2073 CBGUSER 000238930 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1685999999999 0 1 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,9,12,8,15,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s3s4s6;s13;s14;s16s17;s7;s7;s11;s13;s14;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14853.inp" -scrdir="/scratch/" chk=000238930.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 000238930 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 13 13 14 14 16 16 17 17 18 7 8 11 9 11 8 15 12 15 12 27 28 15 29 30 10 19 20 9 12 13 14 21 16 22 17 23 18 24 18 25 26 1.4734 1.3959 1.4382 1.4046 1.3353 1.3702 1.3838 1.3742 1.3945 1.3711 1.0068 1.0086 1.3896 1.0092 1.0097 1.5113 1.1216 1.1143 1.4414 1.4279 1.4011 1.4026 1.0795 1.3984 1.0878 1.3968 1.0933 1.3982 1.0887 1.3993 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 7 7 8 9 8 12 12 12 27 15 15 29 1 1 1 10 10 19 1 1 3 2 2 8 7 7 13 1 1 2 4 4 5 10 10 16 10 10 17 3 3 4 13 13 18 14 14 18 16 16 17 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 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 8 11 11 11 15 15 27 28 28 29 30 30 10 19 20 19 20 20 3 9 9 8 12 12 13 14 14 2 21 21 5 9 9 16 22 22 17 23 23 4 6 6 18 24 24 18 25 25 17 26 26 126.2884 127.0826 106.331 105.8295 112.6983 118.1055 120.9013 120.0522 118.8986 118.4099 118.345 116.885 111.2713 108.5283 108.8415 109.8417 111.6686 106.5292 129.3634 105.507 125.1171 110.2386 132.6351 117.1256 120.3091 119.6298 120.0599 112.0556 121.3839 126.558 118.2554 119.5362 122.2014 119.8151 120.4697 119.7153 119.8488 119.854 120.296 127.3771 116.8421 115.7388 120.1715 119.8358 119.9925 120.1528 119.8245 120.0227 119.9513 120.0422 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 9 9 15 15 8 8 15 15 12 12 27 27 28 28 29 29 30 30 1 1 19 19 20 20 1 1 3 3 2 2 8 8 7 7 14 14 7 7 13 13 10 10 22 22 10 10 23 23 13 13 24 24 14 14 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 11 11 8 8 15 15 12 12 15 15 12 12 12 12 15 15 15 15 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 19 20 10 19 20 3 9 3 9 2 21 2 21 8 12 1 21 1 9 4 6 5 9 3 6 4 9 4 9 3 4 3 4 13 14 13 14 13 14 2 12 2 12 4 5 4 5 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 26 92.3534 -28.6189 -144.1759 -80.5063 158.5214 42.9644 5.3212 -175.9327 179.3901 -1.8637 175.9736 -4.5659 1.9665 -178.573 -0.0916 179.5772 -1.141 179.4324 179.3681 0.8451 -2.3172 175.2107 -179.9392 -0.8816 2.4209 -175.1303 -2.7196 178.2493 -178.2503 2.7186 16.1499 -166.0309 167.3086 -14.8722 110.3806 -70.0278 -129.4203 50.1713 -11.4622 168.1295 1.2783 -178.4479 -179.9068 0.367 179.9971 -0.9838 -0.3521 178.6669 179.3176 -0.678 -0.2723 179.732 -179.4934 0.9088 0.0993 -179.4985 0.2332 -179.9091 -179.7711 0.0865 0.1138 -179.8045 179.7098 -0.2085 -0.0209 179.8783 -179.8784 0.0208 -0.1533 179.9475 179.7649 -0.1343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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= 7890 LenP2D= 26097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00445 0.00829 0.01170 0.01503 0.01644 0.01686 0.01728 0.01829 0.01877 0.01892 0.01956 0.02063 0.02069 0.02075 0.02093 0.02104 0.02106 0.02108 0.02111 0.02115 0.02247 0.04045 0.04822 0.05121 0.05263 0.06459 0.10050 0.12978 0.13869 0.14580 0.15980 0.15991 0.16000 0.16001 0.16006 0.16007 0.16036 0.16206 0.21198 0.21986 0.22058 0.22719 0.23600 0.24506 0.24772 0.25002 0.25014 0.25028 0.25164 0.25177 0.28453 0.31612 0.32056 0.32283 0.34172 0.34484 0.34922 0.34974 0.35004 0.35043 0.35450 0.36158 0.38082 0.40187 0.41671 0.41939 0.42218 0.44711 0.45483 0.45596 0.45880 0.45955 0.46073 0.46181 0.46229 0.46549 0.46918 0.47911 0.49406 0.50717 0.52285 0.53823 0.57506 RFO step: Lambda=-1.47279650D-08. 1 2 3 0.00265985 0.00000214 0.00000000 0.00000116 0.00000002 0.00000002 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 A51 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 2.78928 2.64260 2.66301 2.66358 2.54103 2.57191 2.60100 2.58213 2.61038 2.59142 1.92207 1.92276 2.60702 1.91895 1.91876 2.88395 2.08961 2.08802 2.68294 2.69673 2.67492 2.68127 2.05590 2.67327 2.07408 2.66685 2.07212 2.67011 2.07074 2.67546 2.07081 2.07069 2.18638 2.23929 1.85732 1.81518 1.94720 2.06524 2.08315 2.08481 2.11523 2.08128 2.07589 2.12589 1.98302 1.84238 1.89626 1.92595 1.92730 1.88477 2.23127 1.83732 2.21460 1.94083 2.31488 2.02747 2.10572 2.09692 2.08042 1.97408 2.12626 2.18283 2.07768 2.08423 2.12127 2.10404 2.08913 2.09001 2.09971 2.08380 2.09967 2.22761 2.03796 2.01761 2.09423 2.09316 2.09580 2.09879 2.09126 2.09313 2.08918 2.09696 2.09705 1.76895 -0.34370 -2.36157 -1.34820 2.82232 0.80446 0.00995 -3.13042 3.13156 -0.00882 3.12998 -0.00806 0.00918 -3.12885 -0.00075 -3.13948 -0.00518 3.13272 3.13555 -0.00751 0.00564 -3.13864 3.13936 -0.00184 -0.00131 -3.14024 -0.00074 3.14045 -3.14069 0.00050 0.01260 -3.13135 3.13768 -0.00628 2.12056 -1.03815 -2.09749 1.02698 -0.01505 3.10943 0.00617 -3.13777 -3.13422 0.00503 3.13882 -0.00237 0.00020 -3.14099 3.12559 -0.01512 0.00096 -3.13975 -3.12850 0.01055 -0.00378 3.13527 0.00205 3.14123 -3.14043 -0.00124 0.00360 -3.14094 -3.13542 0.00322 -0.00224 3.13949 -3.14143 0.00031 -0.00057 3.14088 -3.13921 0.00224 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00005 0.00001 -0.00006 0.00001 0.00003 -0.00004 0.00005 -0.00015 0.00015 0.00001 -0.00001 -0.00006 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00013 -0.00016 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00243 0.00249 0.00257 0.00223 0.00229 0.00237 -0.00017 -0.00011 -0.00001 0.00005 0.00011 0.00021 -0.00006 0.00003 0.00000 0.00001 0.00003 -0.00006 0.00013 0.00006 -0.00010 -0.00001 -0.00003 0.00003 0.00006 -0.00004 0.00004 -0.00003 0.00006 -0.00001 -0.00017 -0.00009 -0.00001 0.00007 0.00207 0.00178 0.00193 0.00163 0.00185 0.00155 -0.00004 -0.00005 0.00002 0.00001 -0.00008 -0.00001 -0.00006 0.00001 -0.00024 -0.00030 0.00006 0.00000 0.00026 -0.00004 -0.00004 -0.00034 -0.00004 -0.00006 0.00002 0.00000 0.00000 -0.00014 0.00030 0.00017 0.00000 0.00006 0.00002 0.00008 0.00002 -0.00004 0.00015 0.00010 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00008 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00004 -0.00003 0.00000 0.00008 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00002 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0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00014 0.00013 0.00001 0.00002 -0.00002 -0.00001 0.00006 0.00001 -0.00007 0.00001 0.00004 -0.00005 0.00004 -0.00022 0.00018 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00005 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00017 -0.00020 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00255 0.00270 0.00272 0.00245 0.00260 0.00261 -0.00012 -0.00006 -0.00004 0.00003 0.00004 0.00015 -0.00004 0.00006 -0.00002 0.00003 0.00004 -0.00007 0.00011 0.00004 -0.00007 0.00001 -0.00002 0.00002 0.00005 -0.00004 -0.00004 -0.00008 0.00008 0.00004 0.00010 0.00017 -0.00028 -0.00021 0.00115 0.00102 0.00088 0.00075 0.00088 0.00075 0.00000 -0.00005 0.00006 0.00002 -0.00010 -0.00006 -0.00004 -0.00001 -0.00015 -0.00013 -0.00002 -0.00001 0.00009 -0.00010 -0.00004 -0.00023 0.00007 0.00000 0.00006 -0.00001 0.00004 -0.00002 0.00024 0.00017 -0.00006 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 0.00007 2.78926 2.64258 2.66301 2.66355 2.54105 2.57186 2.60100 2.58214 2.61040 2.59141 1.92207 1.92277 2.60698 1.91894 1.91876 2.88390 2.08962 2.08803 2.68294 2.69673 2.67492 2.68129 2.05589 2.67328 2.07406 2.66682 2.07210 2.67009 2.07073 2.67545 2.07080 2.07069 2.18624 2.23942 1.85732 1.81520 1.94719 2.06522 2.08321 2.08482 2.11516 2.08128 2.07593 2.12584 1.98307 1.84216 1.89645 1.92593 1.92730 1.88478 2.23121 1.83733 2.21464 1.94082 2.31492 2.02744 2.10575 2.09693 2.08037 1.97406 2.12632 2.18280 2.07768 2.08425 2.12126 2.10406 2.08915 2.08998 2.09974 2.08397 2.09947 2.22761 2.03795 2.01762 2.09424 2.09316 2.09578 2.09879 2.09126 2.09313 2.08916 2.09697 2.09705 1.77151 -0.34100 -2.35885 -1.34576 2.82492 0.80707 0.00983 -3.13048 3.13152 -0.00879 3.13002 -0.00791 0.00914 -3.12879 -0.00077 -3.13944 -0.00514 3.13265 3.13567 -0.00747 0.00557 -3.13863 3.13934 -0.00183 -0.00126 -3.14028 -0.00078 3.14037 -3.14061 0.00054 0.01270 -3.13118 3.13739 -0.00648 2.12171 -1.03713 -2.09661 1.02773 -0.01417 3.11018 0.00617 -3.13782 -3.13416 0.00504 3.13872 -0.00243 0.00016 -3.14099 3.12545 -0.01525 0.00094 -3.13976 -3.12841 0.01045 -0.00381 3.13505 0.00212 3.14124 -3.14037 -0.00125 0.00365 -3.14096 -3.13519 0.00339 -0.00230 3.13943 -3.14142 0.00031 -0.00056 3.14089 -3.13914 0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.008623 0.002660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.752130e-08 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 13 13 14 14 16 16 17 17 18 7 8 11 9 11 8 15 12 15 12 27 28 15 29 30 10 19 20 9 12 13 14 21 16 22 17 23 18 24 18 25 26 1.476 1.3984 1.4092 1.4095 1.3447 1.361 1.3764 1.3664 1.3814 1.3713 1.0171 1.0175 1.3796 1.0155 1.0154 1.5261 1.1058 1.1049 1.4198 1.427 1.4155 1.4189 1.0879 1.4146 1.0976 1.4112 1.0965 1.413 1.0958 1.4158 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 7 7 8 9 8 12 12 12 27 15 15 29 1 1 1 10 10 19 1 1 3 2 2 8 7 7 13 1 1 2 4 4 5 10 10 16 10 10 17 3 3 4 13 13 18 14 14 18 16 16 17 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 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 8 11 11 11 15 15 27 28 28 29 30 30 10 19 20 19 20 20 3 9 9 8 12 12 13 14 14 2 21 21 5 9 9 16 22 22 17 23 23 4 6 6 18 24 24 18 25 25 17 26 26 125.2703 128.3019 106.4163 104.002 111.5666 118.3293 119.3558 119.4506 121.1936 119.2483 118.94 121.8047 113.6188 105.5606 108.648 110.3486 110.4263 107.9892 127.8421 105.2708 126.8871 111.2015 132.633 116.1653 120.6491 120.1446 119.1991 113.1067 121.8258 125.0672 119.0423 119.4178 121.5399 120.5529 119.698 119.749 120.3043 119.393 120.3025 127.6327 116.7664 115.6007 119.9903 119.9292 120.0804 120.2515 119.8205 119.9277 119.7014 120.1467 120.1518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 