Gaussian 09 GINC-KIMIK2102 CBGUSER 000148936 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:17,16,14,13,11,15,10,8,7,12,9,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:33OOO1O1NNC3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s5;s6s10;s9;s12s13;s2s11;s1;s16;s8;s8;s5;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11422.inp" -scrdir="/scratch/" chk=000148936.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148936 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 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 13 13 14 15 15 16 16 16 17 17 17 9 16 15 33 6 6 8 11 20 12 8 9 10 18 19 13 12 21 15 22 23 14 14 24 25 26 27 17 28 29 30 31 32 1.3625 1.4261 1.422 0.9724 1.254 1.2542 1.4634 1.4543 1.0201 1.42 1.4932 1.3949 1.3949 1.0978 1.0983 1.395 1.3949 1.0878 1.5193 1.097 1.0973 1.3948 1.3949 1.0866 1.087 1.095 1.0952 1.5138 1.0971 1.0954 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 9 15 8 8 11 3 3 4 8 8 9 5 5 5 7 7 18 1 1 7 7 7 12 5 5 5 15 15 22 6 6 10 9 9 14 12 12 13 2 2 2 11 11 26 1 1 1 17 17 28 16 16 16 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 33 11 20 20 4 12 12 9 10 10 7 18 19 18 19 19 7 13 13 12 21 21 15 22 23 22 23 23 10 14 14 14 24 24 13 25 25 11 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 117.0249 107.5397 110.7065 109.4085 109.3939 122.5421 118.7406 118.7173 120.7104 119.2939 119.9957 112.3212 110.4669 109.703 109.8167 108.835 105.4564 120.7724 119.2325 119.9951 120.0039 118.771 121.2249 110.0029 110.7431 111.0951 109.1496 109.0822 106.6872 120.0187 119.9763 120.0049 120.0071 120.8316 119.1591 119.9933 122.0558 117.9508 109.448 107.6919 108.4538 111.2157 111.6813 108.2273 109.0136 110.9977 108.9719 109.1547 109.8517 108.8399 110.9692 110.6291 110.5905 108.8361 108.8304 106.8704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 33 33 33 11 11 11 20 20 20 8 8 8 20 20 20 3 3 4 4 9 9 9 10 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 21 21 5 5 5 22 22 22 23 23 23 6 6 10 10 9 9 24 24 1 1 1 28 28 28 29 29 29 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 9 9 16 16 16 15 15 15 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 7 13 17 28 29 11 26 27 7 18 19 7 18 19 15 22 23 15 22 23 10 14 10 14 5 18 19 5 18 19 1 13 1 13 12 21 12 21 14 24 14 24 6 14 6 14 2 26 27 2 26 27 2 26 27 13 25 13 25 12 25 12 25 30 31 32 30 31 32 30 31 32 120.0102 -60.006 -150.6006 -30.3355 89.5131 60.5222 -178.4495 -61.5416 -179.5537 57.4627 -58.374 59.8119 -63.1716 -179.0084 -178.5966 60.6623 -57.7105 -57.9535 -178.6946 62.9326 179.8654 -0.006 -0.1656 179.9629 -89.9392 33.4093 148.3845 90.003 -146.6486 -31.6733 -0.0801 179.9361 179.9781 -0.0056 -179.9452 -0.0734 -0.0027 179.8691 -179.9693 -0.5253 0.0147 179.4587 -179.8695 0.0019 0.2619 -179.8667 178.4601 59.5926 -61.4319 -59.8446 -178.7121 60.2634 56.372 -62.4955 176.48 179.8786 0.0083 0.0072 -179.8632 -0.0154 179.8602 -179.4688 0.4068 -179.3693 -58.4569 59.7516 59.237 -179.8507 -61.6422 -60.0285 60.8838 179.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7973 LenP2D= 25909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.82D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00334 0.00407 0.00459 0.00586 0.00788 0.01368 0.01403 0.01706 0.01912 0.01963 0.02146 0.02156 0.02160 0.02161 0.02207 0.02322 0.02350 0.02993 0.04541 0.05145 0.05554 0.05612 0.05647 0.05744 0.05794 0.05891 0.06034 0.06622 0.09105 0.09892 0.10497 0.11320 0.11644 0.11983 0.12632 0.13478 0.13811 0.13967 0.14858 0.15861 0.15951 0.16011 0.16052 0.16206 0.16684 0.20938 0.21858 0.22048 0.22418 0.22551 0.22905 0.23454 0.24109 0.24817 0.25016 0.25233 0.27436 0.29248 0.30399 0.30969 0.33456 0.33809 0.33899 0.33976 0.34111 0.34114 0.34170 0.34231 0.34249 0.34282 0.34405 0.34843 0.35034 0.35151 0.35363 0.35791 0.37319 0.37638 0.37936 0.41809 0.42874 0.43297 0.43921 0.44770 0.46399 0.47029 0.48144 0.51644 0.52927 0.54555 0.79046 0.81722 RFO step: Lambda=-3.29665584D-08. 1 2 3 0.00146084 0.00000135 0.00000000 0.00000098 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.64061 2.80529 2.77931 1.87148 2.44641 2.44554 2.80481 2.79438 1.94704 2.78458 2.87325 2.70411 2.65266 2.11440 2.08964 2.68177 2.67464 2.06632 2.91189 2.09781 2.11252 2.66386 2.65697 2.06500 2.06539 2.08697 2.09545 2.88216 2.09411 2.09398 2.08794 2.08443 2.08505 2.07346 1.90182 1.98676 1.91445 1.94605 2.15914 2.06195 2.06209 2.10387 2.11839 2.06087 1.95382 1.95815 1.88338 1.90036 1.89837 1.86685 2.00956 2.15685 2.11678 2.10083 2.10765 2.07470 1.91858 1.88561 1.98987 1.90752 1.89481 1.86561 2.08119 2.08067 2.12132 2.09219 2.11079 2.08021 2.07438 2.08522 2.12358 1.95546 1.81810 1.95379 1.92857 1.91356 1.89161 1.86480 1.90194 1.90009 1.94671 1.94625 1.90284 1.91662 1.93395 1.93685 1.89183 1.88938 1.89401 -3.10064 0.04194 3.11561 -1.06193 1.01154 1.14335 -3.05481 -1.01462 -3.04114 1.09938 -0.95278 1.04805 -1.09461 3.13641 3.06974 0.98955 -1.08144 -1.03627 -3.11646 1.09574 -3.13774 0.00454 0.00465 -3.13625 -1.13697 1.03818 3.06668 2.01575 -2.09229 -0.06379 0.01154 -3.13101 -3.14081 -0.00018 3.12957 -0.01680 -0.00117 3.13565 -3.14156 0.00073 0.00108 -3.13982 -3.13923 0.00165 0.00706 -3.13525 3.07349 1.05455 -1.02932 -1.14297 3.12128 1.03740 0.88600 -1.13293 3.06638 3.14015 -0.00291 -0.00073 3.13939 -0.00061 -3.14071 3.14029 0.00020 -3.13109 -1.04162 1.06384 1.07528 -3.11844 -1.01297 -1.05677 1.03269 3.13816 0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00002 -0.00001 0.00000 0.00000 -0.00013 -0.00010 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00010 0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00005 0.00008 -0.00003 0.00003 -0.00011 0.00007 -0.00003 0.00001 0.00004 -0.00009 0.00002 0.00007 -0.00003 0.00002 0.00001 0.00008 0.00000 0.00008 0.00002 -0.00011 -0.00007 0.00002 -0.00006 0.00004 -0.00006 0.00000 0.00007 0.00000 -0.00011 0.00011 -0.00004 0.00009 -0.00003 -0.00005 0.00007 -0.00004 -0.00007 0.00008 -0.00005 -0.00006 0.00005 0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00082 -0.00055 0.00100 0.00093 0.00100 0.00018 0.00015 0.00014 -0.00006 0.00004 0.00001 -0.00025 -0.00015 -0.00018 -0.00091 -0.00098 -0.00093 -0.00072 -0.00078 -0.00074 0.00002 0.00003 -0.00002 -0.00001 -0.00069 -0.00083 -0.00079 -0.00079 -0.00093 -0.00089 0.00023 -0.00003 0.00033 0.00007 0.00007 0.00003 -0.00003 -0.00007 -0.00032 -0.00032 -0.00004 -0.00004 -0.00003 -0.00004 0.00001 0.00001 -0.00041 -0.00046 -0.00043 -0.00035 -0.00041 -0.00037 -0.00049 -0.00055 -0.00051 0.00006 0.00001 0.00006 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00010 0.00010 0.00013 0.00008 0.00008 0.00011 0.00003 0.00003 0.00005 0.00002 -0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00011 -0.00001 0.00000 0.00003 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00009 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 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-0.00036 0.00002 0.00006 0.00007 0.00011 0.00005 0.00001 0.00023 0.00019 -0.00007 -0.00002 -0.00009 -0.00011 -0.00007 -0.00013 -0.00001 0.00004 -0.00002 0.00007 -0.00016 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00011 -0.00005 0.00005 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00027 0.00010 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00001 0.00011 -0.00009 -0.00007 0.00001 -0.00003 -0.00004 0.00007 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00008 0.00006 -0.00011 -0.00006 0.00001 -0.00001 0.00001 -0.00007 0.00002 0.00004 0.00003 -0.00010 0.00007 -0.00001 -0.00002 -0.00002 -0.00006 0.00015 -0.00005 0.00003 0.00010 -0.00003 -0.00013 0.00001 0.00003 0.00006 0.00005 -0.00007 -0.00002 -0.00001 -0.00002 -0.00086 -0.00075 0.00143 0.00135 0.00142 0.00052 0.00043 0.00036 0.00022 0.00031 0.00023 -0.00006 0.00003 -0.00005 -0.00199 -0.00208 -0.00205 -0.00165 -0.00174 -0.00171 -0.00002 0.00004 -0.00011 -0.00005 -0.00065 -0.00069 -0.00076 -0.00080 -0.00084 -0.00091 0.00019 0.00008 0.00033 0.00023 0.00008 0.00010 -0.00007 -0.00004 -0.00032 -0.00051 -0.00021 -0.00039 -0.00006 -0.00012 -0.00008 -0.00014 -0.00090 -0.00083 -0.00083 -0.00084 -0.00078 -0.00078 -0.00094 -0.00088 -0.00087 0.00007 0.00007 0.00013 0.00013 0.00003 0.00003 0.00021 0.00021 0.00003 0.00008 0.00005 -0.00004 0.00002 -0.00002 0.00002 0.00007 0.00003 2.64068 2.80513 2.77932 1.87145 2.44639 2.44552 2.80479 2.79427 1.94699 2.78462 2.87324 2.70412 2.65267 2.11439 2.08963 2.68175 2.67461 2.06631 2.91193 2.09778 2.11251 2.66387 2.65697 2.06499 2.06539 2.08694 2.09542 2.88220 2.09410 2.09398 2.08794 2.08441 2.08505 2.07350 1.90178 1.98703 1.91455 1.94604 2.15909 2.06200 2.06210 2.10387 2.11842 2.06084 1.95386 1.95814 1.88348 1.90027 1.89831 1.86687 2.00953 2.15681 2.11684 2.10082 2.10765 2.07471 1.91861 1.88560 1.98994 1.90758 1.89470 1.86556 2.08120 2.08066 2.12133 2.09212 2.11081 2.08026 2.07442 2.08511 2.12365 1.95545 1.81808 1.95376 1.92851 1.91371 1.89156 1.86482 1.90204 1.90006 1.94658 1.94625 1.90287 1.91668 1.93400 1.93679 1.89182 1.88938 1.89399 -3.10149 0.04119 3.11704 -1.06058 1.01296 1.14387 -3.05438 -1.01426 -3.04092 1.09969 -0.95255 1.04799 -1.09458 3.13636 3.06775 0.98747 -1.08349 -1.03792 -3.11820 1.09403 -3.13776 0.00458 0.00454 -3.13630 -1.13761 1.03749 3.06592 2.01495 -2.09314 -0.06470 0.01173 -3.13093 -3.14048 0.00005 3.12965 -0.01670 -0.00123 3.13560 3.14130 0.00023 0.00087 -3.14021 -3.13928 0.00154 0.00698 -3.13538 3.07259 1.05372 -1.03015 -1.14382 3.12050 1.03663 0.88506 -1.13381 3.06551 3.14022 -0.00284 -0.00060 3.13952 -0.00059 -3.14068 3.14050 0.00041 -3.13106 -1.04154 1.06389 1.07525 -3.11842 -1.01300 -1.05675 1.03276 3.13819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.006536 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.994522e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 13 13 14 15 15 16 16 16 17 17 17 9 16 15 33 6 6 8 11 20 12 8 9 10 18 19 13 12 21 15 22 23 14 14 24 25 26 27 17 28 29 30 31 32 1.3973 1.4845 1.4707 0.9903 1.2946 1.2941 1.4842 1.4787 1.0303 1.4735 1.5205 1.431 1.4037 1.1189 1.1058 1.4191 1.4154 1.0934 1.5409 1.1101 1.1179 1.4097 1.406 1.0927 1.093 1.1044 1.1089 1.5252 1.1082 1.1081 1.1049 1.103 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 15 8 8 11 3 3 4 8 8 9 5 5 5 7 7 18 1 1 7 7 7 12 5 5 5 15 15 22 6 6 10 9 9 14 12 12 13 2 2 2 11 11 26 1 1 1 17 17 28 16 16 16 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 33 11 20 20 4 12 12 9 10 10 7 18 19 18 19 19 7 13 13 12 21 21 15 22 23 22 23 23 10 14 14 14 24 24 13 25 25 11 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 118.8005 108.966 113.8328 109.6901 111.5004 123.7098 118.1412 118.149 120.5429 121.3748 118.0794 111.9456 112.1938 107.9096 108.8823 108.7688 106.9628 115.1394 123.5782 121.2824 120.3684 120.7593 118.8717 109.9263 108.0373 114.011 109.2928 108.5647 106.8918 119.2434 119.2138 121.5428 119.8735 120.9392 119.1873 118.8534 119.4742 121.6723 112.0398 104.1692 111.9436 110.4988 109.639 108.3813 106.845 108.973 108.8673 111.5383 111.5117 109.0248 109.814 110.8074 110.9734 108.394 108.2538 108.5188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 33 33 33 11 11 11 20 20 20 8 8 8 20 20 20 3 3 4 4 9 9 9 10 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 21 21 5 5 5 22 22 22 23 23 23 6 6 10 10 9 9 24 24 1 1 1 28 28 28 29 29 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 9 9 16 16 16 15 15 15 