Gaussian 09 GINC-KIMIK2063 CBGUSER 000182589 EM64L-G09RevD.01 16-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 202.14789999999994 0 1 AuxInfo=1/0/N:16,15,14,9,8,12,5,11,6,10,7,13,4,3,2,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:29O1NNNCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s2s5;s4s5;s3s7;s7;s3s6;s1s2s11;s10;s11;s14s15;s5;s8;s8;s9;s9;s12;s2;s3;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27855.inp" -scrdir="/scratch/" chk=000182589.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 000182589 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 16 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 14 14 15 15 16 13 8 13 23 10 12 24 9 28 29 6 8 9 17 7 12 10 11 18 19 20 21 14 13 15 22 16 25 16 26 27 1.2271 1.4735 1.397 1.0209 1.4054 1.4069 1.0006 1.4813 1.0142 1.0144 1.4893 1.5504 1.5506 1.1216 1.4417 1.3891 1.4378 1.4097 1.1118 1.1175 1.114 1.1137 1.4091 1.4929 1.3901 1.0762 1.3832 1.0857 1.4178 1.0946 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 8 8 13 10 10 12 9 9 28 6 6 6 8 8 9 5 5 7 6 6 10 2 2 2 5 5 18 4 4 4 5 5 20 3 3 7 7 7 13 3 3 6 1 1 2 10 10 16 11 11 16 14 14 15 2 2 2 3 3 3 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 16 16 16 13 23 23 12 24 24 28 29 29 8 9 17 9 17 17 7 12 12 10 11 11 5 18 19 18 19 19 5 20 21 20 21 21 7 14 14 13 15 15 6 22 22 2 11 11 16 25 25 16 26 26 15 27 27 126.8733 116.5833 116.1372 108.4425 125.8146 125.74 111.1457 111.3335 107.3628 109.3488 110.1581 108.6634 113.5372 106.831 108.1418 125.3478 126.9419 107.6596 106.8929 134.3101 118.796 114.4655 108.2346 109.0529 109.685 108.6301 106.4745 114.9818 107.9678 108.6235 109.0781 110.2465 105.4969 107.594 130.1606 122.2433 123.668 118.6102 117.5901 109.4022 121.528 129.0698 116.3461 122.0592 121.5867 117.2199 120.9988 121.7812 121.6297 119.3172 119.0425 121.4743 120.0554 118.4665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 13 23 23 23 8 8 23 23 12 12 24 24 10 10 24 24 28 28 28 29 29 29 8 8 9 9 17 17 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 5 5 12 12 5 5 7 7 6 6 11 11 6 6 10 10 3 3 7 7 7 7 15 15 7 7 13 13 10 10 25 25 11 11 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 8 8 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 9 9 6 6 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 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 5 18 19 5 18 19 1 11 1 11 7 14 7 14 6 22 6 22 5 20 21 5 20 21 7 12 7 12 7 12 2 18 19 2 18 19 2 18 19 4 20 21 4 20 21 4 20 21 10 11 10 11 3 22 3 22 3 14 3 14 13 15 13 15 16 25 16 25 1 2 1 2 16 26 16 26 15 27 15 27 14 27 14 27 -62.1949 175.1524 59.7059 110.1634 -12.4893 -127.9358 179.2744 -1.736 6.8865 -174.1239 -0.5856 178.8904 178.8215 -1.7025 0.0133 -179.9436 -179.3944 0.6487 65.8165 -172.166 -58.2314 -53.8246 68.1929 -177.8725 -35.3835 141.7017 90.0512 -92.8636 -151.6485 25.4367 77.3657 -160.7711 -44.7659 -46.0935 75.7698 -168.225 -165.2104 -43.3472 72.658 171.5402 50.1246 -65.2733 -65.4441 173.1403 57.7424 52.9198 -68.4958 176.1063 176.6464 -3.7249 -0.909 178.7196 -176.9421 3.0106 0.5631 -179.4842 0.9157 -178.6108 -178.781 1.6924 -5.3681 178.9097 174.2264 -1.4958 -179.8981 0.2273 -0.4887 179.6367 -151.0797 29.9887 24.683 -154.2486 0.194 179.001 -175.7893 3.0176 -0.8723 179.8472 179.0013 -0.2792 1.0498 -179.6586 -177.7604 1.5312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 7030 LenP2D= 24126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.40D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00406 0.00591 0.00828 0.00880 0.01337 0.01390 0.01458 0.01629 0.01654 0.01694 0.01803 0.01954 0.01998 0.02013 0.02082 0.02123 0.02175 0.03637 0.04006 0.04163 0.04236 0.04802 0.05235 0.05369 0.05713 0.06340 0.09688 0.09887 0.10118 0.13152 0.13567 0.15290 0.15642 0.15943 0.15994 0.16000 0.16000 0.16022 0.16159 0.16656 0.19888 0.22102 0.22256 0.22814 0.23283 0.23876 0.24696 0.24931 0.26427 0.26978 0.27349 0.31469 0.31766 0.31873 0.32122 0.32317 0.32458 0.32531 0.32948 0.34115 0.34302 0.34812 0.35047 0.35432 0.36514 0.36554 0.40625 0.41531 0.42612 0.43118 0.43354 0.43640 0.44312 0.45283 0.45479 0.46378 0.46575 0.47590 0.50316 0.82813 RFO step: Lambda=-2.20114177D-07. 