9 9 15 15 8 8 15 15 12 12 27 27 28 28 29 29 30 30 1 1 19 19 20 20 1 1 3 3 2 2 8 8 7 7 14 14 7 7 13 13 10 10 22 22 10 10 23 23 13 13 24 24 14 14 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 11 11 8 8 15 15 12 12 15 15 12 12 12 12 15 15 15 15 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 19 20 10 19 20 3 9 3 9 2 21 2 21 8 12 1 21 1 9 4 6 5 9 3 6 4 9 4 9 3 4 3 4 13 14 13 14 13 14 2 12 2 12 4 5 4 5 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 101.3536 -19.6927 -135.3078 -77.2465 161.7073 46.0921 0.5702 -179.36 179.4249 -0.5053 179.3345 -0.4616 0.5261 -179.27 -0.0429 -179.8787 -0.2968 179.4915 179.6541 -0.4301 0.3232 -179.8307 179.872 -0.1055 -0.0749 -179.9225 -0.0423 179.9347 -179.9485 0.0285 0.7222 -179.413 179.7756 -0.3595 121.499 -59.4818 -120.1776 58.8416 -0.8622 178.157 0.3537 -179.7809 -179.5774 0.288 179.8411 -0.1358 0.0117 -179.9652 179.0833 -0.8663 0.055 -179.8946 -179.2498 0.6046 -0.2165 179.6379 0.1172 179.9795 -179.9332 -0.071 0.2065 -179.9626 -179.6466 0.1843 -0.1284 179.8797 -179.9904 0.0177 -0.0327 179.9592 -179.8634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1685999999999 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,9,12,8,15,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s3s4s6;s13;s14;s16s17;s7;s7;s11;s13;s14;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300791 0.000000 2.500410 3.649726 0.000000 4.134084 3.782984 2.490437 0.000000 4.708221 3.112525 4.254852 2.356306 0.000000 4.843072 5.502531 2.362695 2.357691 4.712678 0.000000 1.473418 3.716615 3.141305 5.283420 6.143875 5.440378 0.000000 1.395892 2.334729 1.370187 2.763852 3.727710 3.565131 2.560083 0.000000 2.258728 1.404563 2.495411 2.421083 2.450583 4.121897 3.697319 1.441357 0.000000 2.463857 4.411438 3.855499 5.950267 6.809255 5.974976 1.511281 3.389646 4.443454 0.000000 1.438152 1.335330 3.616081 4.549246 4.363021 5.813390 2.606648 2.268427 2.186118 3.333482 0.000000 3.594542 2.593915 2.884495 1.374156 1.371119 3.613498 4.961349 2.448067 1.427866 5.657032 3.596972 0.000000 3.476121 5.126994 5.220836 7.208063 7.805257 7.365859 2.526686 4.601206 5.468609 1.401073 3.936107 6.764491 0.000000 3.119584 4.895726 3.620556 5.640319 6.772673 5.362788 2.519410 3.524566 4.612673 1.402650 4.102224 5.580549 2.428828 0.000000 3.651148 4.116367 1.383768 1.394500 3.623028 1.389609 4.494449 2.292486 2.735095 5.141996 4.486895 2.374537 6.493744 4.742249 0.000000 4.661994 6.133391 6.152304 8.055155 8.659089 8.112665 3.809770 5.635416 6.448762 2.422155 5.058025 7.657740 1.398403 2.798962 7.341966 0.000000 4.401174 5.938853 4.870834 6.690641 7.740699 6.353924 3.803968 4.797024 5.740025 2.422509 5.185275 6.635240 2.799638 1.396756 5.852916 2.422099 0.000000 5.038843 6.490190 6.009059 7.830686 8.631500 7.675197 4.308980 5.718101 6.567043 2.797753 5.593677 7.602590 2.424018 2.423306 7.069502 1.398198 1.399287 0.000000 2.116417 4.394774 2.802027 5.183621 6.419167 4.910662 1.121592 2.711173 4.059123 2.166243 3.462913 5.136040 3.309350 2.763389 4.175752 4.484082 4.098523 4.800406 0.000000 2.114989 4.068372 4.073260 6.106679 6.749603 6.382983 1.114328 3.372701 4.325472 2.183881 2.819592 5.659970 2.645015 3.445967 5.401167 4.036756 4.599249 4.835278 1.791886 0.000000 2.202405 2.160011 4.601401 5.624440 5.272367 6.854472 2.901066 3.292056 3.240016 3.469852 1.079504 4.627359 3.680468 4.473126 5.547115 4.798018 5.425718 5.565131 3.906325 2.763245 0.000000 3.676842 5.201352 5.737787 7.684296 8.098919 7.997798 2.740115 4.973405 5.744316 2.166121 3.914146 7.121458 1.087825 3.417580 7.038774 2.155690 3.887441 3.407229 3.600235 2.400154 3.408049 0.000000 3.043120 4.777238 2.770289 4.806313 6.218651 4.303906 2.718783 3.014357 4.188106 2.165518 4.195993 4.959152 3.418292 1.093298 3.800288 3.892243 2.164935 3.415855 2.647571 3.791782 4.798652 4.320194 0.000000 5.535055 6.867278 7.190854 9.054294 9.514815 9.190279 4.682601 6.596350 7.329248 3.408460 5.763867 8.577136 2.157692 3.887650 8.387867 1.088688 3.408875 2.159180 5.403201 4.717217 5.331605 2.479267 4.980929 0.000000 5.141049 6.555322 5.155581 6.795579 7.982743 6.261032 4.674559 5.286779 6.192158 3.409317 5.961140 6.896330 3.888794 2.156481 5.949977 3.409345 1.089161 2.160873 4.828498 5.558592 6.311600 4.976591 2.489980 4.308774 0.000000 6.093927 7.427558 6.971561 8.696529 9.469831 8.495048 5.397456 6.721347 7.513441 3.886236 6.585520 8.489071 3.410099 3.409000 7.960125 2.159538 2.160138 1.088482 5.866304 5.903474 6.524268 4.304803 4.314204 2.487354 2.488590 0.000000 5.612761 4.117389 4.830810 2.562693 1.006777 4.810629 7.017023 4.524008 3.363060 7.661378 5.354735 2.076395 8.705405 7.512404 3.948414 9.518854 8.441585 9.400836 7.207142 7.666585 6.276789 9.045961 6.874489 10.398480 8.584491 10.205400 0.000000 4.808763 2.831065 4.858492 3.274739 1.008563 5.618227 6.279467 4.078489 2.658773 6.923326 4.161895 2.069350 7.776505 7.026145 4.438517 8.628987 7.957915 8.712485 6.706918 6.773230 4.930973 7.977147 6.612735 9.404682 8.284337 