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 7 13 17 28 29 11 26 27 7 18 19 7 18 19 15 22 23 15 22 23 10 14 10 14 5 18 19 5 18 19 1 13 1 13 12 21 12 21 14 24 14 24 6 14 6 14 2 26 27 2 26 27 2 26 27 13 25 13 25 12 25 12 25 30 31 32 30 31 32 30 31 -177.6533 2.4031 178.5114 -60.8439 57.957 65.5093 -175.028 -58.1333 -174.2445 62.9898 -54.5902 60.049 -62.7167 179.7033 175.883 56.6969 -61.9617 -59.374 -178.56 62.7813 -179.7794 0.2603 0.2665 -179.6939 -65.1433 59.4832 175.7078 115.4938 -119.8797 -3.6551 0.6614 -179.3935 -179.9551 -0.01 179.3113 -0.9626 -0.0668 179.6593 180.0019 0.042 0.0617 -179.8983 -179.8646 0.0948 0.4043 -179.6364 176.0978 60.4214 -58.9759 -65.4876 178.836 59.4387 50.7643 -64.9121 175.6906 179.9173 -0.1666 -0.0421 179.874 -0.0352 -179.9494 179.9255 0.0113 -179.3981 -59.6805 60.9537 61.6091 -178.6733 -58.0391 -60.5486 59.169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,11,15,10,8,7,12,9,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:33OOO1O1NNC3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s5;s6s10;s9;s12s13;s2s11;s1;s16;s8;s8;s5;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.586390 0.000000 6.268892 10.192015 0.000000 6.275546 8.810809 2.199485 0.000000 3.468273 3.678322 6.693301 5.623526 0.000000 5.572244 9.036321 1.254010 1.254231 5.585145 0.000000 2.397295 6.099035 4.718195 4.116825 2.455746 3.714487 0.000000 2.856812 4.801350 6.042744 5.047138 1.463368 4.930126 1.493151 0.000000 1.362500 6.843264 4.936626 4.936787 3.300355 4.209840 1.394929 2.510525 0.000000 3.665944 6.837426 3.567429 2.722645 3.282303 2.438037 1.394913 2.492687 2.416022 0.000000 4.496728 2.401907 8.025862 6.755667 1.454260 6.867482 3.740523 2.400260 4.577096 4.548936 0.000000 4.152216 8.119925 2.302518 2.302428 4.514141 1.420043 2.416061 3.777592 2.789799 1.394858 5.861011 0.000000 2.378810 8.124859 4.116279 4.717927 4.527280 3.714022 2.416066 3.789428 1.394973 2.789678 5.882919 2.415893 0.000000 3.653956 8.692893 2.722122 3.567092 5.023931 2.437504 2.789924 4.283000 2.416173 2.416013 6.427336 1.394844 1.394884 0.000000 5.482376 1.422010 8.890615 7.628361 2.436152 7.770666 4.891719 3.745182 5.621142 5.610722 1.519331 6.833655 6.842209 7.373479 0.000000 1.426129 6.810210 6.917458 7.124616 4.038717 6.343625 3.463337 3.892109 2.378246 4.633731 5.033033 4.960857 2.965648 4.274670 5.681123 0.000000 2.394162 6.258987 8.340426 8.342313 4.273055 7.674229 4.429975 4.371637 3.604384 5.731546 4.873055 6.280427 4.425552 5.728209 5.345784 1.513771 0.000000 2.527841 4.922810 6.787383 5.954680 2.114251 5.740185 2.132146 1.097792 2.661134 3.337222 2.641899 4.501451 4.025974 4.774887 4.046065 3.647747 3.893231 0.000000 3.835553 4.942939 6.105727 4.793254 2.105100 4.915449 2.120059 1.098302 3.346097 2.609636 2.637597 3.978278 4.495911 4.746457 4.053207 4.961782 5.429594 1.747589 0.000000 3.013829 3.920236 6.885349 6.102788 1.020091 5.883906 2.666710 2.043069 3.085894 3.666400 2.034862 4.710069 4.273751 4.959547 2.618187 3.265246 3.425903 2.422765 2.950346 0.000000 4.536402 6.570381 3.932266 2.440144 3.325112 2.685926 2.142361 2.671912 3.393399 1.087786 4.391284 2.168421 3.877283 3.409902 5.430272 5.523065 6.484026 3.637111 2.386581 3.953036 0.000000 5.199181 2.647792 8.087666 6.579578 2.109134 6.871317 4.055776 2.668480 5.107653 4.633183 1.097034 6.010076 6.383031 6.764652 2.146011 5.917476 5.857022 3.005969 2.430700 2.951483 4.239808 0.000000 4.307907 2.619721 8.612058 7.467782 2.113694 7.481404 4.050594 2.650572 4.674514 5.072466 1.097325 6.363586 6.051216 6.777917 2.145364 4.857076 4.456594 2.415551 2.976480 2.421681 5.046565 1.760380 0.000000 2.629753 8.829652 4.763000 5.672351 5.349061 4.580958 3.406280 4.671495 2.163405 3.876154 6.663086 3.394849 1.086586 2.145540 7.562906 2.858681 4.334141 4.742166 5.450617 4.948362 4.963814 7.252948 6.726087 0.000000 4.509726 9.732953 2.455029 3.945226 6.077750 2.698986 3.876385 5.369533 3.386932 3.414434 7.494631 2.176340 2.132723 1.086964 8.393204 4.967829 6.468778 5.835310 5.816431 5.963420 4.329683 7.839838 7.848044 2.433817 0.000000 5.215254 2.041438 9.072059 8.040040 2.705563 8.030382 5.041305 4.061183 5.519140 5.890792 2.170580 7.002395 6.692752 7.353973 1.094978 5.149046 4.672891 4.259121 4.615146 2.450792 5.894313 3.067372 2.512412 7.290224 8.330690 0.000000 6.001794 2.051244 8.605323 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13216 0.85955 0.93141 0.89132 1.18996 1.16839 1.13188 0.33531 0.28422 0.33430 1.13228 0.85956 0.94450 0.89023 1.10118 1.12753 1.23811 0.37501 0.32172 0.43059 1.13266 0.85890 0.98451 0.91873 0.98177 1.30980 1.03218 0.23246 0.40600 0.34808 1.13266 0.85890 0.98485 0.91777 1.34340 0.91698 1.06306 0.43212 0.18861 0.36482 1.15938 0.83090 0.84083 0.75927 0.96695 1.07575 1.00523 0.15992 0.24146 0.22608 1.15952 0.83050 0.89720 0.58478 1.00274 0.98905 0.98121 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0.27014 0.51599 0.23493 0.51063 0.20093 0.52127 0.27479 0.52037 0.26639 0.51958 0.27226 0.52218 0.25877 0.51111 0.26823 0.51149 0.24986 0.51343 0.26892 0.49985 0.16208 3.5908 4.1099 0.3025 5.4659 -135.1481 -91.9222 -100.2299 -11.4601 0.2873 -9.7675 -26.0480 17.1779 8.8702 -11.4601 0.2873 -9.7675 -62.4217 17.3615 0.8455 37.6354 64.5005 34.8079 -11.7190 -7.5832 -1.3620 -14.4670 -6514.0897 -1939.2421 -293.4515 -47.5707 62.7382 -166.2534 -38.9039 2.2884 19.5538 -1139.3266 -870.6574 -396.7577 -102.0289 34.6134 16.5862 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 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,11,15,10,8,7,12,9,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:33OOO1O1NNC3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s5;s6s10;s9;s12s13;s2s11;s1;s16;s8;s8;s5;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264044 