Gaussian 09 GINC-KIMIK2075 CBGUSER 000184481 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:8,9,4,5,13,14,11,10,15,12,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s7;s7;s10;s11;s12s13;s2s12;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26155.inp" -scrdir="/scratch/" chk=000184481.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 000184481 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 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 6 15 4 5 6 8 16 17 9 18 19 7 10 11 20 21 22 23 24 25 12 26 13 27 14 15 14 28 29 30 1.224 1.2129 1.4911 1.4843 1.3936 1.5274 1.1191 1.1112 1.5282 1.1136 1.1146 1.502 1.3978 1.4019 1.0948 1.0987 1.0962 1.0961 1.1021 1.0962 1.402 1.0998 1.3991 1.0927 1.4031 1.4895 1.3969 1.0896 1.0905 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 8 8 16 3 3 3 9 9 18 1 1 3 6 6 10 4 4 4 20 20 21 5 5 5 23 23 24 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 2 2 12 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 6 8 16 17 16 17 17 9 18 19 18 19 19 3 7 7 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 14 15 15 14 28 28 13 29 29 12 30 30 116.9549 118.6706 124.3732 111.5503 108.4381 108.9553 109.7315 110.8183 107.22 111.8847 109.7165 108.6003 110.2805 110.0158 106.1675 120.2407 121.3411 118.4124 121.2408 118.5198 120.1177 112.3983 111.1058 110.7961 107.3781 107.7246 107.207 112.1192 111.828 111.0995 106.8658 107.5489 107.1028 119.8899 120.7636 119.3435 119.9056 119.7873 120.3037 119.9885 119.4195 120.5919 120.1591 119.7929 120.0458 119.9334 120.2624 119.8042 122.4611 121.5677 115.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 3 3 6 6 11 11 6 6 10 10 7 7 26 26 7 7 27 27 10 10 15 15 10 10 14 14 11 11 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 8 16 17 8 16 17 9 18 19 9 18 19 1 7 1 7 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 11 10 11 12 26 12 26 13 27 13 27 14 15 14 15 14 28 14 28 13 29 13 29 2 30 2 30 12 29 12 29 81.8569 -157.1927 -40.8039 -98.5217 22.4288 138.8175 84.1922 -153.0729 -37.434 -95.4054 27.3295 142.9685 1.082 -179.7847 -179.3268 -0.1935 -60.2789 60.076 179.1401 179.5282 -60.1169 58.9472 61.3086 -178.3365 -59.2724 -58.6266 61.3845 -179.004 178.9598 -61.0292 58.5824 62.1812 -177.8077 -58.1962 -116.7391 59.255 64.1376 -119.8684 176.7214 -3.9047 0.7908 -179.8354 -176.9178 2.4156 -0.8773 178.456 -0.4509 179.424 -179.8337 0.0413 0.6236 -179.916 -178.7062 0.7541 0.1981 -179.7736 -179.6753 0.3529 -7.4961 172.6738 172.3781 -7.452 -0.2852 179.6867 -179.7442 0.2277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 7260 NPrTT= 36945 LenC2= 6725 LenP2D= 22590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.73D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00392 0.00400 0.00547 0.00831 0.00905 0.00958 0.01686 0.01720 0.02007 0.02066 0.02082 0.02087 0.02094 0.02114 0.02124 0.02206 0.04278 0.04768 0.05080 0.05353 0.05421 0.05507 0.05559 0.05685 0.05719 0.07118 0.09421 0.09657 0.12844 0.13008 0.15231 0.15691 0.15910 0.15999 0.15999 0.16000 0.16011 0.16038 0.16098 0.16099 0.16241 0.21796 0.21991 0.22124 0.22435 0.22875 0.23493 0.23611 0.24069 0.24939 0.24963 0.26373 0.29403 0.29560 0.31337 0.31884 0.32143 0.32361 0.32394 0.32556 0.33304 0.33533 0.33622 0.33761 0.33867 0.34063 0.34110 0.34172 0.34275 0.34454 0.34515 0.34780 0.34903 0.37298 0.41392 0.41874 0.44844 0.45314 0.45681 0.46394 0.47799 0.81961 0.96616 RFO step: Lambda=-4.05346605D-07. 1 2 0.00138770 0.00000096 0.00000160 0.00000148 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 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 2.41565 2.38281 2.81183 2.80449 2.62869 2.91843 2.08328 2.08828 2.91749 2.08195 2.09618 2.86011 2.66595 2.68981 2.08958 2.08353 2.08870 2.08737 2.08546 2.08859 2.68353 2.06825 2.66645 2.06901 2.68046 2.80520 2.66840 2.06902 2.07391 2.11644 2.03013 2.03472 2.19360 1.96845 1.87810 1.88128 1.90931 1.93241 1.89203 1.99224 1.89990 1.87924 1.92230 1.90470 1.86049 2.11588 2.07279 2.09441 2.16114 2.04090 2.07561 1.94959 1.91962 1.92095 1.90021 1.88163 1.89048 1.94827 1.95070 1.91559 1.88291 1.88015 1.88364 2.10273 2.12532 2.05472 2.10959 2.06387 2.10948 2.09507 2.09927 2.08884 2.09289 2.09180 2.09844 2.09006 2.08974 2.10335 2.17605 2.10529 2.00184 1.47590 -2.69992 -0.66267 -1.44235 0.66502 2.70226 1.32370 -2.80413 -0.79369 -2.06424 0.09111 2.10155 0.03569 -3.09039 -2.85897 0.29813 -1.01767 1.09441 -3.10723 -3.10711 -0.99503 1.08652 1.09199 -3.07911 -0.99757 -1.02819 1.08246 -3.11150 3.11179 -1.06075 1.02848 1.07505 -3.09749 -1.00826 -2.38180 0.64540 0.74466 -2.51132 3.04617 -0.06373 0.02110 -3.08880 -3.06582 0.05227 -0.03278 3.08531 0.00140 -3.14120 3.11255 -0.03005 0.02164 -3.13130 -3.09583 0.03441 -0.01285 3.13875 3.12974 -0.00184 -0.01794 3.12772 3.12265 -0.01488 0.00140 3.13290 -3.12880 0.00270 -0.00028 -0.00016 0.00002 0.00000 0.00004 -0.00006 0.00009 -0.00007 0.00003 -0.00005 0.00006 -0.00002 -0.00008 0.00003 -0.00003 -0.00005 