9.540417 1.735570 0.000000 5.003549 6.035698 2.535715 3.264555 5.609582 1.009204 5.335200 3.883790 4.713853 5.858090 6.146744 4.428975 7.256694 5.228896 2.069773 7.997492 6.221108 7.550920 4.632417 6.259606 7.135922 7.899556 4.157994 9.079487 6.124520 8.371122 5.771292 6.477439 0.000000 5.693128 6.079967 3.267121 2.516634 4.764208 1.009722 6.389462 4.356767 4.675759 6.953355 6.549393 3.884705 8.337680 6.332808 2.069516 9.076522 7.282217 8.612744 5.876899 7.305930 7.613662 8.958021 5.274827 10.151852 7.130442 9.405117 4.651958 5.738293 1.720359 0.000000 0.7944310 0.2536499 0.2188565 -13.98366 -9.99832 -9.98678 -9.96702 -9.95716 -9.95063 -9.92108 -9.91561 -9.90666 -9.90572 -9.90462 -9.90395 -9.90066 -0.93980 -0.89953 -0.85906 -0.82356 -0.80887 -0.78560 -0.77875 -0.70709 -0.68123 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6.078155 4.615620 2.747722 3.034931 4.076469 2.177776 3.966099 4.884219 3.436590 1.096517 3.971022 3.923375 2.180714 3.446448 2.784663 3.816452 4.533779 4.343748 0.000000 5.716077 7.234607 7.376966 9.381941 9.936763 9.439604 4.734212 6.860822 7.673821 3.448220 6.033389 8.955224 2.179164 3.922656 8.644025 1.095786 3.440762 2.179280 5.394010 4.732764 5.561564 2.505965 5.019151 0.000000 5.149154 6.508317 5.440269 7.039504 8.056768 6.760202 4.726541 5.444311 6.267644 3.445861 5.851724 7.034121 3.917392 2.174968 6.285731 3.439312 1.095823 2.180221 4.941407 5.595720 6.111940 5.014944 2.509442 4.346990 0.000000 6.210454 7.626069 7.244590 9.052961 9.793766 8.926991 5.462253 6.975164 7.778785 3.936225 6.682697 8.817530 3.442659 3.444008 8.311165 2.179973 2.182580 1.095764 5.929190 5.941173 6.528364 4.347201 4.351876 2.512493 2.512903 0.000000 5.586144 4.116461 4.809909 2.551934 1.017117 4.776873 6.981863 4.485565 3.356664 7.764522 5.346728 2.069440 8.977347 7.557579 3.925308 9.880351 8.605154 9.714720 7.062533 7.599304 6.276129 9.353225 6.762374 10.844294 8.704634 10.574488 0.000000 4.768633 2.798714 4.839729 3.279434 1.017483 5.602708 6.242157 4.036398 2.638810 6.998456 4.136158 2.070712 8.045686 6.998434 4.426509 8.965397 8.033041 8.961069 6.579033 6.717081 4.906112 8.315630 6.412968 9.839914 8.289876 9.832607 1.772516 0.000000 4.963234 6.027350 2.519070 3.264658 5.612352 1.015463 5.246771 3.857241 4.701858 5.900674 6.095804 4.421752 7.274996 5.442001 2.074450 8.111448 6.514358 7.783582 4.449013 6.105161 7.091036 7.832182 4.455740 9.170912 6.528406 8.650402 5.760931 6.476717 0.000000 5.669470 6.068148 3.269192 2.493504 4.737680 1.015365 6.338011 4.332373 4.658740 7.053351 6.512661 3.855830 8.465491 6.551361 2.071193 9.311121 7.608417 8.935405 5.723942 7.189463 7.586181 9.020410 5.497643 10.389950 7.535973 9.785219 4.600003 5.717304 1.774522 0.000000 0.8373446 0.2378226 0.2097802 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= 199 200 200 200 200 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 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= 7842 LenP2D= 25906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.77D-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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.731242053095 -791.763549083318 -0.032307030224 -791.924430639689 -0.160881556370 -791.933305805730 -0.008875166041 -791.982690559590 -0.049384753860 -791.985248332459 -0.002557772869 -791.985593477728 -0.000345145269 -791.985631419870 -0.000037942142 -791.985638086919 -0.000006667049 -791.985550449154 0.000087637764 -791.985550562249 -0.000000113095 -791.985550691167 -0.000000128918 -791.985550793513 -0.000000102346 -791.985550802614 -0.000000009100 -791.985550803006 -0.000000000393 -791.985550803063 -0.000000000056 -791.985550803078 -0.000000000016 -791.985550803 17 7.883856645000e+02 -4.292407163787e+03 1.488019916605e+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. -2.56126598e-01 -1.59739045e-01 -2.68108584e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006376839 0.009109964 0.003859695 0.005178634 0.006051376 0.005713870 -0.000450561 0.001296660 0.002226264 -0.008721436 -0.002867010 -0.003684625 -0.005606629 0.001371098 -0.001576177 0.001542052 0.008767790 -0.003840790 0.002607348 -0.003076990 -0.012529166 0.017243703 -0.000532903 0.004841416 -0.011793455 -0.005012372 -0.006923031 0.003287137 0.003655974 -0.009506923 0.002033214 -0.022568286 -0.008740888 0.000764925 -0.006524556 -0.003666968 -0.001135368 0.003174378 -0.001890428 0.007101056 -0.006828575 0.000349693 -0.000486883 0.008348601 0.005061738 -0.008970391 0.006462905 0.001831859 0.001811933 -0.008396899 0.005488486 -0.007910946 -0.002227454 0.006560114 0.002518329 0.007847739 0.007166644 0.001800880 -0.002956924 0.005032388 -0.003222443 0.004798081 -0.000234543 0.000144846 0.004811526 -0.004043536 0.001963186 -0.000782580 -0.001194846 -0.004121911 0.002696606 0.000733172 0.000219934 -0.003787928 0.002387055 -0.003750576 -0.001205396 0.003134537 0.006688870 -0.007812864 0.000962324 -0.003566088 0.008220860 0.000324182 -0.008856767 -0.002199837 -0.003574285 