1 2 0.00081573 0.00000074 0.00000071 0.00000056 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 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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.41302 2.79105 2.63462 1.93489 2.64411 2.64711 1.92227 2.76921 1.92794 1.93015 2.85034 2.93187 2.96994 2.10011 2.74484 2.63745 2.72784 2.70286 2.08824 2.09376 2.09198 2.08735 2.66368 2.84074 2.67409 2.05759 2.66568 2.07069 2.68123 2.06832 2.06957 2.27099 2.04439 1.94677 1.90435 2.18738 2.19144 2.03788 2.03970 1.99411 1.92428 1.95536 1.89868 1.95580 1.85762 1.86774 2.20184 2.21716 1.86418 1.86932 2.34384 2.06998 2.00028 1.85528 1.92933 1.89861 1.90071 1.87514 2.02396 1.90704 1.88915 1.87966 1.89759 1.85985 1.87217 2.26437 2.14665 2.19271 2.06094 2.02841 1.91475 2.11370 2.25466 2.07016 2.11407 2.09882 2.04636 2.12388 2.11294 2.13006 2.04710 2.10588 2.11230 2.08724 2.08363 -1.19012 2.99534 0.96561 2.19133 0.09360 -1.93612 -2.91145 0.24816 0.00085 -3.12273 -0.00390 3.13859 -3.14041 0.00209 0.00350 -3.12623 3.13999 0.01026 1.39355 -2.76217 -0.74343 -1.05796 1.06950 3.08824 -0.60949 2.53123 1.58149 -1.56097 -2.64038 0.50034 1.26925 -2.94042 -0.90172 -0.92148 1.15203 -3.09246 -2.95756 -0.88405 1.15465 3.10838 0.96645 -1.04228 -1.00122 3.14003 1.13130 1.02875 -1.11318 -3.12191 3.14009 -0.01182 -0.00078 3.13050 3.14071 -0.01398 -0.00161 3.12688 0.00287 -3.13955 -3.13032 0.01044 -0.04442 -3.13295 3.08595 -0.00258 3.13359 -0.00399 -0.00697 3.13863 -2.83989 0.28323 0.24951 -2.91055 -0.00832 3.11477 -3.10184 0.02125 -0.00418 -3.13919 3.13342 -0.00158 0.01206 -3.13611 -3.11041 0.02460 0.00021 -0.00005 -0.00017 0.00003 0.00001 -0.00002 0.00001 -0.00008 -0.00003 -0.00001 0.00000 0.00002 0.00005 0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00004 0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00007 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00003 0.00010 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00000 0.00001 0.00015 0.00015 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00008 -0.00003 -0.00010 0.00015 -0.00002 0.00006 0.00001 -0.00011 -0.00012 0.00014 -0.00003 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00009 0.00011 -0.00005 0.00001 -0.00005 0.00004 -0.00003 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2.07073 2.68126 2.06832 2.06958 2.27145 2.04452 1.94671 1.90444 2.18739 2.19134 2.03832 2.04024 1.99473 1.92410 1.95562 1.89858 1.95583 1.85769 1.86764 2.20157 2.21753 1.86409 1.86939 2.34372 2.07004 2.00027 1.85504 1.92946 1.89880 1.90053 1.87524 2.02393 1.90703 1.88938 1.87932 1.89765 1.85994 1.87211 2.26436 2.14671 2.19273 2.06087 2.02847 1.91474 2.11357 2.25480 2.07031 2.11416 2.09858 2.04631 2.12393 2.11293 2.13011 2.04707 2.10586 2.11225 2.08725 2.08367 -1.18856 2.99682 0.96703 2.18992 0.09211 -1.93768 -2.91388 0.24520 0.00128 -3.12284 -0.00419 3.13851 -3.14020 0.00250 0.00341 -3.12608 3.13941 0.00991 1.39539 -2.76081 -0.74183 -1.05865 1.06834 3.08732 -0.61021 2.53061 1.58087 -1.56150 -2.64102 0.49980 1.26990 -2.93994 -0.90110 -0.92106 1.15229 -3.09206 -2.95709 -0.88374 1.15510 3.10814 0.96650 -1.04220 -1.00148 3.14006 1.13137 1.02855 -1.11309 -3.12179 3.13958 -0.01187 -0.00137 3.13037 3.14105 -0.01391 -0.00119 3.12703 0.00340 -3.13921 -3.13016 0.01042 -0.04471 -3.13327 3.08615 -0.00240 3.13327 -0.00407 -0.00706 3.13878 -2.83837 0.28530 0.25107 -2.90845 -0.00854 3.11452 -3.10209 0.02097 -0.00414 -3.13918 3.13323 -0.00181 0.01217 -3.13596 -3.11027 0.02478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000026 0.005061 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.797765e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 14 14 15 15 16 13 8 13 23 10 12 24 9 28 29 6 8 9 17 7 12 10 11 18 19 20 21 14 13 15 22 16 25 16 26 27 1.2769 1.477 1.3942 1.0239 1.3992 1.4008 1.0172 1.4654 1.0202 1.0214 1.5083 1.5515 1.5716 1.1113 1.4525 1.3957 1.4435 1.4303 1.105 1.108 1.107 1.1046 1.4096 1.5033 1.4151 1.0888 1.4106 1.0958 1.4188 1.0945 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A52 A53 A54 8 8 13 10 10 12 9 9 28 6 6 6 8 8 9 5 5 7 6 6 10 2 2 2 5 5 18 4 4 4 5 5 20 3 3 7 7 7 13 3 3 6 1 1 2 10 10 16 11 11 16 14 14 15 2 2 2 3 3 3 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 16 16 16 13 23 23 12 24 24 28 29 29 8 9 17 9 17 17 7 12 12 10 11 11 5 18 19 18 19 19 5 20 21 20 21 21 7 14 14 13 15 15 6 22 22 2 11 11 16 25 25 16 26 26 15 27 27 130.1183 117.135 111.5415 109.1114 125.3277 125.5602 116.7619 116.8661 114.2539 110.2531 112.0339 108.7866 112.0591 106.4336 107.0134 126.1563 127.0339 106.8097 107.1042 134.2924 118.6011 114.6074 106.2995 110.5427 