0.00002 -0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00008 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 -0.00006 -0.00005 0.00004 0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00011 0.00014 0.00010 -0.00009 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00004 0.00003 -0.00006 -0.00007 0.00005 0.00001 -0.00004 0.00005 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00016 -0.00006 -0.00006 0.00019 -0.00010 0.00013 -0.00013 -0.00002 -0.00003 0.00000 0.00002 -0.00009 0.00008 0.00002 0.00013 -0.00011 -0.00002 -0.00018 0.00014 0.00003 -0.00012 -0.00004 0.00010 0.00002 0.00004 0.00000 0.00005 -0.00017 0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00007 -0.00004 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00018 0.00007 0.00009 -0.00097 -0.00072 -0.00070 0.00010 -0.00003 0.00001 0.00100 0.00086 0.00090 -0.00028 -0.00071 -0.00116 -0.00160 0.00038 0.00030 0.00033 0.00009 0.00001 0.00005 0.00011 0.00003 0.00007 0.00018 0.00012 0.00009 0.00027 0.00021 0.00018 0.00025 0.00019 0.00016 0.00172 0.00163 0.00215 0.00205 -0.00019 -0.00013 -0.00011 -0.00004 0.00012 0.00021 0.00001 0.00010 0.00012 0.00012 0.00006 0.00006 0.00007 0.00004 -0.00003 -0.00006 -0.00004 -0.00005 -0.00004 -0.00006 -0.00002 -0.00003 -0.00002 -0.00003 -0.00006 -0.00004 -0.00003 -0.00001 -0.00038 -0.00021 -0.00005 0.00006 0.00016 -0.00031 0.00022 -0.00013 0.00002 -0.00018 0.00016 -0.00009 -0.00021 0.00011 -0.00008 -0.00009 0.00005 -0.00011 -0.00001 0.00004 -0.00010 0.00004 -0.00018 -0.00001 -0.00012 -0.00008 -0.00001 -0.00003 -0.00009 -0.00012 -0.00011 0.00000 0.00006 0.00004 0.00036 -0.00014 -0.00014 -0.00027 0.00018 0.00008 -0.00020 0.00024 0.00007 -0.00013 -0.00007 -0.00021 -0.00015 0.00036 0.00062 -0.00050 -0.00009 0.00040 -0.00013 0.00003 -0.00011 -0.00005 -0.00016 -0.00010 0.00030 0.00004 -0.00005 -0.00010 -0.00009 0.00001 0.00014 -0.00013 0.00010 -0.00013 0.00002 0.00009 -0.00006 -0.00003 -0.00006 -0.00004 0.00010 -0.00004 -0.00003 0.00007 -0.00009 -0.00013 0.00022 -0.00206 -0.00197 -0.00164 -0.00185 -0.00175 -0.00143 0.00095 0.00094 0.00089 0.00071 0.00070 0.00064 -0.00003 0.00017 0.00023 0.00043 -0.00049 -0.00045 -0.00070 -0.00087 -0.00083 -0.00108 -0.00084 -0.00080 -0.00105 -0.00052 -0.00045 -0.00035 -0.00036 -0.00029 -0.00019 -0.00025 -0.00018 -0.00007 -0.00008 0.00026 -0.00028 0.00007 0.00052 0.00007 0.00019 -0.00026 -0.00033 -0.00050 0.00004 -0.00013 -0.00016 -0.00021 0.00027 0.00022 -0.00031 -0.00014 -0.00014 0.00004 -0.00011 -0.00001 -0.00006 0.00004 0.00086 0.00101 0.00081 0.00096 0.00034 0.00025 0.00017 0.00007 -0.00033 -0.00017 -0.00002 0.00000 0.00009 -0.00026 0.00023 -0.00017 0.00007 -0.00016 0.00016 -0.00005 -0.00019 0.00008 -0.00008 -0.00010 0.00005 -0.00011 -0.00002 0.00004 -0.00007 0.00005 -0.00016 -0.00001 -0.00009 -0.00008 0.00000 -0.00003 -0.00008 -0.00014 -0.00006 0.00017 0.00001 -0.00002 0.00054 -0.00024 -0.00001 -0.00040 0.00017 0.00005 -0.00020 0.00027 -0.00002 -0.00005 -0.00005 -0.00008 -0.00026 0.00035 0.00044 -0.00035 -0.00006 0.00028 -0.00017 0.00013 -0.00009 -0.00001 -0.00016 -0.00005 0.00013 0.00009 -0.00003 -0.00009 -0.00006 0.00001 0.00015 -0.00015 0.00007 -0.00005 -0.00002 0.00005 -0.00001 -0.00004 -0.00005 -0.00004 0.00010 -0.00002 -0.00005 0.00007 -0.00008 -0.00017 0.00025 -0.00225 -0.00190 -0.00155 -0.00282 -0.00247 -0.00212 0.00105 0.00091 0.00090 0.00170 0.00156 0.00155 -0.00030 -0.00054 -0.00093 -0.00116 -0.00010 -0.00015 -0.00037 -0.00077 -0.00081 -0.00103 -0.00072 -0.00076 -0.00099 -0.00034 -0.00033 -0.00025 -0.00010 -0.00008 -0.00001 0.00000 0.00001 0.00009 0.00163 0.00189 0.00187 0.00212 0.00033 -0.00006 0.00009 -0.00030 -0.00022 -0.00030 0.00006 -0.00002 -0.00005 -0.00009 0.00033 0.00028 -0.00025 -0.00010 -0.00016 -0.00002 -0.00014 -0.00007 -0.00010 -0.00002 0.00084 0.00097 0.00080 0.00093 0.00028 0.00021 0.00014 0.00007 2.41532 2.38263 2.81181 2.80448 2.62878 2.91818 2.08351 2.08811 2.91756 2.08179 2.09634 2.86007 2.66576 2.68989 2.08951 2.08343 2.08875 2.08726 2.08544 2.08863 2.68346 2.06830 2.66629 2.06900 2.68037 2.80512 2.66841 2.06900 2.07383 2.11630 2.03008 2.03489 2.19361 1.96843 1.87864 1.88104 1.90930 1.93200 1.89220 1.99229 1.89970 1.87950 1.92228 1.90465 1.86044 2.11580 2.07253 2.09475 2.16158 2.04054 2.07555 1.94987 1.91945 1.92108 1.90012 1.88163 1.89032 1.94822 1.95083 1.91568 1.88288 1.88006 1.88358 2.10274 2.12547 2.05457 2.10966 2.06381 2.10946 2.09512 2.09926 2.08881 2.09284 2.09175 2.09854 2.09004 2.08969 2.10342 2.17597 2.10512 2.00209 1.47366 -2.70182 -0.66422 -1.44516 0.66254 2.70014 1.32476 -2.80322 -0.79279 -2.06253 0.09267 2.10310 0.03539 -3.09093 -2.85990 0.29697 -1.01777 1.09427 -3.10760 -3.10788 -0.99584 1.08548 1.09127 -3.07988 -0.99856 -1.02853 1.08213 -3.11175 3.11169 -1.06083 1.02847 1.07505 -3.09747 -1.00817 -2.38016 0.64729 0.74653 -2.50920 3.04649 -0.06379 0.02119 -3.08909 -3.06604 0.05197 -0.03272 3.08529 0.00135 -3.14129 