0.000000 6.395215 10.648083 0.000000 6.354761 9.397987 2.282611 0.000000 2.975037 3.783650 7.050544 6.089851 0.000000 5.661575 9.504346 1.294586 1.294125 5.954715 0.000000 2.387279 6.255268 4.821177 4.180712 2.490291 3.785186 0.000000 2.797640 4.977278 6.186455 5.148857 1.484241 5.042038 1.520457 0.000000 1.397349 6.829817 5.012117 5.005792 3.137013 4.266644 1.430951 2.563341 0.000000 3.671285 7.184532 3.653975 2.777083 3.553235 2.492435 1.403729 2.550418 2.430847 0.000000 4.193993 2.497669 8.365250 7.163527 1.478722 7.204641 3.825814 2.482594 4.546061 4.792821 0.000000 4.188436 8.436365 2.376278 2.375988 4.745272 1.473534 2.445927 3.849652 2.793123 1.415357 6.085731 0.000000 2.481944 8.146113 4.178884 4.799769 4.456866 3.770853 2.484045 3.874081 1.419133 2.828690 5.905262 2.424230 0.000000 3.747766 8.875081 2.773559 3.648003 5.127822 2.487176 2.862482 4.382793 2.445094 2.465329 6.570187 1.409655 1.406010 0.000000 4.986079 1.470749 9.300076 8.197555 2.472679 8.199812 4.953907 3.826771 5.471931 5.905065 1.540908 7.090306 6.744742 7.468752 0.000000 1.484494 7.254628 7.076786 7.433115 4.320680 6.564734 3.760119 4.278196 2.480926 4.910210 5.445912 5.119727 2.900297 4.305863 6.024311 0.000000 2.417041 6.873546 8.553206 8.740747 4.657303 7.963610 4.789352 4.873232 3.736590 6.086561 5.445136 6.497408 4.394319 5.793702 5.844072 1.525176 0.000000 2.756222 5.219615 6.792325 5.846944 2.170145 5.693475 2.159824 1.118894 2.850500 3.263608 2.811066 4.465199 4.188986 4.851933 4.238982 4.127900 4.532041 0.000000 3.882510 5.073603 6.207731 4.792763 2.105984 4.966592 2.148600 1.105789 3.459227 2.612449 2.674419 4.024537 4.631419 4.861170 4.077303 5.364948 5.970059 1.787914 0.000000 2.314678 4.046822 7.269277 6.611976 1.030330 6.285590 2.705938 2.072453 2.845305 3.951775 2.089258 4.955681 4.144728 5.050992 2.697075 3.489835 3.722272 2.484693 2.967286 0.000000 4.560258 7.121452 3.969127 2.424109 3.791661 2.683338 2.176255 2.777850 3.435189 1.093448 4.798032 2.166426 3.921567 3.442003 5.954411 5.888309 6.965472 3.541395 2.378094 4.424538 0.000000 4.960057 2.796538 8.311982 6.846114 2.106070 7.085100 4.070589 2.692719 5.063900 4.768799 1.110112 6.135474 6.377649 6.839136 2.176483 6.314131 6.442123 3.125882 2.406619 2.982726 4.520843 0.000000 4.294124 2.673980 8.980659 7.815552 2.186689 7.824392 4.260390 2.828514 4.860998 5.346579 1.117895 6.645372 6.273668 7.053333 2.172771 5.450604 5.226362 2.699196 3.101314 2.531411 5.398340 1.789753 0.000000 2.763117 8.739240 4.828279 5.764264 5.192647 4.645518 3.476556 4.753526 2.191487 3.921435 6.616745 3.413247 1.092750 2.160899 7.342131 2.578741 4.095255 4.951861 5.603662 4.699698 5.014234 7.205004 6.916642 0.000000 4.660795 9.913996 2.429786 3.972668 6.190689 2.687525 3.955015 5.475410 3.447802 3.446790 7.642733 2.167445 2.187498 1.092956 8.490945 4.980600 6.502748 5.925252 5.927578 6.073351 4.327548 7.910779 8.136701 2.512888 0.000000 4.643335 2.044003 9.535721 8.671843 2.737833 8.515444 5.125308 4.152044 5.351829 6.222862 2.187671 7.298606 6.583769 7.469721 1.104378 5.460410 5.106392 4.455658 4.653498 2.526548 6.453596 3.098316 2.545214 7.031726 8.457662 0.000000 5.320861 2.147454 8.965775 7.850380 2.715017 7.892933 5.016023 4.088766 5.595542 5.779875 2.180024 6.892640 6.748665 7.331807 1.108862 6.382652 6.395431 4.743226 4.235798 3.033197 5.774063 2.505156 3.093789 7.384989 8.307545 1.794869 0.000000 2.121654 7.572735 6.923456 7.479186 4.670462 6.530363 4.109634 4.801407 2.772622 5.116395 5.880204 5.141773 2.845445 4.191170 6.268192 1.108155 2.189781 4.875199 5.861881 3.809757 6.132532 6.748596 6.054591 2.325537 4.734472 5.656718 6.464940 0.000000 2.120249 8.182702 6.892231 7.432241 5.090109 6.491469 4.071829 4.756632 2.750775 5.074338 6.238625 5.105918 2.835893 4.169684 6.970661 1.108086 2.189396 4.481012 5.788919 4.371639 6.087216 7.029797 6.174373 2.346076 4.720721 6.470873 7.348071 1.804554 0.000000 3.388384 7.795758 9.201159 9.591001 5.735876 8.727859 5.774029 5.958839 4.607184 7.015211 6.510664 7.284759 5.026784 6.428654 6.809757 2.165496 1.104892 5.607740 7.058242 4.777382 7.943125 7.526027 6.273653 4.509127 7.007874 5.992674 7.345554 2.538534 2.531253 0.000000 2.666832 6.776552 8.869112 8.888180 4.688105 8.198479 4.861657 4.736676 3.993106 6.194537 5.305278 6.737549 4.811565 6.165372 5.878807 2.176707 1.103031 4.158937 5.783421 3.873158 6.994520 6.259996 4.881074 4.646498 6.939285 5.229736 6.572912 3.106593 2.536577 1.790699 0.000000 2.680032 6.050079 8.900500 8.938623 4.251617 8.238596 4.907188 4.798829 4.018662 6.241659 4.902102 6.774293 4.822997 6.186266 5.051850 2.179048 1.103363 4.594978 5.873585 3.250470 7.047964 5.964605 4.749640 4.637962 6.952804 4.207488 5.594391 2.532644 3.108161 1.789387 1.790864 0.000000 6.799619 0.990343 10.687431 9.258441 4.081509 9.499154 6.457977 5.133430 7.211342 7.241195 2.725627 8.541947 8.525353 9.126794 2.022537 7.908049 7.641784 5.436505 5.013291 4.555551 7.027879 2.612428 2.995759 9.209901 10.173398 2.877103 2.405978 8.241197 8.793993 8.608272 7.507384 6.875321 0.000000 0.5669087 0.2231424 0.1662372 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7889 LenP2D= 25458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.45D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.562307937041 -837.628960400066 -0.066652463024 -835.381875880151 2.247084519915 -837.732670891649 -2.350795011498 -836.674736504341 1.057934387308 -837.934237055829 -1.259500551488 -837.895693688575 0.038543367254 -837.920567786728 -0.024874098153 -837.981920364015 -0.061352577287 -837.982637312162 -0.000716948147 -837.982741383202 -0.000104071040 -837.982757205445 -0.000015822243 -837.982892788232 -0.000135582786 -837.982890792774 0.000001995458 -837.982893545182 -0.000002752408 -837.982893798232 -0.000000253050 -837.982893879322 -0.000000081091 -837.982893885040 -0.000000005718 -837.982893886090 -0.000000001050 -837.982893886163 -0.000000000073 -837.982893886166 -0.000000000003 -837.982893886 21 8.354916240620e+02 -4.369295582678e+03 1.490460340734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41272487e+00 1.61694458e+00 1.19024195e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 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 1 0.022506612 -0.009198132 0.027683547 0.033028153 0.005392171 0.000597480 -0.044959605 0.023684422 -0.015998046 0.012095242 -0.050535939 0.009738267 -0.009247511 -0.009016069 -0.002885707 0.002506575 0.001830407 0.000490684 0.007458882 -0.012807907 0.006857788 -0.001538937 0.000955623 0.010182981 -0.016692367 0.002876239 -0.004525407 0.004318251 -0.006746201 0.003290597 0.002289018 0.000968007 -0.007371323 0.017469781 0.013254722 0.003149943 -0.013982831 0.002023479 -0.005782042 -0.008267574 0.018040244 -0.004676451 -0.010852639 -0.000900107 -0.004543907 0.008309125 0.020035686 -0.018721561 0.003609209 -0.000488591 0.006531574 0.003165858 0.009121473 0.007723982 0.000438814 -0.006946436 -0.000544487 -0.000646269 0.006536136 -0.008644496 -0.002351491 -0.004013026 -0.001037283 -0.004708558 -0.006456651 0.003143267 0.010030383 0.005748242 0.008369846 0.000606710 0.005381423 -0.000164353 -0.006122708 -0.004095890 -0.000924076 0.003366568 0.004909802 -0.002514918 -0.011536719 -0.001990633 -0.006399935 -0.004586829 -0.004278970 -0.005925388 -0.004868760 0.007650339 -0.003481947 0.001737016 0.003962920 -0.005314463 0.001005429 0.004220719 0.004223772 0.004093507 -0.005419388 -0.001253474 0.002327663 -0.013698116 0.008725537 0.050535939 0.011353615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.013070293323 -838.013083266928 -0.000012973605 -838.013082994779 0.000000272148 -838.013083279290 -0.000000284510 -838.013083367509 -0.000000088220 -838.013083379380 -0.000000011871 -838.013083381330 -0.000000001950 -838.013083381366 -0.000000000036 -838.013083381368 -0.000000000002 -838.013083381 9 8.341487482163e+02 -4.313729498774e+03 1.463746254376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824963 -18.791653 -18.791362 -18.760659 -14.203372 -13.986615 -9.998534 -9.983971 -9.970043 -9.944005 -9.941493 -9.941438 -9.938168 -9.938043 -9.936140 -9.924665 -9.916019 -1.100028 -0.999899 -0.944257 -0.926239 -0.833398 -0.815042 -0.751027 -0.722564 -0.716327 -0.670438 -0.637369 -0.613393 -0.602407 -0.562632 -0.558390 -0.529079 -0.508634 -0.481137 -0.468656 -0.461257 -0.457281 -0.452706 -0.442489 -0.427781 -0.422762 -0.416446 -0.404552 -0.388411 -0.382245 -0.378998 -0.371079 -0.364577 -0.362510 -0.342916 -0.340052 -0.335864 -0.327872 -0.306402 -0.305458 -0.275863 -0.262321 -0.253222 -0.249879 -0.230490 -0.227641 -0.219911 -0.176141 -0.130123 -0.065293 -0.040514 0.021063 0.033664 0.054527 0.060236 0.070048 0.079348 0.086329 0.093895 0.104459 0.110932 0.118050 0.127543 0.135669 0.139507 0.145441 0.148486 0.153382 0.155600 0.156760 0.162390 0.169843 0.173631 0.176279 0.180766 0.193158 0.200986 0.214268 0.216735 0.220031 0.230666 0.243313 0.251326 0.252296 0.264403 0.274577 0.281354 0.287881 0.294547 0.295827 0.309922 0.317838 0.324906 0.326513 0.337946 0.344869 0.354112 0.357060 0.361469 0.368142 0.378699 0.383002 0.390254 0.402462 0.413061 0.425777 0.439142 0.452252 0.465477 0.469791 0.497118 0.515367 0.526612 0.536432 0.546005 0.568751 0.585596 0.589163 0.610767 0.631052 0.641301 0.663856 0.667039 0.677805 0.693578 0.710324 0.727341 0.747538 0.773295 0.792848 0.809241 0.827743 0.832732 0.846961 0.856027 0.865782 0.884310 0.899184 0.915235 0.934773 0.955900 0.962002 0.969007 0.988535 1.010430 1.039054 1.042986 1.048675 1.055971 1.060806 1.078840 1.086040 1.108289 1.128047 1.152062 1.175548 1.205632 1.219975 1.253170 1.269903 1.303455 1.346691 1.379226 1.424144 1.539112 1.549794 1.624726 1.753762 1.782817 22.281207 22.474426 22.500929 22.520890 22.560079 22.595385 22.604402 22.630786 22.637478 22.698310 22.761111 31.353393 31.509654 41.455043 41.471904 41.537846 41.564434 29.115874 29.116906 29.116984 29.119333 22.046911 22.049090 15.955494 15.959436 15.954031 15.959674 15.953577 15.954342 15.953960 15.957791 15.953343 15.958526 15.956247 2.490202 2.528441 2.815848 2.541999 1.714717 1.649095 1.764478 1.625202 1.678634 1.634587 1.989480 1.646969 1.588194 1.464537 1.460763 1.970205 1.377081 2.284982 1.494608 1.627860 1.130468 1.437418 1.383341 2.088837 1.454549 1.292537 1.428751 1.302390 1.458559 1.426057 1.363410 1.282219 1.373642 1.146398 1.559981 1.356114 1.381047 1.550149 1.932878 1.950243 2.106859 1.576426 2.381961 2.582495 1.812931 2.224066 1.661245 2.489241 1.469150 1.944986 1.989323 1.613720 1.773560 1.644415 1.488650 1.685592 1.518564 1.306677 1.438892 1.902627 1.387922 1.553337 1.531226 1.288661 1.704645 1.501632 1.580163 1.323763 1.834191 1.107852 1.805187 1.551411 1.356564 1.691329 1.693785 1.633123 1.792202 1.562851 1.552242 1.336421 1.381171 1.340384 2.202051 1.322940 1.269912 1.600883 2.015090 1.341009 1.347262 1.701257 1.674200 1.620828 1.722947 1.692265 1.926328 1.725456 1.853374 2.004636 2.030865 2.467114 2.008826 2.126818 1.837609 2.395037 2.123736 2.388676 1.837487 2.565145 1.990762 1.875715 1.893779 2.155581 2.061478 2.732395 2.257725 2.446893 3.139821 2.264809 2.217981 2.073199 2.468506 2.408195 2.577201 2.432713 2.377789 2.384648 2.284894 2.605763 2.429692 2.675218 2.343090 2.927554 