0.007310566 0.000167017 0.005732771 0.022568286 0.005925085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.991414244456 -791.991440827839 -0.000026583383 -791.991440848966 -0.000000021128 -791.991440907692 -0.000000058726 -791.991440936646 -0.000000028954 -791.991440937544 -0.000000000899 -791.991440937599 -0.000000000054 -791.991440937614 -0.000000000015 -791.991440937636 -0.000000000022 -791.991440938 9 7.882534424875e+02 -4.278569864454e+03 1.481163808918e+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 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 -14.055170 -14.014171 -14.004592 -13.993092 -13.985763 -13.982269 -9.996580 -9.985102 -9.963529 -9.955251 -9.949806 -9.921135 -9.918098 -9.911587 -9.910929 -9.909956 -9.909382 -9.906392 -0.944254 -0.904104 -0.858865 -0.821221 -0.808558 -0.783723 -0.777491 -0.704921 -0.679837 -0.677847 -0.640369 -0.599324 -0.579424 -0.553256 -0.545182 -0.533560 -0.513400 -0.490883 -0.474706 -0.469157 -0.456436 -0.428537 -0.422756 -0.415221 -0.407326 -0.404025 -0.397707 -0.387111 -0.378703 -0.376648 -0.355955 -0.346878 -0.324140 -0.323166 -0.308726 -0.302265 -0.261589 -0.260402 -0.235207 -0.230444 -0.226448 -0.221090 -0.206120 -0.194893 -0.172309 -0.045447 -0.042140 -0.040697 -0.013892 0.007469 0.068735 0.077061 0.084341 0.092431 0.095692 0.109006 0.110894 0.114687 0.120054 0.128560 0.129309 0.134195 0.139145 0.148204 0.152863 0.155043 0.175809 0.184836 0.199631 0.209937 0.219191 0.221718 0.234390 0.245676 0.253792 0.259481 0.265165 0.270879 0.274198 0.277920 0.289519 0.295968 0.303945 0.309569 0.310211 0.324781 0.333743 0.342184 0.346739 0.348886 0.355252 0.358056 0.362321 0.367729 0.376015 0.388976 0.391537 0.399191 0.401186 0.407911 0.412178 0.429834 0.433728 0.441517 0.447605 0.452310 0.460604 0.466009 0.473430 0.490172 0.491888 0.513726 0.526643 0.533214 0.551771 0.558487 0.574538 0.589466 0.601724 0.610124 0.617192 0.627103 0.635604 0.647457 0.658051 0.668796 0.683896 0.695567 0.697820 0.706727 0.736700 0.756938 0.764641 0.794622 0.820601 0.839850 0.852821 0.873847 0.883438 0.902992 0.919803 0.924856 0.940197 0.948697 0.960496 0.989819 0.998279 1.005010 1.033074 1.050387 1.082406 1.091801 1.118545 1.135587 1.156801 1.180383 1.211835 1.214008 1.266484 1.293055 1.319894 1.346318 1.385770 1.457556 1.467537 1.499501 1.519621 1.591065 22.295135 22.363301 22.455586 22.506765 22.527456 22.553186 22.584774 22.611680 22.651192 22.674351 22.728463 22.773151 31.459877 31.475412 31.503460 31.549263 31.565085 31.586349 22.044579 22.045868 22.046084 22.047507 22.046244 22.046351 15.959023 15.956767 15.953094 15.955441 15.957182 15.955617 15.951126 15.955075 15.955985 15.956209 15.955935 15.954649 1.781192 1.853834 1.932009 1.961816 1.937536 1.983608 1.671576 1.663591 1.868455 1.611065 1.669833 1.735051 1.755790 1.470369 1.551248 1.499573 1.438864 1.598903 1.476229 1.206540 1.319021 1.533011 1.425503 1.701188 1.442830 1.284294 1.521471 1.590921 1.252408 1.196137 1.353816 1.298549 1.082991 1.256365 1.427492 1.365606 1.906759 1.513530 1.512374 1.183066 1.721879 1.492094 1.756238 1.907334 1.672026 1.445618 1.609787 1.606059 1.941164 1.943115 1.426485 1.487401 1.653233 1.184512 1.321622 1.361272 1.666466 1.358591 2.183975 1.153033 1.244186 1.491661 1.278895 1.202102 1.541132 1.482583 1.257861 1.726915 1.924155 1.345012 1.454242 1.268801 1.546807 1.685381 1.519176 1.276196 1.492534 1.456701 1.805924 1.324306 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PT3222.100S 2018-01-11T00:04:18.000+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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.169299 -0.078613 -0.104092 -0.122653 -0.617886 -0.573137 -0.594818 0.192520 -0.122108 0.513353 -0.222638 0.183016 -0.437386 -0.364369 -0.026089 -0.223712 -0.234518 -0.239781 0.253008 0.224518 0.262859 0.235124 0.276018 0.229965 0.232389 0.233667 0.324347 0.339193 0.313487 0.317635 0.00000 -13.98227 -9.99658 -9.98510 -9.96353 -9.95525 -9.94981 -9.92113 -9.91810 -9.91159 -9.91093 -9.90996 -9.90938 -9.90639 -0.94425 -0.90410 -0.85886 -0.82122 -0.80856 -0.78372 -0.77749 -0.70492 -0.67984 -0.67785 -0.64037 -0.59932 -0.57942 -0.55326 -0.54518 -0.53356 -0.51340 -0.49088 -0.47471 -0.46916 -0.45644 -0.42854 -0.42276 -0.41522 -0.40733 -0.40403 -0.39771 -0.38711 -0.37870 -0.37665 -0.35596 -0.34688 -0.32414 -0.32317 -0.30873 -0.30227 -0.26159 -0.26040 -0.23521 -0.23044 -0.22645 -0.22109 -0.20612 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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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.15921 0.83096 0.82828 0.71625 0.99740 0.99391 1.09153 0.14124 0.08806 0.32619 1.15983 0.83028 0.88735 0.77341 0.93968 1.02097 0.93998 0.04906 0.20563 0.28106 1.15963 0.83046 0.87263 0.73168 0.99610 0.96768 0.99817 0.14225 0.07772 0.32227 1.15962 0.83052 0.87317 0.71778 1.06912 0.94998 0.94715 0.27624 0.05129 0.24224 1.15905 0.83135 0.81905 0.74439 1.01022 1.01446 1.13250 0.25028 0.22297 0.43923 1.15906 0.83137 