3.11288 -0.02977 0.02140 -3.13140 -3.09599 0.03439 -0.01300 3.13868 3.12965 -0.00186 -0.01710 3.12870 3.12344 -0.01395 0.00168 3.13311 -3.12865 0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000040 0.005201 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.234899e-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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 6 15 4 5 6 8 16 17 9 18 19 7 10 11 20 21 22 23 24 25 12 26 13 27 14 15 14 28 29 30 1.2783 1.2609 1.488 1.4841 1.391 1.5444 1.1024 1.1051 1.5439 1.1017 1.1093 1.5135 1.4108 1.4234 1.1058 1.1026 1.1053 1.1046 1.1036 1.1052 1.4201 1.0945 1.411 1.0949 1.4184 1.4844 1.4121 1.0949 1.0975 1.12 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001 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 4 4 5 3 3 3 8 8 16 3 3 3 9 9 18 1 1 3 6 6 10 4 4 4 20 20 21 5 5 5 23 23 24 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 2 2 12 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 6 8 16 17 16 17 17 9 18 19 18 19 19 3 7 7 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 14 15 15 14 28 28 13 29 29 12 30 30 116.318 116.5808 125.684 112.7837 107.607 107.7895 109.3954 110.7188 108.4054 114.1468 108.8562 107.6723 110.1396 109.1313 106.598 121.2312 118.7622 120.0008 123.8243 116.9347 118.9236 111.7033 109.9861 110.0622 108.874 107.8096 108.3164 111.6276 111.7669 109.7552 107.883 107.7245 107.9244 120.4773 121.772 117.7269 120.8707 118.251 120.8644 120.0388 120.2793 119.6819 119.9137 119.851 120.232 119.7515 119.733 120.513 124.6785 120.6243 114.6967 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 3 3 6 6 11 11 6 6 10 10 7 7 26 26 7 7 27 27 10 10 15 15 10 10 14 14 11 11 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 8 16 17 8 16 17 9 18 19 9 18 19 1 7 1 7 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 11 10 11 12 26 12 26 13 27 13 27 14 15 14 15 14 28 14 28 13 29 13 29 2 30 2 30 12 29 12 84.5631 -154.6938 -37.9683 -82.6403 38.1028 154.8283 75.8427 -160.6647 -45.4749 -118.2722 5.2204 120.4102 2.045 -177.0661 -163.8072 17.0817 -58.308 62.7053 -178.0312 -178.024 -57.0107 62.2528 62.5666 -176.4201 -57.1566 -58.911 62.0202 -178.2759 178.2923 -60.7765 58.9274 61.596 -177.4728 -57.7689 -136.467 36.9789 42.666 -143.8881 174.5326 -3.6514 1.2091 -176.975 -175.6585 2.9948 -1.8779 176.7754 0.0802 -179.9777 178.3361 -1.7219 1.2401 -179.4105 -177.3779 1.9715 -0.7365 179.8372 179.3211 -0.1052 -1.0278 179.2053 178.9144 -0.8524 0.0801 179.5018 -179.2668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:8,9,4,5,13,14,11,10,15,12,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s7;s7;s10;s11;s12s13;s2s12;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103909 0.000000 2.271266 5.499526 0.000000 2.737067 6.776277 1.491089 0.000000 3.649909 5.012348 1.484339 2.536360 0.000000 1.224040 5.221664 1.393609 2.481819 2.545816 0.000000 2.380494 4.234232 2.487978 3.858295 2.947870 1.501986 0.000000 3.526872 7.971457 2.495882 1.527400 3.265226 3.380911 4.674826 0.000000 4.467013 4.318916 2.495927 3.293641 1.528194 3.422169 3.675178 4.354346 0.000000 3.441721 2.839889 3.163042 4.565684 3.183613 2.527318 1.397754 5.606320 3.335318 0.000000 3.029616 5.039888 3.543696 4.823804 3.972066 2.496423 1.401928 5.315321 4.911495 2.426034 0.000000 4.646748 2.372608 4.491458 5.932085 4.313372 3.809398 2.423333 6.884229 4.392197 1.402022 2.799941 0.000000 4.348984 4.791431 4.764657 6.130310 4.921335 3.787141 2.424607 6.646813 5.679564 2.800908 1.399100 2.424043 0.000000 5.012142 3.620117 5.150941 6.600474 5.066283 4.300228 2.799898 7.332928 5.466915 2.429169 2.423327 1.403103 1.396878 0.000000 5.875191 1.212905 5.523725 6.912562 5.137374 5.023620 3.782414 7.988894 4.794511 2.497206 4.289442 1.489546 3.792507 2.512910 0.000000 2.320478 7.055946 2.128672 1.119092 3.436125 2.557498 4.042312 2.177035 4.034114 4.791679 4.987120 6.176803 6.327252 6.833264 7.174523 0.000000 3.667336 6.815936 2.129461 1.111223 2.669271 3.299648 4.547681 2.184997 2.963934 4.983953 5.656084 6.348038 6.885422 7.183230 7.137434 1.795403 0.000000 3.898150 4.633165 2.135119 3.432348 1.113619 2.699139 2.546712 3.979448 2.180662 2.757393 3.331447 3.640955 4.090385 4.223639 4.551502 4.252307 3.740409 0.000000 4.338475 6.003801 2.121530 2.642278 1.114561 3.358305 3.904572 2.909566 2.177982 4.263427 4.755911 5.328724 5.727452 5.977494 6.142686 3.719297 2.650080 1.781463 0.000000 4.274312 8.006378 2.786995 2.192215 3.043126 3.857791 4.935144 1.094773 4.199416 5.781385 5.528281 6.974771 6.763728 7.403975 8.032002 3.108040 2.562634 3.681707 2.353375 0.000000 3.194082 8.183026 2.767701 2.179112 3.710347 3.236157 4.463371 1.098657 4.980340 5.596924 4.842647 6.801387 6.193350 7.054918 8.041449 2.525500 3.103315 4.182606 3.493720 1.767500 0.000000 4.254430 8.889921 3.447977 2.173378 4.223905 4.302661 5.677040 1.096213 5.139196 6.585898 6.333471 7.899534 7.687722 8.382697 8.971218 2.512077 2.526757 