2.936583 2.936936 2.917122 2.771582 2.923412 2.870033 2.803044 2.966667 2.939049 2.647346 2.695659 2.803806 2.800970 2.605609 2.460494 2.713186 2.646416 2.849560 2.738037 2.725508 2.820643 2.764830 2.777111 2.786204 2.946880 2.731638 2.756085 2.705098 3.169388 3.986570 3.029140 4.161081 4.498575 4.513590 5.368089 5.411285 57.407879 57.404197 57.408556 57.411201 57.407183 57.381329 57.383021 57.398574 57.394523 57.397149 57.385214 80.066645 80.072846 105.852114 105.852595 105.841581 105.838397 8.341487482163D+02 PT5995.900S 2017-07-22T15:00:45.000+02:00 Mulliken 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85935 0.94262 0.91463 1.11907 1.04356 1.26706 0.33227 0.22438 0.44193 1.13237 0.85949 0.94840 0.90557 1.07903 1.06329 1.28874 0.39036 0.28052 0.49399 1.13276 0.85884 0.99014 0.92963 1.00834 1.23907 1.03994 0.26546 0.39883 0.35537 1.13276 0.85883 0.99051 0.92891 1.35646 0.90473 1.02588 0.45151 0.21846 0.34769 1.15938 0.83098 0.83400 0.77004 0.93880 1.05073 1.04762 0.14931 0.23193 0.30341 1.15966 0.83047 0.89369 0.64868 0.98735 0.96323 0.95827 0.14981 0.12778 0.26567 1.17436 0.81388 0.75462 0.39960 0.91849 0.87554 0.80043 -0.12976 -0.17688 0.13834 1.17429 0.81417 0.72772 0.70156 0.83982 0.94560 0.86048 0.06751 0.23570 0.13243 1.17447 0.81381 0.77634 0.35782 0.81107 0.88480 0.82818 0.04108 -0.04430 0.14867 1.17437 0.81394 0.75332 0.58690 0.90155 0.93533 0.78253 0.17952 0.22730 0.22049 1.17435 0.81427 0.73489 0.60920 0.83110 0.90317 0.89392 0.07697 0.19376 0.12344 1.17435 0.81398 0.76436 0.35588 0.82332 0.88650 0.87804 -0.09297 -0.14148 0.13779 1.17430 0.81409 0.74563 0.53793 0.89502 0.92568 0.82281 -0.01115 0.16806 0.24884 1.17438 0.81399 0.75289 0.58855 0.95092 0.88559 0.77664 0.15457 0.10234 0.19178 1.17443 0.81421 0.74383 0.61388 0.76066 0.91863 0.89684 0.07339 0.21502 0.12143 1.17443 0.81419 0.74891 0.61344 0.94139 0.70154 0.93422 0.10446 0.05169 0.16325 1.17421 0.81433 0.72490 0.69440 0.86162 0.92259 0.93817 0.12337 0.20133 0.22567 0.50892 0.28379 0.51620 0.26221 0.50068 0.21892 0.50713 0.20088 0.51566 0.28876 0.51083 0.28456 0.51504 0.22970 0.50642 0.20735 0.51692 0.27775 0.51331 0.27620 0.51411 0.26731 0.51402 0.26621 0.50652 0.27528 0.50780 0.25587 0.50823 0.26155 0.49096 0.17381 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 31 32 33 O O O O N N 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 H -0.277197 -0.441768 -0.218368 -0.215746 -0.316185 0.015380 0.431385 -0.499282 0.208074 -0.575243 -0.355073 0.400228 -0.321209 -0.391652 -0.332325 -0.247510 -0.680601 0.207290 0.221590 0.280398 0.291992 0.195583 0.204603 0.255253 0.286226 0.205337 0.210490 0.218579 0.219777 0.218204 0.236327 0.230213 0.335230 0.00000 1.49551138e+00 2.00274411e+00 3.08108408e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8012 5.0905 0.0783 6.3536 -142.5953 -84.2242 -99.8680 -9.5147 3.7510 -6.7096 -33.6995 24.6716 9.0278 -9.5147 3.7510 -6.7096 -42.2215 30.4478 4.5172 48.4358 69.3506 14.7042 -13.9326 2.0375 -7.2022 -15.9254 -7165.6119 -1915.3785 -311.7305 -19.3404 148.7433 -131.9092 80.0054 54.4664 130.9520 -1195.7795 -943.9335 -410.2008 -16.6762 68.2627 21.8868 0 -838.0130834 8.269E-9 1.503E-5 -25.0547308,18.342768,6.7119628,-7.0739715,2.7887486,-4.9883921 C01 [X(C11H16N2O4)] 1.4955114 2.0027441 0.0308108 @ -0.000000781 0.000057716 -0.000011274 0.000008162 -0.000004309 0.000003335 0.000021946 -0.000020398 0.000018122 -0.000002834 0.000021646 -0.000009903 0.000027661 -0.000000935 -0.000032675 -0.000029669 -0.000010120 0.000018598 0.000010187 -0.000027296 0.000025995 -0.000034915 -0.000009613 0.000014753 -0.000037050 0.000016427 -0.000004185 0.000007793 0.000001515 -0.000004295 0.000003478 -0.000007436 0.000009730 -0.000001262 0.000008198 -0.000004620 0.000034948 0.000005985 -0.000009003 0.000005783 -0.000014276 0.000012485 -0.000014811 0.000000668 -0.000021651 -0.000016958 -0.000059600 0.000001046 -0.000003234 0.000014171 -0.000002270 0.000002639 0.000001041 -0.000005199 -0.000001111 0.000005610 -0.000001390 0.000005401 -0.000000406 0.000016759 0.000002776 0.000004032 0.000007850 0.000002090 0.000013860 -0.000001222 0.000009164 0.000000698 -0.000016293 -0.000009458 0.000003903 0.000017188 -0.000002525 -0.000003634 0.000006997 -0.000007976 -0.000006475 -0.000005895 0.000008394 0.000001356 -0.000001097 0.000003892 0.000007520 0.000002687 0.000003470 -0.000003630 0.000007269 0.000003644 -0.000000293 -0.000002162 0.000004273 0.000001737 -0.000009122 -0.000004361 -0.000003324 -0.000004067 0.000001243 0.000005664 -0.000016491 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,11,15,10,8,7,12,9,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:33OOO1O1NNC3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s5;s6s10;s9;s12s13;s2s11;s1;s16;s8;s8;s5;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000148936 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,16,14,13,11,15,10,8,7,12,9,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:33OOO1O1NNC3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s5;s6s10;s9;s12s13;s2s11;s1;s16;s8;s8;s5;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10826.inp" -scrdir="/scratch/" chk=000148936-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148936 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 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 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 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 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| 0.000112 0.000040 0.096618 0.025019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.217475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.8214085702 202 472 