0.82112 0.72378 1.03174 0.97764 1.14762 0.23349 0.22463 0.44388 1.17425 0.81418 0.72789 0.73662 0.81080 0.96446 0.88582 0.07940 0.23652 0.14444 1.17428 0.81407 0.76835 0.25331 0.85208 0.88775 0.85492 0.02838 -0.01367 0.18178 1.17415 0.81406 0.74648 0.38562 0.91138 0.84949 0.89727 0.03753 0.09904 0.22170 1.17441 0.81403 0.75805 0.37202 0.88813 0.85308 0.84026 -0.13894 -0.05390 -0.01688 1.17439 0.81422 0.77576 0.43433 0.89679 0.85423 0.82195 0.13001 0.13476 0.19303 1.17442 0.81407 0.77881 0.24162 0.88020 0.87341 0.79373 0.13287 0.00834 0.11548 1.17440 0.81407 0.75217 0.55293 0.90016 0.85653 0.85390 0.08332 0.22975 0.22197 1.17439 0.81403 0.75287 0.56301 0.92570 0.84662 0.84016 0.16636 0.16729 0.10974 1.17444 0.81433 0.78189 0.24105 0.85991 0.85156 0.81228 0.25881 0.02569 0.20201 1.17442 0.81416 0.75616 0.51908 0.91491 0.84924 0.83894 0.13864 0.12379 0.08825 1.17442 0.81413 0.75604 0.52427 0.89564 0.85638 0.85070 -0.01613 0.18655 0.18441 1.17443 0.81417 0.75607 0.53246 0.91073 0.84213 0.84788 0.10312 0.10105 0.15678 0.50568 0.23411 0.51320 0.25827 0.51267 0.22458 0.51627 0.25469 0.51328 0.22472 0.51600 0.25702 0.51580 0.25635 0.51576 0.25437 0.48858 0.18717 0.48721 0.17038 0.49045 0.18676 0.48968 0.18401 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.173035 -0.087223 -0.098586 -0.117092 -0.623487 -0.594312 -0.574395 0.198745 -0.136739 0.509731 -0.229466 0.187043 -0.439197 -0.360177 -0.021976 -0.217590 -0.226403 -0.238819 0.260206 0.228529 0.262751 0.229042 0.261997 0.226986 0.227844 0.229871 0.324251 0.342402 0.322790 0.326310 0.00000 -3.25941078e-01 -3.07760867e-01 -1.46716347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8285 -0.7823 -0.3729 1.1989 -86.9608 -95.6436 -101.6773 -6.4054 4.0847 -1.7427 7.7998 -0.8830 -6.9167 -6.4054 4.0847 -1.7427 27.8700 -45.3240 -2.3118 18.6131 17.2841 48.1570 1.2025 -0.5031 -16.3275 33.4083 -4519.7885 -1080.8707 -548.6724 84.9444 123.1333 -67.5777 10.4234 47.8456 -44.7484 -952.1275 -886.1805 -274.0860 8.1859 -14.9541 67.1075 0 -791.9914409 4.559E-9 8.517E-6 5.798936,-0.6565082,-5.1424278,-4.7622498,3.0368895,-1.2956463 C01 [X(C12H12N6)] -0.3259411 -0.3077609 -0.1467163 @ 0.000018524 -0.000010250 -0.000007486 0.000003863 -0.000014653 -0.000003173 -0.000009877 0.000006820 -0.000000225 0.000004752 -0.000008445 0.000003227 -0.000008307 -0.000011918 -0.000007797 -0.000004551 0.000014592 0.000007161 -0.000010047 -0.000003244 0.000007282 0.000002047 0.000004546 -0.000008366 -0.000006181 0.000009862 0.000001487 0.000007574 0.000025162 -0.000037153 0.000005864 0.000001175 0.000005500 0.000000487 0.000003608 -0.000004801 0.000009605 -0.000001690 0.000000417 0.000001610 0.000008841 0.000006389 -0.000004783 -0.000017481 0.000003980 -0.000002399 0.000003917 -0.000003605 0.000015129 0.000002411 -0.000000548 -0.000010046 0.000003674 0.000002702 0.000007734 -0.000001949 0.000020974 -0.000000005 -0.000004342 -0.000002686 0.000001419 0.000000828 -0.000003075 -0.000005423 0.000001024 0.000002681 -0.000015895 -0.000019171 0.000009079 -0.000000259 0.000004432 -0.000001346 -0.000000798 0.000003580 0.000000109 -0.000000858 0.000006147 0.000001377 0.000003793 -0.000001046 0.000003474 0.000003368 0.000000312 0.000002191 -0.000001624 -0.000002714 0.000002668 -0.000004716 -0.000004025 -0.000000437 228.1685999999999 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,9,12,8,15,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s3s4s6;s13;s14;s16s17;s7;s7;s11;s13;s14;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000238930 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,9,12,8,15,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s3s4s6;s13;s14;s16s17;s7;s7;s11;s13;s14;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24549.inp" -scrdir="/scratch/" chk=000238930-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238930 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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| 0.000164 0.000048 0.094713 0.031555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.263317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.1611446284 204 480 204 63 63 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 0 228.1685999999999 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,9,12,8,15,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s3s4s6;s13;s14;s16s17;s7;s7;s11;s13;s14;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298094 0.000000 2.478518 3.649045 0.000000 4.101403 3.778932 2.474755 0.000000 4.681498 3.101834 4.243380 2.359416 0.000000 4.805881 5.488740 2.346904 2.336288 4.695507 0.000000 1.476024 3.724085 3.088437 5.230385 6.113324 5.371127 0.000000 1.398405 2.334490 1.360995 2.725541 3.693719 3.532299 2.553023 0.000000 2.239880 1.409508 2.487503 2.412265 2.442190 4.101900 3.676639 1.419753 0.000000 2.512509 4.489255 3.943522 6.049320 6.902546 6.091266 1.526122 3.502570 4.537611 0.000000 1.409203 1.344656 3.579576 4.519350 4.349073 5.766497 2.596712 2.248388 2.170708 3.355942 0.000000 