5.022311 3.794618 1.769445 1.766717 0.000000 4.693313 5.073799 2.773599 3.067152 2.190465 3.841332 4.412497 4.213789 1.096069 4.160669 5.708470 5.311808 6.591772 6.427780 5.668122 3.737815 2.404655 3.107676 2.555143 4.153372 5.009212 4.802587 0.000000 4.306045 3.361182 2.792914 3.772841 2.191442 3.297258 3.292603 5.012113 1.102086 2.621141 4.606525 3.637731 5.249395 4.858379 3.907536 4.276288 3.570457 2.550179 3.108783 5.022266 5.514026 5.819682 1.765473 0.000000 5.481830 4.374167 3.448352 4.236519 2.177897 4.374339 4.412288 5.114545 1.096228 3.922385 5.532495 4.726479 6.126013 5.783364 4.919712 5.065151 3.832765 2.520718 2.514686 4.758532 5.765148 5.890786 1.768519 1.768307 0.000000 3.668797 2.536864 3.062750 4.321157 2.988717 2.761210 2.176188 5.553860 2.670501 1.099778 3.427993 2.164808 3.900617 3.421635 2.694016 4.546689 4.513203 2.885553 4.095275 5.743644 5.743928 6.453420 3.372083 1.743975 3.312272 0.000000 2.919034 6.112503 3.720331 4.780825 4.356143 2.688105 2.163669 5.005453 5.504288 3.414015 1.092711 3.892525 2.166638 3.414898 5.382008 4.887196 5.744011 3.818028 4.969519 5.274231 4.337788 5.972700 6.209963 5.347706 6.177356 4.328775 0.000000 5.085931 5.745474 5.645436 6.950561 5.826506 4.653712 3.411154 7.304850 6.688242 3.890499 2.158619 3.412480 1.089607 2.159321 4.670081 7.133069 7.772604 4.953670 6.538275 7.401175 6.731172 8.332609 7.607102 6.312877 7.100060 4.990216 2.491884 0.000000 6.077549 3.936579 6.221027 7.679990 6.044059 5.390492 3.890371 8.392854 6.366300 3.419045 3.409864 2.167951 2.157463 1.090477 2.732012 7.922144 8.239768 5.148673 6.925172 8.421462 8.101066 9.451049 7.354686 5.730590 6.569497 4.322268 4.313433 2.484449 0.000000 6.769651 2.021308 6.541301 7.955839 6.142225 5.965358 4.625968 8.981026 5.850971 3.457464 4.879323 2.207149 4.090652 2.698776 1.102198 8.207481 8.217944 5.463393 7.115111 9.002777 8.971396 9.984481 6.747030 4.992797 5.898176 3.778056 5.954430 4.780698 2.459043 0.000000 0.9717796 0.3856012 0.3080074 -9.94182 -9.93197 -9.93039 -9.92859 -9.92752 -9.92669 -9.92413 -9.92308 -9.89018 -9.88702 -0.98850 -0.96872 -0.85202 -0.80859 -0.72156 -0.70877 -0.69943 -0.67534 -0.60282 -0.59954 -0.58283 -0.56423 -0.53198 -0.49624 -0.47932 -0.45546 -0.44578 -0.42957 -0.41766 -0.40499 -0.40206 -0.39195 -0.38150 -0.38032 -0.37713 -0.35916 -0.35315 -0.34378 -0.33945 -0.33850 -0.33325 -0.32462 -0.31430 -0.30718 -0.30140 -0.25306 -0.24905 -0.21647 -0.20449 -0.19992 -0.10356 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3.486414 4.876658 2.201634 4.072528 2.663505 1.119970 8.196632 8.288712 5.363889 7.111370 8.987385 8.923705 9.994659 7.228768 5.503025 6.330836 3.797878 5.954097 4.761079 2.395813 0.000000 0.9161515 0.3851686 0.2902737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 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 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= 7260 NPrTT= 36945 LenC2= 6701 LenP2D= 22402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.00D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.270371078145 -670.157576824387 0.112794253758 -670.448792761883 -0.291215937496 -670.478125378231 -0.029332616348 -670.577819355098 -0.099693976867 -670.588725435394 -0.010906080296 -670.590559143072 -0.001833707678 -670.590778710568 -0.000219567496 -670.590801115162 -0.000022404593 -670.590772388107 0.000028727055 -670.590771136743 0.000001251364 -670.590772813351 -0.000001676608 -670.590772799027 0.000000014325 -670.590772846564 -0.000000047537 -670.590772850049 -0.000000003485 -670.590772850246 -0.000000000197 -670.590772850280 -0.000000000035 -670.590772850272 0.000000000008 -670.590772850 18 6.679259021778e+02 -3.505513310651e+03 1.195696151869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43054682e-01 -4.46363751e-01 1.39452252e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 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 1 1 1 0.019718122 -0.036665428 -0.058980589 0.014460399 0.069969485 -0.007359834 0.000313877 0.006459618 0.006963598 -0.005255080 0.002700449 -0.010334666 0.000627449 -0.006969217 0.002836550 -0.006884258 0.029812097 0.046321371 0.009414115 0.007045160 0.000274152 0.003099696 -0.005540693 -0.000257142 -0.003783210 0.007107130 -0.000562312 0.005088805 0.008622737 -0.002176139 0.003012099 -0.010048247 -0.000645948 -0.011106954 0.005490977 -0.000439992 -0.001956836 -0.011026008 0.002116648 -0.009016490 -0.001983509 0.001915892 -0.003509055 -0.058124613 0.004863589 -0.003124956 0.000959931 0.009971053 -0.001845400 -0.002380157 0.000987053 0.004398984 0.002488369 -0.003730680 -0.002725949 -0.000483854 -0.003727686 -0.000365921 0.002427256 0.006892144 -0.002040749 -0.002945998 -0.001930412 0.005676760 0.002153892 -0.001891936 0.005641678 0.002186691 -0.001872989 0.002018861 0.001409148 0.002275423 -0.001265605 0.002497261 0.005799660 -0.005464191 -0.005889077 -0.001444065 0.001484769 -0.000720270 -0.000556516 -0.001000508 -0.003516913 0.001041413 -0.004746948 0.000192271 0.001048506 -0.010863503 -0.005228486 0.002603853 0.069969485 0.014388426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.605290372428 -670.605355221219 -0.000064848791 -670.605350957595 0.000004263624 -670.605355912032 -0.000004954438 -670.605372833143 -0.000016921111 -670.605372736817 0.000000096326 -670.605372971729 -0.000000234912 -670.605372975029 -0.000000003300 -670.605373009214 -0.000000034184 -670.605373009823 -0.000000000609 -670.605373009871 -0.000000000048 -670.605373009854 0.000000000018 -670.605373010 12 6.672608175311e+02 -3.479000769157e+03 1.182833326536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.769644 -18.730979 -14.035948 -10.001045 -9.992401 -9.945538 -9.937871 -9.935666 -9.934466 -9.933019 -9.930052 -9.929984 -9.929076 -9.898319 -9.888504 -0.958783 -0.944632 -0.854774 -0.803281 -0.719776 -0.706973 -0.700923 -0.676029 -0.603381 -0.599720 -0.587018 -0.566056 -0.529838 -0.492630 -0.481040 -0.456889 -0.445391 -0.426794 -0.413195 -0.401489 -0.398696 -0.396889 -0.383411 -0.372416 -0.371563 -0.360490 -0.351655 -0.341619 -0.339594 -0.337305 -0.326872 -0.321240 -0.315980 -0.313070 -0.303142 -0.250432 -0.248587 -0.215023 -0.210117 -0.199109 -0.110820 -0.076815 -0.027281 0.002059 0.071381 0.078448 0.085721 0.093507 0.096063 0.099447 0.105909 0.110068 0.114933 0.123490 0.135004 0.141170 0.147293 0.147544 0.157163 0.166703 0.176608 0.182500 0.191825 0.194818 0.201836 0.206191 0.213156 0.223091 0.235538 0.243834 0.247499 0.256123 0.260068 0.269441 0.281806 0.285379 0.291797 0.294056 0.305353 0.317227 0.321065 0.336717 0.343481 0.351534 0.356095 0.361110 0.366879 0.372044 0.384144 0.395136 0.401541 0.402865 0.407841 0.419482 0.421837 0.443195 0.450395 0.468525 0.472253 0.479585 0.508038 0.513111 0.518211 0.537927 0.552914 0.595879 0.607144 0.615344 0.631769 0.666322 0.684331 0.692420 0.719154 0.728468 0.741217 0.761795 0.801896 0.826020 0.840246 0.872071 0.879973 0.892654 0.906951 0.918612 0.934242 0.949735 0.965235 0.971137 0.989621 1.020416 1.024709 1.067709 1.078858 1.091516 1.108319 1.116787 1.119448 1.155572 1.163743 1.176505 1.183306 1.207177 1.245018 1.259039 1.365826 1.414345 1.455850 1.499068 1.665398 1.709261 22.269556 22.485003 22.497413 22.509969 22.534492 22.567349 22.594727 22.616325 22.640539 22.655141 22.697266 22.771707 31.507218 41.519750 41.571403 29.117509 29.117633 22.046616 15.956574 15.955548 15.958973 15.953633 15.954835 15.953549 15.958850 15.952397 15.954787 15.955573 15.957062 15.957214 2.667170 2.391947 2.074622 1.525242 1.627069 1.576932 1.534290 1.536537 1.596135 1.565326 1.433611 1.499280 1.463061 1.421671 1.245015 1.294567 1.235985 1.355545 1.467754 1.284123 1.197677 1.245779 1.124459 2.020065 1.294580 1.656916 1.389337 1.269572 1.377606 1.290589 1.568637 1.345322 1.386643 1.396206 1.236155 1.386066 1.297600 2.256229 2.048626 2.295712 1.758931 1.614812 1.768091 1.978435 1.161848 1.420623 1.224985 1.234819 1.355030 1.458236 1.435670 1.424682 1.194355 1.224824 1.138706 1.410542 1.171295 1.152426 0.954627 1.105330 1.249011 1.349681 1.271113 1.213654 1.453944 1.222476 1.317102 1.306560 1.869850 1.335170 1.358168 1.482483 1.255372 1.334169 1.987770 1.413367 1.903487 1.367140 1.678480 1.547120 1.772273 1.458720 1.551122 1.631088 2.108656 1.496480 1.852511 1.935818 1.857675 1.799228 2.251238 2.011555 2.322200 2.268429 2.327988 2.652555 1.941111 1.762247 2.141723 2.441589 2.491682 1.960883 1.773134 2.192497 2.495628 2.111203 2.974554 2.188292 2.505593 2.314564 2.203161 2.502873 2.547516 2.423516 2.552320 2.452811 2.343955 2.635828 2.501474 2.893771 2.761396 2.827905 2.855798 2.940235 2.985706 2.887611 2.847686 2.966464 2.881144 2.877116 2.833264 2.796053 2.749605 2.653337 2.670228 2.674176 2.668701 2.671244 2.649094 2.714590 2.805675 2.822873 2.861678 2.740819 2.859099 2.796110 3.038309 3.674245 5.033208 5.198565 57.411365 57.408950 57.407888 57.408794 57.408881 57.401234 57.399312 57.377871 57.383595 57.388971 57.398949 57.384313 80.072592 105.844639 105.843940 6.672608175311D+02 PT2192.800S 2017-10-13T22:42:58.000+02:00 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 O 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 H H H -0.237982 -0.174327 -0.134071 -0.333506 -0.362034 0.095058 0.313392 -0.671778 -0.648413 -0.439938 -0.391827 0.356708 -0.208416 -0.390051 -0.217211 0.256322 0.206208 0.238032 0.216984 0.209364 0.244629 0.222664 0.219491 0.227533 0.224227 0.257330 0.264316 0.239378 0.242785 0.175132 0.00000 -9.94554 -9.93787 -9.93567 -9.93447 -9.93302 -9.93005 -9.92998 -9.92908 -9.89832 -9.88850 -0.95878 -0.94463 -0.85477 -0.80328 -0.71978 -0.70697 -0.70092 -0.67603 -0.60338 -0.59972 -0.58702 -0.56606 -0.52984 -0.49263 -0.48104 -0.45689 -0.44539 -0.42679 -0.41319 -0.40149 -0.39870 -0.39689 -0.38341 -0.37242 -0.37156 -0.36049 -0.35165 -0.34162 -0.33959 -0.33731 -0.32687 -0.32124 -0.31598 -0.31307 -0.30314 -0.25043 -0.24859 -0.21502 -0.21012 -0.19911 -0.11082 -0.07682 -0.02728 0.00206 0.07138 0.07845 0.08572 0.09351 0.09606 0.09945 0.10591 0.11007 0.11493 0.12349 0.13500 0.14117 0.14729 0.14754 0.15716 0.16670 0.17661 0.18250 0.19182 0.19482 0.20184 0.20619 0.21316 0.22309 0.23554 0.24383 0.24750 0.25612 0.26007 0.26944 0.28181 0.28538 0.29180 0.29406 0.30535 0.31723 0.32107 0.33672 0.34348 0.35153 0.35610 0.36111 0.36688 0.37204 0.38414 0.39514 0.40154 0.40287 0.40784 0.41948 0.42184 0.44319 0.45039 0.46853 0.47225 0.47958 0.50804 0.51311 0.51821 0.53793 0.55291 0.59588 0.60714 0.61534 0.63177 0.66632 0.68433 0.69242 0.71915 0.72847 0.74122 0.76179 0.80190 0.82602 0.84025 0.87207 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85919 0.97015 0.87503 1.24821 1.08459 1.04075 0.40104 0.34753 0.32404 1.13257 0.85913 0.97967 0.86482 1.32777 1.08068 0.94637 0.44244 0.22262 0.35267 1.15924 0.83104 0.82270 0.70558 0.98033 1.05369 1.02852 0.13866 0.22173 0.19401 1.17432 0.81427 0.73563 0.62197 0.76034 0.92956 0.94119 0.04395 0.13770 0.17263 1.17432 0.81427 0.73319 0.64523 0.95493 0.86613 0.81194 0.19436 0.07704 0.10652 1.17451 0.81398 0.78564 0.27414 0.88977 0.80746 0.79892 0.08976 0.10205 0.12348 1.17437 0.81388 0.75551 0.44879 0.89879 0.92476 0.77694 -0.07541 -0.21210 0.22625 1.17424 0.81439 0.72583 0.67973 0.89309 0.91262 0.90278 0.17466 0.20591 0.18957 1.17425 0.81438 0.72647 0.68018 0.92518 0.85808 0.92593 0.21386 0.10964 0.22060 1.17437 0.81382 0.75205 0.59570 0.91382 0.95912 0.73789 0.07641 0.20588 0.21449 1.17444 0.81396 0.75911 0.57511 0.93210 0.93561 0.72401 0.10418 0.14155 0.20267 1.17437 0.81396 0.75702 0.41667 0.91129 0.91418 0.78519 -0.17168 -0.19047 0.21906 1.17440 0.81414 0.75561 0.52495 0.91038 0.94141 0.75850 -0.02256 0.12038 0.23649 1.17442 0.81402 0.75580 0.56857 0.94002 0.91943 0.73818 0.18198 0.04519 0.23581 1.17463 0.81390 0.79366 0.50126 0.95496 0.86774 0.66277 0.17434 0.08747 0.17973 0.50974 0.23446 0.51684 0.28192 0.51505 0.23601 0.51457 0.26063 0.51115 0.28535 0.50807 0.23143 0.50897 0.27195 0.51097 0.27505 0.51093 0.25605 0.50829 0.26773 0.51153 0.20948 0.51056 0.21563 0.51462 0.24758 0.51334 0.24732 0.51189 0.31981 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 O 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 H H H -0.283051 -0.208732 -0.135494 -0.331560 -0.377925 0.140308 0.268222 -0.672827 -0.648553 -0.443545 -0.362731 0.370419 -0.213709 -0.373432 -0.210456 0.255797 0.201233 0.248942 0.224803 0.203498 0.260498 0.219079 0.213980 0.233017 0.223981 0.278989 0.273805 0.237800 0.239347 0.168299 0.00000 1.69426095e-01 -3.09260255e-01 1.16029266e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4306 -0.7861 2.9492 3.0824 -80.1772 -92.4139 -93.0876 18.3705 3.2282 -3.6320 8.3824 -3.8543 -4.5281 18.3705 3.2282 -3.6320 -40.5602 -29.6703 -32.6145 2.9227 -19.8134 -1.5917 -12.0011 16.6789 -4.7292 -1.5008 -3121.8781 -1303.0047 -329.1580 76.8910 3.0285 46.2836 -128.7645 59.2813 -114.6928 -857.8540 -635.9428 -292.8742 -65.4755 29.3928 -20.6237 0 -670.605373 3.804E-9 5.262E-5 6.2320987,-2.8655837,-3.366515,13.6579979,2.4000816,-2.70031 C01 [X(C12H15N1O2)] 0.1694261 -0.3092603 1.1602927 @ -0.000142863 0.000163827 0.000171129 -0.000043612 -0.000154019 0.000002326 0.000052022 0.000001573 0.000024333 -0.000017740 -0.000037561 0.000025239 -0.000018057 -0.000045801 -0.000025330 0.000031268 -0.000129622 -0.000132355 -0.000023143 0.000107658 -0.000066734 -0.000043574 0.000084492 0.000030061 0.000012267 0.000018462 -0.000014746 0.000024321 -0.000121551 -0.000002365 -0.000076175 -0.000053733 0.000025843 0.000008813 0.000028902 -0.000008468 0.000055245 -0.000002786 -0.000022195 -0.000009263 0.000024832 0.000003966 -0.000001184 0.000056475 0.000015305 0.000061608 -0.000018787 -0.000088358 -0.000023902 -0.000075739 0.000036787 0.000045260 0.000007326 -0.000019476 0.000032819 0.000009236 0.000052785 0.000007478 -0.000017127 -0.000027298 0.000004019 0.000051529 -0.000005657 0.000024331 -0.000024825 -0.000004810 -0.000037998 -0.000013109 0.000021875 0.000013893 0.000001183 0.000012737 -0.000000494 0.000019269 0.000003447 -0.000023007 0.000020123 0.000013987 0.000002811 0.000014724 -0.000004306 0.000011077 0.000008217 -0.000011049 0.000027888 0.000017585 -0.000000829 0.000045890 0.000059246 -0.000005841 190.13389999999993 AuxInfo=1/0/N:8,9,4,5,13,14,11,10,15,12,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s7;s7;s10;s11;s12s13;s2s12;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000184481 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:8,9,4,5,13,14,11,10,15,12,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s7;s7;s10;s11;s12s13;s2s12;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26805.inp" -scrdir="/scratch/" chk=000184481-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 000184481 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 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000172 