202 64 64 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 33 33 33 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 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,11,15,10,8,7,12,9,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:33OOO1O1NNC3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s5;s6s10;s9;s12s13;s2s11;s1;s16;s8;s8;s5;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264043 0.000000 6.395215 10.648083 0.000000 6.354761 9.397987 2.282611 0.000000 2.975036 3.783650 7.050544 6.089850 0.000000 5.661576 9.504347 1.294586 1.294125 5.954715 0.000000 2.387279 6.255269 4.821177 4.180711 2.490292 3.785186 0.000000 2.797639 4.977278 6.186455 5.148857 1.484241 5.042038 1.520457 0.000000 1.397349 6.829817 5.012116 5.005791 3.137013 4.266644 1.430951 2.563341 0.000000 3.671285 7.184532 3.653974 2.777082 3.553235 2.492435 1.403730 2.550419 2.430847 0.000000 4.193992 2.497669 8.365250 7.163527 1.478722 7.204642 3.825814 2.482594 4.546061 4.792822 0.000000 4.188436 8.436365 2.376278 2.375988 4.745272 1.473534 2.445927 3.849652 2.793122 1.415357 6.085731 0.000000 2.481944 8.146113 4.178884 4.799769 4.456866 3.770853 2.484045 3.874081 1.419134 2.828690 5.905262 2.424230 0.000000 3.747767 8.875082 2.773558 3.648003 5.127822 2.487175 2.862482 4.382794 2.445094 2.465328 6.570187 1.409654 1.406011 0.000000 4.986079 1.470749 9.300076 8.197555 2.472679 8.199812 4.953908 3.826771 5.471931 5.905066 1.540907 7.090305 6.744742 7.468753 0.000000 1.484495 7.254629 7.076786 7.433114 4.320681 6.564734 3.760119 4.278196 2.480927 4.910210 5.445913 5.119727 2.900297 4.305863 6.024311 0.000000 2.417041 6.873546 8.553206 8.740746 4.657303 7.963610 4.789352 4.873231 3.736590 6.086561 5.445136 6.497408 4.394319 5.793702 5.844072 1.525176 0.000000 2.756222 5.219616 6.792325 5.846943 2.170145 5.693475 2.159823 1.118894 2.850499 3.263609 2.811066 4.465199 4.188986 4.851933 4.238982 4.127901 4.532042 0.000000 3.882510 5.073603 6.207731 4.792762 2.105984 4.966592 2.148600 1.105790 3.459226 2.612449 2.674419 4.024537 4.631419 4.861170 4.077304 5.364948 5.970059 1.787914 0.000000 2.314677 4.046822 7.269276 6.611975 1.030330 6.285590 2.705938 2.072453 2.845305 3.951775 2.089258 4.955681 4.144728 5.050992 2.697075 3.489835 3.722271 2.484693 2.967286 0.000000 4.560258 7.121452 3.969127 2.424109 3.791661 2.683339 2.176255 2.777850 3.435188 1.093448 4.798032 2.166426 3.921567 3.442003 5.954411 5.888309 6.965472 3.541394 2.378093 4.424538 0.000000 4.960057 2.796538 8.311983 6.846114 2.106070 7.085101 4.070590 2.692720 5.063900 4.768800 1.110112 6.135475 6.377650 6.839137 2.176483 6.314131 6.442124 3.125883 2.406620 2.982727 4.520843 0.000000 4.294124 2.673980 8.980659 7.815552 2.186689 7.824393 4.260390 2.828514 4.860998 5.346580 1.117895 6.645373 6.273668 7.053334 2.172771 5.450604 5.226362 2.699197 3.101314 2.531411 5.398340 1.789753 0.000000 2.763118 8.739241 4.828278 5.764263 5.192647 4.645518 3.476556 4.753526 2.191488 3.921435 6.616745 3.413246 1.092749 2.160899 7.342130 2.578741 4.095255 4.951861 5.603661 4.699698 5.014234 7.205004 6.916642 0.000000 4.660795 9.913996 2.429785 3.972667 6.190689 2.687525 3.955015 5.475410 3.447802 3.446790 7.642733 2.167445 2.187498 1.092956 8.490945 4.980600 6.502748 5.925252 5.927577 6.073351 4.327548 7.910779 8.136701 2.512888 0.000000 4.643334 2.044003 9.535721 8.671843 2.737834 8.515444 5.125309 4.152044 5.351829 6.222863 2.187671 7.298606 6.583770 7.469721 1.104378 5.460411 5.106392 4.455658 4.653498 2.526548 6.453596 3.098317 2.545213 7.031726 8.457662 0.000000 5.320860 2.147455 8.965774 7.850379 2.715016 7.892932 5.016023 4.088766 5.595542 5.779875 2.180024 6.892640 6.748665 7.331807 1.108862 6.382653 6.395431 4.743226 4.235798 3.033197 5.774062 2.505156 3.093789 7.384989 8.307545 1.794870 0.000000 2.121655 7.572735 6.923456 7.479185 4.670462 6.530363 4.109635 4.801407 2.772623 5.116395 5.880204 5.141773 2.845446 4.191171 6.268192 1.108155 2.189781 4.875200 5.861882 3.809757 6.132533 6.748597 6.054591 2.325538 4.734473 5.656718 6.464940 0.000000 2.120250 8.182702 6.892231 7.432241 5.090110 6.491469 4.071829 4.756632 2.750776 5.074339 6.238626 5.105918 2.835893 4.169684 6.970661 1.108086 2.189396 4.481013 5.788919 4.371639 6.087216 7.029798 6.174374 2.346076 4.720721 6.470873 7.348071 1.804555 0.000000 3.388384 7.795758 9.201158 9.591001 5.735876 8.727859 5.774029 5.958838 4.607184 7.015212 6.510664 7.284759 5.026784 6.428654 6.809757 2.165496 1.104892 5.607741 7.058242 4.777382 7.943125 7.526028 6.273653 4.509127 7.007874 5.992674 7.345554 2.538533 2.531253 0.000000 2.666832 6.776552 8.869112 8.888179 4.688105 8.198479 4.861657 4.736675 3.993106 6.194538 5.305278 6.737549 4.811565 6.165372 5.878806 2.176707 1.103032 4.158937 5.783421 3.873158 6.994520 6.259997 4.881075 4.646498 6.939286 5.229736 6.572911 3.106594 2.536578 1.790700 0.000000 2.680032 6.050079 8.900500 8.938623 4.251617 8.238596 4.907188 4.798828 4.018662 6.241659 4.902102 6.774293 4.822997 6.186267 5.051850 2.179048 1.103363 4.594979 5.873585 3.250470 7.047964 5.964606 4.749641 4.637962 6.952804 4.207488 5.594391 2.532644 3.108161 1.789387 1.790864 0.000000 6.799619 0.990344 10.687431 9.258442 4.081509 9.499155 6.457977 5.133431 7.211342 7.241196 2.725627 8.541948 8.525354 9.126795 2.022538 7.908050 7.641784 5.436506 5.013292 4.555552 7.027879 2.612428 2.995759 9.209902 10.173398 2.877104 2.405979 8.241197 8.793994 8.608273 7.507384 6.875322 0.000000 C11H16N2O4 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 