108.7821 108.9027 107.4373 115.9644 109.2653 108.2402 107.6964 108.7238 106.5614 107.2673 129.7386 122.994 125.6329 118.0833 116.2193 109.7069 121.1061 129.1828 118.6112 121.1272 120.2534 117.2477 121.6893 121.0626 122.0432 117.2903 120.6579 121.0258 119.59 119.3831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 13 23 23 23 8 8 23 23 12 12 24 24 10 10 24 24 28 28 28 29 29 29 8 8 9 9 17 17 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 5 5 12 12 5 5 7 7 6 6 11 11 6 6 10 10 3 3 7 7 7 7 15 15 7 7 13 13 10 10 25 25 11 11 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 8 8 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 9 9 6 6 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 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 5 18 19 5 18 19 1 11 1 11 7 14 7 14 6 22 6 22 5 20 21 5 20 21 7 12 7 12 7 12 2 18 19 2 18 19 2 18 19 4 20 21 4 20 21 4 20 21 10 11 10 11 3 22 3 22 3 14 3 14 13 15 13 15 16 25 16 25 1 2 1 2 16 26 16 26 15 27 15 27 14 27 14 -68.1889 171.6202 55.3254 125.554 5.3631 -110.9317 -166.8138 14.2184 0.0484 -178.9194 -0.2236 179.8282 -179.932 0.1198 0.2006 -179.12 179.9081 0.5876 79.8448 -158.2607 -42.5954 -60.6168 61.2777 176.943 -34.9213 145.029 90.6127 -89.437 -151.2827 28.6676 72.7226 -168.4737 -51.665 -52.7971 66.0066 -177.1847 -169.4558 -50.6521 66.1566 178.0971 55.3734 -59.7183 -57.3658 179.9105 64.8188 58.9433 -63.7804 -178.8721 179.9136 -0.6772 -0.0449 179.3643 179.9494 -0.8011 -0.0925 179.1569 0.1643 -179.8832 -179.3541 0.5984 -2.5451 -179.5045 176.8118 -0.1477 179.5415 -0.2287 -0.3995 179.8302 -162.7138 16.2276 14.296 -166.7625 -0.4766 178.4632 -177.7221 1.2176 -0.2398 -179.8621 179.532 -0.0904 0.691 -179.6858 -178.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.14789999999994 AuxInfo=1/0/N:16,15,14,9,8,12,5,11,6,10,7,13,4,3,2,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:29O1NNNCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s2s5;s4s5;s3s7;s7;s3s6;s1s2s11;s10;s11;s14s15;s5;s8;s8;s9;s9;s12;s2;s3;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231368 0.000000 5.890351 5.192794 0.000000 5.165176 3.575620 5.927686 0.000000 4.345851 2.543055 3.728681 2.557106 0.000000 4.411352 3.161156 2.281953 3.834592 1.489275 0.000000 3.626848 3.067682 2.294312 4.802677 2.603993 1.441700 0.000000 3.629815 1.473458 4.639088 3.170335 1.550428 2.480283 2.960841 0.000000 4.412807 2.983772 4.530884 1.481346 1.550572 2.492747 3.416294 2.593875 0.000000 4.790723 4.491725 1.405410 5.992259 3.756199 2.313067 1.437753 4.294187 4.548390 0.000000 2.383128 2.522872 3.617993 5.146222 3.295267 2.627761 1.409698 3.064699 3.910664 2.450912 0.000000 5.694561 4.545864 1.406899 4.710828 2.575671 1.389073 2.285401 3.738285 3.418125 2.281573 3.680936 0.000000 1.227144 1.396976 4.849015 4.501786 3.239462 3.252968 2.559150 2.567661 3.587063 3.851013 1.492861 4.562297 0.000000 5.057718 5.287150 2.552445 7.216333 5.041315 3.662568 2.492844 5.352273 5.771189 1.409064 2.869106 3.664453 4.356916 0.000000 2.836238 3.715226 4.153256 6.494058 4.662620 3.817411 2.407583 4.383352 5.241036 2.768385 1.390125 4.620687 2.466449 2.443620 0.000000 4.231520 4.946601 3.741706 7.405488 5.378415 4.217537 2.808864 5.357910 6.032728 2.383627 2.451502 4.613762 3.791415 1.383197 1.417811 0.000000 5.412064 3.451487 4.050620 2.755175 1.121609 2.131906 3.450506 2.160758 2.178373 4.391122 4.296648 2.725747 4.293132 5.743614 5.630798 6.234143 0.000000 4.329208 2.105327 5.599617 3.015978 2.191173 3.420028 4.061279 1.111804 2.976201 5.369910 4.137896 4.566676 3.433537 6.452275 5.432141 6.448931 2.382228 0.000000 4.008076 2.120149 4.405423 4.217672 2.181683 2.597507 2.875378 1.117538 3.531810 4.027452 3.031122 3.684815 2.887472 4.996243 4.190821 5.031742 2.564940 1.785976 0.000000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85928 0.96635 0.84883 1.28725 1.06290 1.06444 0.44882 0.23304 0.34694 1.15917 0.83113 0.82309 0.71058 0.98175 1.00446 1.12342 0.14684 0.20897 0.34913 1.15911 0.83117 0.82594 0.72019 0.98478 0.98650 1.15537 0.13248 0.14512 0.46286 1.15939 0.83101 0.84756 0.75629 0.94547 0.94832 1.16846 0.22982 0.12259 0.49571 1.17430 0.81395 0.72112 0.62750 0.88142 0.87965 0.87731 0.11617 0.07530 0.06021 1.17426 0.81387 0.74646 0.36142 0.90694 0.89531 0.83323 -0.25022 -0.16245 0.22725 1.17425 0.81370 0.74557 0.49374 0.90116 0.92914 0.81584 -0.03837 -0.05097 0.23229 1.17433 