0.000058 0.027018 0.008262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.018285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.3012916622 180 420 180 55 55 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 0 190.13389999999993 AuxInfo=1/0/N:8,9,4,5,13,14,11,10,15,12,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s7;s7;s10;s11;s12s13;s2s12;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.414093 0.000000 2.326590 5.497349 0.000000 2.730337 6.819390 1.487956 0.000000 3.701633 5.008861 1.484071 2.524784 0.000000 1.278306 5.367902 1.391045 2.449761 2.558490 0.000000 2.405547 4.333056 2.516170 3.858615 3.038362 1.513507 0.000000 3.254512 8.004671 2.525641 1.544368 3.311716 3.233711 4.615842 0.000000 4.766129 4.630296 2.541763 3.247581 1.543869 3.651955 4.016842 4.334019 0.000000 3.608920 2.924110 3.116816 4.543794 3.163062 2.580318 1.410758 5.541481 3.655887 0.000000 2.878467 5.129901 3.698069 4.905972 4.246931 2.503681 1.423384 5.360901 5.368310 2.441028 0.000000 4.772724 2.433827 4.509761 5.952663 4.406719 3.870923 2.457442 6.880764 4.805785 1.420063 2.819626 0.000000 4.244694 4.877280 4.924953 6.228211 5.233939 3.817354 2.465373 6.727427 6.206365 2.830068 1.411022 2.448210 0.000000 5.029692 3.685628 5.255554 6.672507 5.302283 4.354060 2.845675 7.390148 5.973952 2.458696 2.443796 1.418440 1.412058 0.000000 6.066674 1.260928 5.504330 6.919465 5.160725 5.098047 3.815333 7.976580 5.154848 2.519117 4.304022 1.484450 3.804559 2.510156 0.000000 2.414252 7.082937 2.102788 1.102422 3.398288 2.562596 4.027839 2.175129 3.979953 4.766987 5.005228 6.161085 6.343887 6.837434 7.154354 0.000000 3.755761 6.901933 2.107113 1.105070 2.614916 3.319174 4.586611 2.194038 2.833609 5.005848 5.769683 6.413694 7.021377 7.299042 7.193406 1.790478 0.000000 3.896486 4.420606 2.114977 3.426251 1.101722 2.654836 2.569548 4.077827 2.183713 2.558981 3.642021 3.608864 4.437436 4.425935 4.402032 4.206451 3.680426 0.000000 4.229326 5.986734 2.105324 2.659292 1.109251 3.245182 3.869166 2.956773 2.176345 4.164177 4.903467 5.343653 5.929745 6.119662 6.119253 3.711710 2.667775 1.772686 0.000000 3.966908 8.021540 2.802667 2.206986 3.087733 3.671636 4.852128 1.105759 4.172101 5.685422 5.583940 6.963516 6.870528 7.477228 8.007473 3.106715 2.576971 3.789577 2.395206 0.000000 2.745899 8.183323 2.808752 2.182814 3.794471 3.026875 4.359522 1.102558 5.016008 5.495119 4.839306 6.756613 6.225567 7.065659 7.988965 2.492672 3.102553 4.338611 3.554917 1.796414 0.000000 4.042284 8.936016 3.472105 2.185832 4.244399 4.196652 5.638548 1.105290 5.056903 6.542816 6.383229 7.908486 7.768403 8.444598 8.972893 2.529097 2.517751 5.100593 3.833836 1.786615 1.789764 0.000000 5.023569 5.536014 2.827724 3.000899 2.204707 4.091108 4.759917 4.119570 1.104589 4.542860 6.129041 5.771362 7.085091 6.936238 6.128949 3.686307 2.251315 3.110939 2.546747 4.044686 4.966130 4.629102 0.000000 4.767972 3.765569 2.852482 3.719390 2.205685 3.658067 3.789102 5.006696 1.103578 3.136450 5.184757 4.209573 5.897023 5.497312 4.399851 4.208182 3.409704 2.554500 3.108312 5.015350 5.576124 5.744508 1.785118 0.000000 5.726935 4.713315 3.479250 4.197490 2.181414 4.554223 4.722807 5.090014 1.105234 4.217439 5.993252 5.162623 6.689022 6.335313 5.318875 5.019620 3.727742 2.513251 2.494062 4.720139 5.797620 5.805580 1.784657 1.786110 0.000000 3.954611 2.592169 2.947342 4.281454 2.808142 2.849183 2.194104 5.471817 2.858474 1.094471 3.448347 2.158858 3.923477 3.433748 2.696211 4.538569 4.516103 2.453330 3.895620 5.611001 5.633366 6.400074 3.713698 2.145526 3.451107 0.000000 2.600605 6.201973 3.907713 4.875127 4.666672 2.655917 2.167968 5.069911 5.937861 3.423142 1.094874 3.913715 2.185136 3.441684 5.397930 4.904901 5.859538 4.207511 5.160486 5.361437 4.357634 6.034599 6.585551 5.882101 6.619087 4.345437 0.000000 4.915608 5.833919 5.841697 7.072808 6.196513 4.677151 3.454130 7.422184 7.248190 3.924899 2.174323 3.443123 1.094879 2.179342 4.687103 7.156776 7.930768 5.391643 6.806465 7.561758 6.801855 8.444703 8.118026 6.979528 7.712329 5.018267 2.517904 0.000000 6.097031 3.978972 6.335580 7.762872 6.299408 5.451170 3.943103 8.472980 6.890859 3.451175 3.441956 2.181859 2.184489 1.097466 2.718743 7.927409 8.366549 5.374744 7.099884 8.527299 8.136378 9.533328 7.885292 6.370988 7.159113 4.331573 4.355886 2.520554 0.000000 6.941510 2.069551 6.541087 7.975272 6.195485 6.038480 4.657907 8.976839 6.236699 3.486414 4.876657 2.201633 4.072527 2.663505 1.119970 8.196631 8.288712 5.363889 7.111370 8.987384 8.923705 9.994659 7.228767 5.503024 6.330836 3.797878 5.954097 4.761078 2.395813 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:8,9,4,5,13,14,11,10,15,12,7,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s7;s7;s10;s11;s12s13;s2s12;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9161516 0.3851686 0.2902737 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= 