3.572053 2.597665 2.872397 1.366404 1.371320 3.589221 4.929405 2.416398 1.427046 5.760155 3.583520 0.000000 3.618461 5.390219 5.331215 7.404761 8.069119 7.497991 2.556404 4.792086 5.704443 1.415508 4.138607 7.006899 0.000000 3.107762 4.845721 3.806296 5.764836 6.792093 5.642208 2.552853 3.632065 4.642486 1.418866 3.993592 5.644592 2.444675 0.000000 3.620748 4.109892 1.376387 1.381354 3.613117 1.379574 4.437022 2.263603 2.722975 5.244053 4.448590 2.359358 6.643165 4.935583 0.000000 4.812726 6.418575 6.338754 8.344559 8.997907 8.367794 3.858703 5.875698 6.736202 2.457774 5.254352 7.975674 1.414635 2.826874 7.587220 0.000000 4.436032 5.962794 5.118047 6.925351 7.867245 6.751060 3.851823 4.969483 5.858300 2.454693 5.135294 6.804281 2.821571 1.411236 6.142725 2.446077 0.000000 5.145912 6.668718 6.252605 8.137907 8.909514 8.045526 4.366497 5.951182 6.803790 2.840462 5.679194 7.889164 2.448648 2.451377 7.375398 1.412958 1.415792 0.000000 2.068105 4.334626 2.640330 5.017938 6.289302 4.723962 1.105776 2.608688 3.947321 2.173803 3.405365 4.998960 3.279606 2.853946 4.004981 4.490062 4.185345 4.855029 0.000000 2.107724 4.073607 3.964300 6.002882 6.692421 6.232844 1.104934 3.324426 4.277154 2.174156 2.831628 5.592060 2.639702 3.464702 5.281511 4.051851 4.628085 4.865500 1.788378 0.000000 2.187787 2.161641 4.573792 5.602769 5.262783 6.816531 2.907202 3.284658 3.230855 3.450755 1.087937 4.620779 3.856832 4.303915 5.517673 4.938225 5.289602 5.564208 3.892387 2.822908 0.000000 3.853913 5.554413 5.798132 7.864001 8.408444 8.043604 2.760817 5.159233 6.014873 2.178918 4.225261 7.383884 1.097555 3.440189 7.138411 2.178684 3.919123 3.441355 3.527773 2.379438 3.754105 0.000000 2.951616 4.573956 2.967637 4.839006 6.078155 4.615620 2.747722 3.034931 4.076469 2.177776 3.966099 4.884218 3.436591 1.096517 3.971021 3.923376 2.180714 3.446448 2.784663 3.816453 4.533779 4.343749 0.000000 5.716077 7.234607 7.376966 9.381941 9.936763 9.439604 4.734212 6.860822 7.673822 3.448220 6.033389 8.955223 2.179163 3.922655 8.644024 1.095786 3.440762 2.179280 5.394010 4.732764 5.561564 2.505966 5.019151 0.000000 5.149155 6.508318 5.440269 7.039504 8.056768 6.760203 4.726541 5.444312 6.267645 3.445861 5.851724 7.034122 3.917392 2.174968 6.285731 3.439311 1.095823 2.180221 4.941407 5.595720 6.111941 5.014945 2.509442 4.346989 0.000000 6.210453 7.626069 7.244590 9.052961 9.793766 8.926991 5.462252 6.975164 7.778785 3.936225 6.682697 8.817530 3.442659 3.444008 8.311165 2.179972 2.182580 1.095764 5.929190 5.941173 6.528364 4.347201 4.351876 2.512493 2.512902 0.000000 5.586145 4.116461 4.809909 2.551935 1.017117 4.776873 6.981863 4.485565 3.356664 7.764522 5.346727 2.069441 8.977347 7.557579 3.925309 9.880351 8.605153 9.714719 7.062532 7.599304 6.276128 9.353225 6.762373 10.844294 8.704634 10.574488 0.000000 4.768634 2.798715 4.839729 3.279434 1.017483 5.602708 6.242158 4.036399 2.638810 6.998457 4.136158 2.070712 8.045686 6.998434 4.426509 8.965398 8.033041 8.961069 6.579033 6.717082 4.906113 8.315631 6.412968 9.839914 8.289877 9.832608 1.772515 0.000000 4.963234 6.027350 2.519069 3.264657 5.612352 1.015463 5.246771 3.857241 4.701858 5.900673 6.095804 4.421751 7.274996 5.442000 2.074449 8.111447 6.514357 7.783582 4.449012 6.105161 7.091035 7.832181 4.455740 9.170912 6.528406 8.650401 5.760931 6.476717 0.000000 5.669471 6.068149 3.269193 2.493504 4.737680 1.015365 6.338012 4.332373 4.658740 7.053351 6.512662 3.855831 8.465492 6.551361 2.071193 9.311121 7.608417 8.935406 5.723942 7.189463 7.586181 9.020411 5.497643 10.389950 7.535973 9.785219 4.600003 5.717305 1.774522 0.000000 C12H12N6 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 0 228.1685999999999 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,9,12,8,15,5,6,2,4,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:30NN2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s1s3;s2s8;s7;s1s2;s4s5s9;s10;s10;s3s4s6;s13;s14;s16s17;s7;s7;s11;s13;s14;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8373445 0.2378226 0.2097802 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= 7842 LenP2D= 25906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.77D-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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.747301488102 -791.780395144592 -0.033093656491 -791.934760020710 -0.154364876118 -791.932492828870 0.002267191840 -791.988546602366 -0.056053773496 -791.991085776137 -0.002539173771 -791.991457348956 -0.000371572819 -791.991495480745 -0.000038131788 -791.991502438158 -0.000006957414 -791.991441652703 0.000060785455 -791.991441959048 -0.000000306344 -791.991441977749 -0.000000018701 -791.991442165168 -0.000000187419 -791.991442172119 -0.000000006951 -791.991442172494 -0.000000000374 -791.991442172580 -0.000000000086 -791.991442172569 0.000000000010 -791.991442172572 -0.000000000003 -791.991442173 18 7.882534168365e+02 -4.278569703640e+03 1.481163700003e+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= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 9.55D-15 1.08D-09 XBig12= 4.48D+02 9.88D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.26D+02 1.80D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 5.43D-01 6.56D-02. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 3.67D-04 1.93D-03. 75 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.03D-07 3.73D-05. 13 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.17D-11 2.17D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.43D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.728 -20.107 168.231 -13.122 4.386 115.593 401.234 -51.894 350.143 -47.165 9.470 223.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1919.900S 2018-01-11T00:16:14.000+01:00 -14.05517 -14.01417 -14.00460 -13.99309 -13.98577 -13.98228 -9.99659 -9.98511 -9.96353 -9.95525 -9.94981 -9.92113 -9.91810 -9.91158 -9.91092 -9.90995 -9.90938 -9.90638 -0.94426 -0.90411 -0.85887 -0.82122 -0.80856 -0.78373 -0.77749 -0.70492 -0.67984 -0.67784 -0.64037 -0.59933 -0.57943 -0.55325 -0.54518 -0.53356 -0.51340 -0.49088 -0.47471 -0.46915 -0.45644 -0.42854 -0.42276 -0.41522 -0.40732 -0.40402 -0.39771 -0.38711 -0.37870 -0.37665 -0.35595 -0.34688 -0.32414 -0.32317 -0.30872 -0.30226 -0.26160 -0.26041 -0.23521 -0.23044 -0.22645 -0.22109 -0.20612 -0.19490 -0.17231 -0.04545 -0.04214 -0.04070 -0.01389 0.00747 0.06873 0.07705 0.08434 0.09243 0.09569 0.10901 0.11089 0.11469 0.12006 0.12855 0.12931 0.13419 0.13915 0.14819 0.15286 0.15505 0.17580 0.18482 0.19963 0.20992 0.21918 0.22172 0.23440 0.24570 0.25379 0.25951 0.26520 0.27088 0.27420 0.27791 0.28954 0.29597 0.30395 0.30956 0.31021 0.32477 0.33373 0.34218 0.34671 0.34887 0.35524 0.35807 0.36231 0.36772 0.37597 0.38897 0.39155 0.39919 0.40117 0.40791 0.41216 0.42984 0.43376 0.44154 0.44758 0.45231 0.46061 0.46598 0.47343 0.49018 0.49190 0.51374 0.52664 0.53321 0.55177 0.55847 0.57453 0.58948 0.60173 0.61016 0.61720 0.62712 0.63558 0.64747 0.65806 0.66880 0.68387 0.69557 0.69780 0.70674 0.73675 0.75693 0.76466 0.79463 0.82062 0.83987 0.85284 0.87387 0.88348 0.90300 0.91979 0.92485 0.94019 0.94870 0.96050 0.98983 0.99829 1.00502 1.03308 1.05040 1.08241 1.09180 1.11855 1.13560 1.15682 1.18037 1.21185 1.21402 1.26647 1.29305 1.31987 1.34632 1.38576 1.45759 1.46754 1.49952 1.51963 1.59106 22.29514 22.36330 22.45558 22.50676 22.52746 22.55319 22.58477 22.61168 22.65120 22.67435 22.72846 22.77316 31.45987 31.47541 31.50346 31.54926 31.56508 31.58634 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.172981 -0.087250 -0.098598 -0.117074 -0.623496 -0.594199 -0.574371 0.198704 -0.136772 0.509690 -0.229546 0.187023 -0.439199 -0.360154 -0.021980 -0.217548 -0.226424 -0.238872 0.260225 0.228507 0.262809 0.229038 0.262017 0.226971 0.227847 0.229900 0.324258 0.342394 0.322781 0.326303 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 N N N N N N C C C C C C C C C C C C -0.172981 -0.087250 -0.098598 -0.117074 0.043155 0.054885 -0.085639 0.198704 -0.136772 0.509690 0.033263 0.187023 -0.210161 -0.098137 -0.021980 0.009423 0.001423 -0.008973 0.00000 3.04872190e-01 3.42052149e-01 -1.11836925e-01 2.25728202e+02 -2.01072502e+01 1.68230506e+02 -1.31220265e+01 4.38610378e+00 1.15593494e+02 -6.8667 -0.0004 -0.0003 0.0006 2.4277 7.3797 13.8910 29.3853 40.6115 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 9.4944 29.2041 40.5970 109.2331 147.4122 158.4677 205.8084 226.6569 260.8767 271.8995 316.4233 356.2028 368.7127 403.1305 416.1064 458.6776 484.2611 485.7833 515.8681 525.5162 538.7998 576.1741 606.8313 617.5645 623.2180 644.8581 666.7311 701.0628 714.6185 717.2869 769.3912 777.4776 799.4015 809.6265 814.0595 856.2639 909.6910 917.5866 957.3459 979.7392 990.0824 999.0378 1013.6773 1026.6232 1033.4700 1084.6934 1126.9472 1146.6052 1173.2054 1185.5496 1189.8038 1212.3810 1255.2481 1285.5214 1304.6039 1336.7285 1342.5615 1362.7317 1382.3907 1388.2844 1433.6051 1444.3342 1458.4197 1465.5274 1484.8853 1496.1958 1569.0289 1583.5887 1596.3014 1598.1911 1615.5165 1631.7097 3006.1459 3063.4220 3113.8505 3125.0722 3136.0013 3147.5801 3164.1438 3231.1319 3544.6524 3568.5052 3700.5404 3728.9040 4.4400 4.4197 5.5211 5.7750 5.8434 4.3449 4.7767 6.4171 3.5150 4.4329 2.7034 3.7323 3.7210 2.8072 1.2049 3.5452 7.1759 1.2280 1.0465 5.5097 1.0698 4.6361 4.1454 5.8170 4.8726 5.6520 6.9998 3.0910 3.6634 2.6296 2.7356 2.4783 2.9267 7.5701 3.4530 1.2469 2.2434 1.6240 1.9212 1.3893 6.1342 1.3271 4.5278 2.3033 2.7485 1.6337 2.0706 1.8568 1.0556 1.8610 1.1340 2.7100 3.9848 3.6541 1.9459 1.4285 4.5537 1.4671 8.6756 5.7119 3.1675 2.2400 4.0273 1.3506 2.3131 2.5869 2.4432 5.6313 6.0302 1.4639 5.9383 2.4377 1.0593 1.1041 1.0880 1.0863 1.0914 1.0962 1.1015 1.0980 1.0441 1.0439 1.1057 1.1060 0.0002 0.0022 0.0054 0.0406 0.0748 0.0643 0.1192 0.1942 0.1409 0.1931 0.1595 0.2790 0.2980 0.2688 0.1229 0.4394 0.9915 0.1707 0.1641 0.8965 0.1830 0.9068 0.8994 1.3071 1.1150 1.3848 1.8333 0.8951 1.1023 0.7971 0.9541 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