0.81424 0.72773 0.66326 0.94089 0.80311 0.88338 0.26675 0.07724 0.15746 1.17436 0.81420 0.72926 0.64736 0.78129 0.95288 0.88181 0.08743 0.30024 0.11107 1.17432 0.81392 0.75908 0.30900 0.95627 0.80685 0.83123 -0.07846 -0.00166 0.20297 1.17427 0.81379 0.75215 0.44409 0.91880 0.91310 0.81063 -0.05577 -0.16706 0.21721 1.17433 0.81412 0.75056 0.53474 0.79858 0.97397 0.83318 0.13546 0.18580 0.26217 1.17447 0.81385 0.78968 0.24785 0.87238 0.87142 0.77486 0.16503 0.11681 0.12888 1.17431 0.81410 0.74895 0.52211 0.92058 0.93784 0.78758 0.10991 0.10377 0.24839 1.17435 0.81398 0.75055 0.57234 0.91208 0.95767 0.75467 0.05965 0.19379 0.22740 1.17436 0.81414 0.75296 0.52089 0.93791 0.91777 0.77064 0.11530 -0.04912 0.25019 0.51049 0.28847 0.51347 0.26806 0.50886 0.24659 0.51257 0.25797 0.51070 0.24458 0.52009 0.20216 0.49470 0.19258 0.50128 0.19565 0.51897 0.24375 0.51119 0.22143 0.51802 0.25231 0.51386 0.22632 0.51253 0.23685 0.3299 -5.6455 3.0733 6.4363 -80.4827 -90.7677 -100.4783 -5.6334 -11.4182 3.3037 10.0935 -0.1914 -9.9021 -5.6334 -11.4182 3.3037 56.1044 -89.9966 5.3302 22.7095 1.4482 39.1925 12.5722 2.9076 10.8782 2.0740 -2423.1166 -1461.5245 -309.1789 -54.1186 -214.8368 -41.6775 46.1724 -19.7497 3.8319 -537.2982 -567.5651 -325.0693 -10.2830 -11.4559 -3.2167 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 0 202.14789999999994 AuxInfo=1/0/N:16,15,14,9,8,12,5,11,6,10,7,13,4,3,2,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:29O1NNNCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s2s5;s4s5;s3s7;s7;s3s6;s1s2s11;s10;s11;s14s15;s5;s8;s8;s9;s9;s12;s2;s3;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297659 0.000000 6.002125 5.181224 0.000000 5.404453 3.533902 5.978410 0.000000 4.539450 2.548887 3.751469 2.575661 0.000000 4.569675 3.147315 2.286627 3.885350 1.508335 0.000000 3.735298 3.057533 2.289220 4.842278 2.640082 1.452507 0.000000 3.707246 1.476960 4.701551 3.094680 1.551479 2.510444 3.019680 0.000000 4.773785 3.026396 4.568033 1.465401 1.571627 2.554158 3.502250 2.590096 0.000000 4.877738 4.491694 1.399200 6.035469 3.795144 2.329553 1.443508 4.374748 4.615103 0.000000 2.423806 2.513036 3.631424 5.180601 3.346868 2.656509 1.430291 3.122288 4.028170 2.471066 0.000000 5.849441 4.541162 1.400792 4.784982 2.599772 1.395680 2.286969 3.787712 3.459307 2.281097 3.703948 0.000000 1.276914 1.394180 4.897422 4.593501 3.337287 3.325752 2.609739 2.603622 3.792582 3.895337 1.503253 4.632712 0.000000 5.105127 5.305199 2.542889 7.252161 5.088924 3.683476 2.507305 5.454543 5.842906 1.409558 2.896739 3.661659 4.394409 0.000000 2.809440 3.748612 4.167213 6.538848 4.736820 3.861648 2.440026 4.487342 5.365878 2.787526 1.415067 4.649272 2.478269 2.462954 0.000000 4.219996 4.978308 3.759089 7.447349 5.449580 4.261360 2.841801 5.475031 6.136106 2.407773 2.479114 4.639824 3.811377 1.410615 1.418845 0.000000 5.566647 3.450875 4.081849 2.804253 1.111329 2.142378 3.473098 2.148885 2.174202 4.427243 4.328871 2.760104 4.359089 5.786785 5.690156 6.298081 0.000000 4.343278 2.078142 5.677779 2.816362 2.175368 3.449670 4.110595 1.105048 2.866083 5.454149 4.171633 4.632831 3.422105 6.558158 5.519081 6.561016 2.398429 0.000000 4.044368 2.134824 4.566427 4.124363 2.179097 2.679266 3.030782 1.107971 3.538876 4.226884 3.177849 3.792367 2.931700 5.235639 4.407627 5.285234 2.506282 1.783962 0.000000 5.646032 4.044546 4.332123 2.107939 2.180196 2.740806 3.816703 3.523770 1.107029 4.648463 4.602461 3.207487 4.645035 5.917101 5.855768 6.415805 2.497780 3.844873 4.341418 0.000000 4.022255 2.730028 4.672046 2.093031 2.191948 2.790078 3.287991 2.859439 1.104579 4.440852 3.520646 3.824990 3.201456 5.497002 4.754556 5.605260 3.084697 3.297171 3.838168 1.772769 0.000000 6.808112 5.297353 2.173407 4.905867 3.013671 2.248041 3.355697 4.346765 3.740119 3.308329 4.754970 1.088827 5.572445 4.643187 5.737150 5.698678 2.791362 5.015410 4.374364 3.270836 4.330010 0.000000 2.387557 1.023898 6.194644 3.647560 3.320056 4.119418 4.063046 2.146910 3.521912 5.492941 3.384434 5.511782 2.010071 6.246435 4.481496 5.798520 4.122852 2.260910 2.832649 4.606196 3.186440 6.212856 0.000000 6.950616 6.197623 1.017222 6.846177 4.684454 3.263767 3.273127 5.684087 5.447902 2.153730 4.558115 2.157383 5.879858 2.899669 4.919081 4.266040 4.896776 6.635729 5.500272 5.080648 5.582736 2.557043 7.211720 0.000000 6.169658 6.386226 2.883244 8.168651 5.987404 