7260 NPrTT= 36945 LenC2= 6701 LenP2D= 22402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.00D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.288190089547 -670.337849788601 -0.049659699054 -670.326307980182 0.011541808419 -669.384204728157 0.942103252025 -669.384271536206 -0.000066808049 -669.573994731305 -0.189723195099 -667.143684647272 2.430310084032 -667.963361034460 -0.819676387188 -670.374756922922 -2.411395888462 -667.813426490766 2.561330432157 -670.415820830259 -2.602394339493 -670.514603383786 -0.098782553527 -670.602592897923 -0.087989514137 -670.604332336993 -0.001739439069 -670.605285454928 -0.000953117936 -670.605343445328 -0.000057990400 -670.605357844705 -0.000014399377 -670.605360366769 -0.000002522064 -670.605360659205 -0.000000292436 -670.605360689469 -0.000000030263 -670.605360692255 -0.000000002787 -670.605360692503 -0.000000000247 -670.605360692550 -0.000000000047 -670.605360693 23 6.672608353493e+02 -3.479000957250e+03 1.182833469546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663843. 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= 16290 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= 7.39D-15 1.08D-09 XBig12= 4.02D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.78D+02 2.15D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 6.52D-01 7.49D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 5.18D-04 1.83D-03. 55 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 3.73D-08 1.56D-05. 4 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 4.77D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 1.25D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.922 -3.091 163.420 -5.905 -6.592 84.928 306.013 -20.638 360.880 -19.592 -16.078 147.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1591.600S 2017-10-13T22:49:52.000+02:00 -18.76964 -18.73097 -14.03592 -10.00103 -9.99240 -9.94555 -9.93787 -9.93567 -9.93447 -9.93301 -9.93006 -9.92999 -9.92908 -9.89832 -9.88850 -0.95878 -0.94462 -0.85477 -0.80329 -0.71977 -0.70697 -0.70092 -0.67603 -0.60338 -0.59972 -0.58702 -0.56605 -0.52984 -0.49263 -0.48104 -0.45689 -0.44539 -0.42680 -0.41320 -0.40149 -0.39869 -0.39689 -0.38341 -0.37242 -0.37157 -0.36049 -0.35165 -0.34162 -0.33960 -0.33731 -0.32687 -0.32124 -0.31598 -0.31307 -0.30314 -0.25043 -0.24859 -0.21502 -0.21010 -0.19910 -0.11082 -0.07681 -0.02728 0.00207 0.07138 0.07846 0.08573 0.09351 0.09607 0.09946 0.10591 0.11008 0.11491 0.12348 0.13502 0.14117 0.14729 0.14755 0.15716 0.16671 0.17662 0.18249 0.19184 0.19482 0.20186 0.20619 0.21316 0.22314 0.23554 0.24383 0.24750 0.25614 0.26011 0.26945 0.28181 0.28538 0.29177 0.29401 0.30532 0.31723 0.32107 0.33670 0.34348 0.35154 0.35610 0.36108 0.36685 0.37205 0.38414 0.39513 0.40155 0.40284 0.40787 0.41946 0.42185 0.44317 0.45039 0.46854 0.47226 0.47961 0.50808 0.51316 0.51825 0.53793 0.55293 0.59587 0.60715 0.61534 0.63180 0.66629 0.68438 0.69244 0.71917 0.72853 0.74121 0.76182 0.80186 0.82605 0.84026 0.87206 0.87997 0.89264 0.90694 0.91861 0.93424 0.94974 0.96524 0.97114 0.98961 1.02045 1.02471 1.06772 1.07886 1.09154 1.10831 1.11679 1.11939 1.15558 1.16373 1.17651 1.18330 1.20718 1.24503 1.25901 1.36577 1.41436 1.45587 1.49907 1.66540 1.70927 22.26955 22.48500 22.49741 22.50998 22.53450 22.56734 22.59473 22.61633 22.64054 22.65514 22.69726 22.77170 31.50724 41.51975 41.57141 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 O 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 H H H -0.283088 -0.208702 -0.135607 -0.331451 -0.378018 0.140441 0.268195 -0.672869 -0.648601 -0.443545 -0.362716 0.370527 -0.213700 -0.373484 -0.210532 0.255764 0.201218 0.248964 0.224875 0.203505 0.260487 0.219094 0.213997 0.233035 0.223989 0.278986 0.273787 0.237793 0.239348 0.168305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.283088 -0.208702 -0.135607 0.125531 0.095821 0.140441 0.268195 0.010218 0.022420 -0.164560 -0.088928 0.370527 0.024093 -0.134136 -0.042227 0.00000 1.16390453e-01 -5.34196579e-02 1.20612257e+00 1.86922005e+02 -3.09078511e+00 1.63420212e+02 -5.90513000e+00 -6.59244713e+00 8.49275046e+01 -8.6761 -0.1337 -0.0006 -0.0004 0.0001 7.4028 33.0731 52.9982 75.2988 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 32.8387 52.9904 75.2944 89.7676 124.1112 127.6214 143.7684 158.4131 201.7095 219.0763 243.5724 249.8780 299.5059 313.1562 332.0316 382.4411 424.9371 437.6362 462.5728 482.5972 560.5512 619.1618 640.8619 680.9050 691.7936 722.0574 769.6944 783.4425 818.1079 836.4690 916.6140 934.1730 942.4776 950.2703 988.6487 996.3118 1002.2786 1010.0962 1068.9527 1072.7275 1080.5787 1100.1948 1101.3232 1162.7975 1180.9790 1203.9444 1223.3882 1275.8961 1292.8864 1300.2257 1343.6312 1355.1099 1372.4689 1381.8271 1394.9422 1395.7910 1411.9127 1432.5747 1453.1381 1466.2870 1467.7276 1472.3952 1476.4323 1484.3448 1489.4426 1546.5033 1584.2403 1596.7506 1625.0318 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