4.518934 3.503237 6.458333 6.730786 2.193237 3.992499 4.205236 5.489490 1.095764 3.459955 2.187606 6.592897 7.555841 6.193203 6.680765 6.429508 5.055895 7.336472 2.849609 0.000000 2.417246 3.981372 5.258930 7.022488 5.457221 4.779973 3.420769 4.975875 5.986285 3.881769 2.149560 5.681514 2.608389 3.454633 1.094507 2.189699 6.450035 5.912998 4.932835 6.583643 5.274314 6.764158 4.506665 6.010625 4.366189 0.000000 4.837466 5.906374 4.689829 8.485784 6.537014 5.354809 3.936709 6.497517 7.189759 3.406941 3.459234 5.675973 4.654418 2.171382 2.176538 1.095167 7.389569 7.569360 6.275254 7.464807 6.602511 6.715265 6.657103 5.057381 2.516822 2.514426 0.000000 4.965510 3.193540 6.572480 1.020219 3.033077 4.377186 5.127862 3.047545 2.129466 6.438929 5.192942 5.455181 4.329287 7.563169 6.517360 7.574211 3.401305 2.600885 4.118412 2.989103 2.382994 5.703850 3.032281 7.497584 8.545524 6.852123 8.572936 0.000000 6.259045 4.221039 6.310293 1.021393 2.898601 4.274427 5.414820 3.476730 2.131533 6.542760 5.897724 5.005051 5.377341 7.836599 7.290410 8.141698 2.717824 3.012845 4.374384 2.502289 3.000831 4.925225 4.343355 7.121115 8.711081 7.829251 9.206450 1.714700 0.000000 0.7740365 0.4994011 0.3293920 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 7012 LenP2D= 23975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.58D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -703.360166866315 -703.305453226628 0.054713639687 -703.539009657401 -0.233556430773 -703.569033061628 -0.030023404227 -703.646303985591 -0.077270923963 -703.650834262781 -0.004530277191 -703.651879546343 -0.001045283562 -703.652058096788 -0.000178550445 -703.652071773684 -0.000013676897 -703.652309704782 -0.000237931098 -703.652309913538 -0.000000208755 -703.652310172492 -0.000000258955 -703.652310444940 -0.000000272448 -703.652310466217 -0.000000021277 -703.652310469053 -0.000000002836 -703.652310469226 -0.000000000173 -703.652310469279 -0.000000000053 -703.652310469266 0.000000000013 -703.652310469 18 7.007536060764e+02 -3.814394491192e+03 1.322556365981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29794436e-01 -2.22112241e+00 1.20913792e+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 8 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 1 0.013287503 0.060616914 -0.032986254 -0.002537597 -0.022109791 0.005884832 -0.011771313 0.017734803 0.000516674 0.008359304 0.001675018 -0.003763693 -0.004907539 -0.006670771 0.003253555 0.003164578 -0.003468226 0.002398312 0.005034542 -0.015237911 0.001026937 -0.000467255 0.002335706 0.010833494 -0.005169904 -0.001397453 -0.011674453 0.000399192 -0.006663793 -0.000138064 -0.014595042 0.000819197 0.004188352 0.010480734 0.004735200 -0.001558962 -0.017987828 -0.031660257 0.025585927 -0.005170367 -0.019936935 0.000509020 0.015239948 0.010307684 -0.002472385 0.003560518 0.019818505 -0.000613098 0.001774834 0.004390944 -0.004083852 0.003220403 0.001925648 -0.002615218 -0.005089807 -0.000896005 -0.003996942 -0.000267234 0.003196783 0.004240068 -0.002624311 -0.003473286 0.003910710 -0.003782221 -0.008038920 0.001492709 0.004388721 0.004962394 -0.002318893 0.009459801 -0.011978200 -0.001026996 0.006062020 -0.003251152 -0.000545321 -0.002289917 -0.000027469 -0.000348346 0.003441184 0.000915161 -0.000258931 -0.004049812 0.014429700 0.001249321 -0.007163134 -0.013053486 0.003311498 0.060616914 0.011388132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.663374013726 -703.663387776127 -0.000013762401 -703.663387651847 0.000000124280 -703.663387896327 -0.000000244480 -703.663387908621 -0.000000012294 -703.663387918445 -0.000000009824 -703.663387918859 -0.000000000415 -703.663387918886 -0.000000000026 -703.663387918904 -0.000000000019 -703.663387919 9 7.002219047668e+02 -3.792423076572e+03 1.312030637415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 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 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85921 0.96937 0.86898 1.28366 1.03366 1.05949 0.46336 0.23986 0.38451 1.15918 0.83113 0.82291 0.71668 0.98066 0.99320 1.13114 0.15162 0.17932 0.38491 1.15912 0.83117 0.82569 0.72378 0.98610 0.98475 1.15352 0.13417 0.14776 0.45788 1.15920 0.83134 0.82543 0.72201 0.93948 0.95282 1.21213 0.21529 0.15269 0.55279 1.17433 0.81396 0.72181 0.63667 0.87042 0.87700 0.87823 0.09905 0.06446 0.06092 1.17428 0.81390 0.74426 0.39088 0.90013 0.88838 0.83230 -0.24310 -0.16506 0.22914 1.17428 0.81373 0.74402 0.51785 0.89437 0.92126 0.81174 -0.04918 -0.06568 0.22961 1.17432 0.81424 0.72983 0.65497 0.93858 0.80524 0.88613 0.23103 0.07711 0.17727 1.17437 0.81423 0.73100 0.62940 0.78393 0.95113 0.87986 0.08271 0.27527 0.11644 1.17432 0.81393 0.75952 0.30710 0.95401 0.80798 0.83344 -0.08484 -0.00757 0.20121 1.17432 0.81382 0.74875 0.48833 0.90932 0.90081 0.80344 -0.04689 -0.16841 0.22452 1.17434 0.81413 0.75003 0.54056 0.79875 0.97022 0.83019 0.13455 0.18444 0.26108 1.17454 0.81388 0.78772 0.27039 0.86217 0.87035 0.75209 0.15882 0.09556 0.15767 1.17434 0.81413 0.74769 0.53959 0.91468 0.92817 0.78436 0.10662 0.10656 0.25184 1.17438 0.81399 0.75167 0.58026 0.90293 0.96045 0.74619 0.05959 0.18019 0.22676 1.17439 0.81416 0.75227 0.53505 0.93390 0.90695 0.76881 0.11527 -0.04192 0.25329 0.51426 0.29025 0.51494 0.27012 0.51276 0.24426 0.51586 0.26120 0.51344 0.24891 0.51478 0.21474 0.49406 0.19253 0.49354 0.19920 0.51459 0.25377 0.50923 0.21693 0.51565 0.25809 0.50247 0.22004 0.50241 0.23326 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 O 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 H -0.294612 -0.350759 -0.403944 -0.563182 -0.196847 0.434890 0.007993 -0.488727 -0.438344 0.240891 0.151984 -0.458298 0.056804 -0.367974 -0.396419 -0.212174 0.195489 0.214944 0.242977 0.222943 0.237650 0.270480 0.313411 0.307262 0.231638 0.273837 0.226260 0.277489 0.264336 0.00000 -1.94092634e-01 -2.30043545e+00 9.41888470e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4933 -5.8471 2.3940 6.3375 -76.4075 -92.6187 -99.3408 -7.4772 -9.8293 1.7803 13.0481 -3.1630 -9.8851 -7.4772 -9.8293 1.7803 26.7776 -102.8467 -0.4879 18.1715 2.4104 25.1968 7.8865 5.9096 5.1571 3.0425 -2334.5600 -1571.7056 -299.8165 -73.5384 -158.6859 -67.2890 14.1047 -4.9498 -11.9541 -550.5976 -565.2024 -325.5471 -20.1710 -9.4716 -10.9088 0 -703.6633879 8.13E-9 5.639E-5 9.7009724,-2.3516431,-7.3493293,-5.5591146,-7.3078761,1.3235848 C01 [X(C12H13N3O1)] -0.1940926 -2.3004354 0.9418885 @ 0.000022160 0.000199555 -0.000058209 0.000184019 -0.000024674 0.000031920 -0.000039187 0.000013718 -0.000022885 0.000061406 -0.000017160 0.000089316 0.000026358 -0.000015560 0.000006216 -0.000056990 -0.000041373 0.000051836 0.000056970 0.000029593 -0.000050938 -0.000009294 0.000072050 -0.000001064 -0.000105740 0.000081417 -0.000072750 0.000017995 0.000035664 0.000031981 -0.000027769 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AuxInfo=1/0/N:16,15,14,9,8,12,5,11,6,10,7,13,4,3,2,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:29O1NNNCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s2s5;s4s5;s3s7;s7;s3s6;s1s2s11;s10;s11;s14s15;s5;s8;s8;s9;s9;s12;s2;s3;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000182589 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:16,15,14,9,8,12,5,11,6,10,7,13,4,3,2,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:29O1NNNCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s2s5;s4s5;s3s7;s7;s3s6;s1s2s11;s10;s11;s14s15;s5;s8;s8;s9;s9;s12;s2;s3;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28434.inp" -scrdir="/scratch/" chk=000182589-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 000182589 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 16 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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| 0.000242 0.000057 0.011018 0.002831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.210098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.5071678114 186 436 186 57 57 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 29 29 29 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 0 202.14789999999994 AuxInfo=1/0/N:16,15,14,9,8,12,5,11,6,10,7,13,4,3,2,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:29O1NNNCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s2s5;s4s5;s3s7;s7;s3s6;s1s2s11;s10;s11;s14s15;s5;s8;s8;s9;s9;s12;s2;s3;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297659 0.000000 6.002125 5.181224 0.000000 5.404453 3.533902 5.978409 0.000000 4.539450 2.548888 3.751468 2.575662 0.000000 4.569675 3.147315 2.286627 3.885350 1.508335 0.000000 3.735297 3.057533 2.289220 4.842277 2.640081 1.452507 0.000000 3.707246 1.476960 4.701550 3.094680 1.551479 2.510444 3.019680 0.000000 4.773785 3.026396 4.568032 1.465401 1.571627 2.554158 3.502250 2.590096 0.000000 4.877738 4.491694 1.399201 6.035469 3.795144 2.329553 1.443509 4.374747 4.615102 0.000000 2.423805 2.513036 3.631424 5.180601 3.346868 2.656510 1.430291 3.122288 4.028170 2.471066 0.000000 5.849440 4.541162 1.400791 4.784981 2.599771 1.395679 2.286969 3.787712 3.459306 2.281097 3.703948 0.000000 1.276914 1.394180 4.897422 4.593500 3.337286 3.325752 2.609739 2.603622 3.792581 3.895337 1.503253 4.632711 0.000000 5.105126 5.305198 2.542890 7.252160 5.088924 3.683476 2.507305 5.454543 5.842905 1.409558 2.896738 3.661659 4.394409 0.000000 2.809440 3.748613 4.167214 6.538848 4.736820 3.861648 2.440027 4.487343 5.365878 2.787527 1.415068 4.649272 2.478270 2.462954 0.000000 4.219995 4.978308 3.759089 7.447349 5.449580 4.261360 2.841801 5.475031 6.136106 2.407773 2.479114 4.639824 3.811377 1.410615 1.418844 0.000000 5.566647 3.450875 4.081849 2.804253 1.111329 2.142378 3.473098 2.148885 2.174201 4.427243 4.328872 2.760104 4.359088 5.786784 5.690156 6.298081 0.000000 4.343277 2.078142 5.677779 2.816362 2.175369 3.449670 4.110595 1.105048 2.866083 5.454149 4.171633 4.632831 3.422104 6.558157 5.519081 6.561016 2.398429 0.000000 4.044368 2.134825 4.566427 4.124363 2.179097 2.679266 3.030782 1.107971 3.538876 4.226884 3.177849 3.792367 2.931700 5.235638 4.407627 5.285234 2.506283 1.783963 0.000000 5.646031 4.044546 4.332122 2.107939 2.180196 2.740806 3.816702 3.523769 1.107029 4.648463 4.602461 3.207486 4.645034 5.917101 5.855768 6.415805 2.497780 3.844872 4.341418 0.000000 4.022255 2.730029 4.672046 2.093030 2.191948 2.790079 3.287992 2.859439 1.104579 4.440852 3.520647 3.824990 3.201456 5.497002 4.754557 5.605260 3.084697 3.297171 3.838169 1.772769 0.000000 6.808112 5.297353 2.173406 4.905867 3.013671 2.248041 3.355697 4.346765 3.740119 3.308329 4.754971 1.088828 5.572445 4.643187 5.737151 5.698679 2.791362 5.015411 4.374364 3.270836 4.330011 0.000000 2.387557 1.023898 6.194643 3.647560 3.320056 4.119417 4.063046 2.146910 3.521912 5.492941 3.384434 5.511781 2.010071 6.246435 4.481496 5.798519 4.122852 2.260909 2.832649 4.606196 3.186440 6.212856 0.000000 6.950616 6.197623 1.017222 6.846177 4.684453 3.263768 3.273127 5.684087 5.447902 2.153730 4.558116 2.157383 5.879858 2.899669 4.919082 4.266040 4.896776 6.635730 5.500272 5.080648 5.582737 2.557043 7.211720 0.000000 6.169658 6.386226 2.883244 8.168650 5.987403 4.518934 3.503237 6.458333 6.730785 2.193236 3.992499 4.205235 5.489491 1.095765 3.459955 2.187606 6.592897 7.555841 6.193203 6.680765 6.429508 5.055894 7.336472 2.849609 0.000000 2.417245 3.981371 5.258931 7.022487 5.457220 4.779973 3.420769 4.975875 5.986284 3.881769 2.149559 5.681514 2.608390 3.454633 1.094506 2.189699 6.450035 5.912997 4.932835 6.583643 5.274315 6.764158 4.506664 6.010625 4.366189 0.000000 4.837466 5.906374 4.689829 8.485783 6.537014 5.354809 3.936709 6.497517 7.189759 3.406942 3.459234 5.675973 4.654419 2.171382 2.176538 1.095167 7.389569 7.569360 6.275255 7.464807 6.602511 6.715266 6.657103 5.057382 2.516822 2.514427 0.000000 4.965509 3.193540 6.572479 1.020220 3.033077 4.377186 5.127862 3.047545 2.129466 6.438929 5.192942 5.455180 4.329286 7.563169 6.517360 7.574211 3.401305 2.600885 4.118413 2.989103 2.382993 5.703850 3.032280 7.497584 8.545523 6.852122 8.572936 0.000000 6.259045 4.221039 6.310292 1.021393 2.898602 4.274427 5.414820 3.476730 2.131533 6.542760 5.897724 5.005050 5.377340 7.836598 7.290411 8.141698 2.717823 3.012845 4.374384 2.502289 3.000831 4.925225 4.343354 7.121115 8.711081 7.829251 9.206450 1.714700 0.000000 C12H13N3O 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 0 202.14789999999994 AuxInfo=1/0/N:16,15,14,9,8,12,5,11,6,10,7,13,4,3,2,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:29O1NNNCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s2s5;s4s5;s3s7;s7;s3s6;s1s2s11;s10;s11;s14s15;s5;s8;s8;s9;s9;s12;s2;s3;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7740364 0.4994012 0.3293920 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= 7503 NPrTT= 38601 LenC2= 7012 LenP2D= 23975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.58D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -703.375597218718 -703.281382342620 0.094214876098 -703.531420022162 -0.250037679542 -703.575857988403 -0.044437966240 -703.655402631264 -0.079544642861 -703.661732989100 -0.006330357837 -703.663047786668 -0.001314797568 -703.663276375821 -0.000228589153 -703.663300086588 -0.000023710767 -703.663301052477 -0.000000965888 -703.663377052437 -0.000075999960 -703.663377374051 -0.000000321614 -703.663377291859 0.000000082192 -703.663377441370 -0.000000149511 -703.663377446565 -0.000000005195 -703.663377447309 -0.000000000744 -703.663377447394 -0.000000000085 -703.663377447414 -0.000000000020 -703.663377447410 0.000000000004 -703.663377447 19 7.002219732795e+02 -3.792423227156e+03 1.312030708617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.17D-15 1.11D-09 XBig12= 5.09D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 1.43D+02 1.44D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 7.94D-01 5.81D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 3.19D-04 1.11D-03. 62 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 5.81D-08 2.95D-05. 8 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 9.13D-12 3.80D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 2.42D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.529 4.011 178.763 -11.163 -6.630 82.296 353.138 11.970 407.813 -31.179 -28.014 133.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1705.400S 2017-10-16T23:36:11.000+02:00 -18.71666 -14.05020 -14.01685 -13.97306 -9.99083 -9.94441 -9.93935 -9.93900 -9.91925 -9.91405 -9.91347 -9.91225 -9.91211 -9.90565 -9.90385 -9.89621 -0.93073 -0.90471 -0.83391 -0.79764 -0.76970 -0.73642 -0.69457 -0.67588 -0.65538 -0.61990 -0.58514 -0.55940 -0.54583 -0.53453 -0.50797 -0.47622 -0.45744 -0.44438 -0.44147 -0.42404 -0.42105 -0.39940 -0.39634 -0.39176 -0.38126 -0.37513 -0.35454 -0.34625 -0.34083 -0.32373 -0.32138 -0.31317 -0.30607 -0.29698 -0.28952 -0.24844 -0.20798 -0.20475 -0.19351 -0.18827 -0.17065 -0.07086 -0.02150 0.00997 0.02856 0.04151 0.04554 0.08386 0.09100 0.09804 0.10879 0.11502 0.12405 0.12846 0.13236 0.14295 0.14879 0.15302 0.15383 0.16953 0.17159 0.18082 0.18987 0.19734 0.20605 0.22057 0.22166 0.22431 0.23035 0.25496 0.25993 0.26672 0.27078 0.27849 0.28381 0.29613 0.30589 0.31436 0.32402 0.33592 0.34319 0.34466 0.35389 0.36537 0.36718 0.37863 0.37888 0.38235 0.39303 0.39465 0.40606 0.41367 0.42219 0.44371 0.45232 0.45743 0.46138 0.48456 0.49515 0.49841 0.50461 0.52067 0.53421 0.54067 0.57126 0.57731 0.58478 0.58967 0.60301 0.61082 0.62379 0.64810 0.66969 0.69301 0.70261 0.72063 0.72732 0.74011 0.78619 0.79478 0.81066 0.81671 0.84077 0.87173 0.88164 0.88265 0.92898 0.94323 0.95329 0.96632 0.97374 0.99487 1.00075 1.01795 1.04541 1.06457 1.08712 1.10794 1.11828 1.12742 1.15453 1.16364 1.17319 1.18710 1.22731 1.27285 1.28144 1.29028 1.35752 1.43457 1.46421 1.48526 1.52560 1.73048 22.29933 22.51199 22.55011 22.56493 22.58666 22.60418 22.61339 22.66769 22.68684 22.71521 22.76161 22.80448 31.46910 31.49075 31.50756 41.58472 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 O 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 H -0.294604 -0.350787 -0.403958 -0.563204 -0.196763 0.434815 0.007986 -0.488695 -0.438321 0.240909 0.151956 -0.458252 0.056789 -0.367973 -0.396387 -0.212171 0.195483 0.214923 0.242971 0.222939 0.237640 0.270477 0.313415 0.307262 0.231639 0.273827 0.226260 0.277485 0.264340 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 O N N N C C C C C C C C C C C C -0.294604 -0.037372 -0.096696 -0.021379 -0.001280 0.434815 0.007986 -0.030800 0.022257 0.240909 0.151956 -0.187775 0.056789 -0.136334 -0.122560 0.014089 0.00000 -1.79528019e-01 -2.28698001e+00 9.76834373e-01 1.93529048e+02 4.01140445e+00 1.78763054e+02 -1.11626803e+01 -6.62982612e+00 8.22961526e+01 -9.2154 0.0007 0.0008 0.0010 3.6570 8.5016 48.0278 66.5321 110.0004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.0025 66.4905 109.9969 125.1004 212.3045 216.6595 229.5816 263.1503 277.3795 291.8573 315.9233 367.7679 391.4186 400.6714 441.4029 455.8753 495.4820 510.5364 550.0603 566.3461 597.2131 611.9273 634.9589 642.1125 694.1836 717.1992 732.6669 759.3224 799.2152 813.5302 817.9258 841.4635 907.0439 919.8291 925.0729 968.1819 982.5364 1029.1611 1056.8151 1075.1032 1100.0916 1106.1896 1118.0929 1141.6426 1168.6536 1209.0604 1213.6098 1253.7422 1275.1871 1282.0784 1306.6050 1323.6890 1332.8391 1349.7254 1360.3017 1376.7717 1396.8927 1408.1747 1418.8984 1446.8678 1458.6676 1473.1596 1491.8152 1558.8903 1572.2338 1589.7699 1629.3343 1630.4412 2959.9760 2984.1935 2993.7168 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