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,11,15,10,8,7,12,9,5,6,2,3,4,1/E:(15,16)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:33OOO1O1NNC3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s5;s6s10;s9;s12s13;s2s11;s1;s16;s8;s8;s5;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669087 0.2231424 0.1662372 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= 9045 NPrTT= 46158 LenC2= 7889 LenP2D= 25458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.45D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.594877413785 -837.661328478314 -0.066451064529 -837.442208129153 0.219120349162 -836.150801156358 1.291406972794 -837.977013746428 -1.826212590070 -837.940732339846 0.036281406582 -837.977869608046 -0.037137268200 -837.997700972042 -0.019831363996 -838.012591343112 -0.014890371070 -838.013088291417 -0.000496948304 -838.013130951921 -0.000042660504 -838.013135337088 -0.000004385168 -838.013039440530 0.000095896559 -838.013039197926 0.000000242603 -838.013039466787 -0.000000268860 -838.013039206737 0.000000260050 -838.013039677828 -0.000000471092 -838.013039695511 -0.000000017682 -838.013039695616 -0.000000000105 -838.013039695621 -0.000000000005 -838.013039695641 -0.000000000020 -838.013039696 21 8.341490147880e+02 -4.313730148393e+03 1.463746685339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 5.58D+02 1.66D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 3.85D+02 4.81D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 1.04D+00 8.87D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 8.31D-04 2.80D-03. 63 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 1.20D-07 4.59D-05. 13 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 8.13D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 2.06D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.968 24.604 175.194 13.397 -13.435 92.745 403.251 48.457 367.408 48.113 -49.823 159.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1967.300S 2017-07-22T15:11:44.000+02:00 -18.82497 -18.79164 -18.79136 -18.76065 -14.20336 -13.98661 -9.99852 -9.98398 -9.97003 -9.94400 -9.94148 -9.94143 -9.93816 -9.93804 -9.93613 -9.92466 -9.91602 -1.10002 -0.99990 -0.94425 -0.92624 -0.83339 -0.81503 -0.75103 -0.72256 -0.71633 -0.67043 -0.63737 -0.61339 -0.60241 -0.56263 -0.55839 -0.52908 -0.50863 -0.48113 -0.46865 -0.46125 -0.45728 -0.45271 -0.44248 -0.42778 -0.42276 -0.41644 -0.40455 -0.38841 -0.38224 -0.37900 -0.37108 -0.36457 -0.36251 -0.34291 -0.34005 -0.33586 -0.32787 -0.30640 -0.30546 -0.27586 -0.26231 -0.25322 -0.24987 -0.23048 -0.22764 -0.21991 -0.17613 -0.13012 -0.06529 -0.04051 0.02106 0.03367 0.05453 0.06024 0.07005 0.07935 0.08634 0.09390 0.10447 0.11094 0.11805 0.12755 0.13568 0.13951 0.14544 0.14849 0.15339 0.15560 0.15678 0.16239 0.16985 0.17365 0.17629 0.18077 0.19316 0.20099 0.21427 0.21674 0.22007 0.23070 0.24332 0.25133 0.25233 0.26442 0.27461 0.28136 0.28788 0.29457 0.29583 0.30993 0.31782 0.32492 0.32652 0.33794 0.34488 0.35419 0.35708 0.36149 0.36817 0.37872 0.38304 0.39027 0.40249 0.41309 0.42577 0.43915 0.45222 0.46549 0.46983 0.49713 0.51535 0.52662 0.53644 0.54602 0.56875 0.58559 0.58916 0.61078 0.63104 0.64131 0.66385 0.66703 0.67782 0.69358 0.71034 0.72734 0.74754 0.77329 0.79285 0.80925 0.82775 0.83274 0.84697 0.85601 0.86578 0.88431 0.89918 0.91524 0.93478 0.95592 0.96200 0.96900 0.98854 1.01046 1.03905 1.04299 1.04868 1.05597 1.06081 1.07886 1.08605 1.10829 1.12805 1.15207 1.17555 1.20562 1.21999 1.25321 1.26988 1.30347 1.34668 1.37926 1.42416 1.53911 1.54980 1.62473 1.75378 1.78281 22.28121 22.47443 22.50093 22.52090 22.56009 22.59539 22.60441 22.63079 22.63748 22.69832 22.76112 31.35340 31.50966 41.45505 41.47191 41.53784 41.56444 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 31 32 33 O O O O N N 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 H -0.277210 -0.441763 -0.218385 -0.215764 -0.316148 0.015344 0.431264 -0.499128 0.208268 -0.575184 -0.355032 0.400415 -0.321234 -0.391899 -0.332414 -0.247614 -0.680564 0.207271 0.221574 0.280373 0.291966 0.195576 0.204607 0.255219 0.286268 0.205350 0.210496 0.218605 0.219788 0.218201 0.236322 0.230209 0.335221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.277210 -0.106542 -0.218385 -0.215764 -0.035775 0.015344 0.431264 -0.070282 0.208268 -0.283218 0.045151 0.400415 -0.066015 -0.105631 0.083433 0.190779 0.004168 0.00000 1.44027180e+00 2.01656403e+00 3.29170970e-01 2.16968113e+02 2.46037335e+01 1.75193660e+02 1.33970397e+01 -1.34350912e+01 9.27454091e+01 -4.5482 -4.0835 0.0007 0.0009 0.0009 6.3068 23.5747 46.8251 48.9776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5519 46.8061 48.9485 52.0574 71.9446 93.3445 113.6996 118.2554 133.2725 140.3167 171.9931 197.2048 224.8307 248.2190 272.8257 295.1439 306.7690 318.8846 357.9668 403.3390 434.0306 466.9527 478.9481 534.6412 549.1589 613.7429 633.6456 693.7820 723.8174 743.3083 746.9785 765.2253 815.0381 815.7063 839.1780 880.9886 915.8575 929.4854 958.0824 971.8582 975.0822 1026.0308 1028.9339 1061.8113 1072.1610 1088.0365 1115.1461 1121.9820 1134.5707 1137.5486 1158.8602 1191.3475 1218.8758 1234.2801 1242.0539 1265.2924 1271.3453 1276.5293 1286.6049 1327.0879 1355.2410 1364.4772 1368.0831 1391.5428 1402.2622 1410.2503 1432.7666 1461.0467 1464.0873 1470.7334 1473.2442 1476.7676 1482.3154 1492.0020 1494.3140 1593.7698 1609.9529 2864.2089 2884.0371 2970.9757 2980.5787 2986.9021 2999.4422 3025.7635 3033.5861 3067.6387 3096.7535 3108.3481 3168.0584 3173.0642 3188.0476 3435.0245 3564.7806 5.7309 4.4666 3.7700 2.6771 5.0781 3.0231 3.7236 1.8556 5.4882 2.8995 3.7307 3.6687 4.9463 1.2233 5.3206 3.6783 1.4157 2.9080 4.0071 4.6917 3.9033 6.7755 3.7811 4.1838 4.6431 5.4455 7.7564 5.1085 1.7792 4.5474 2.8676 4.8573 1.2262 1.1721 1.2497 3.5790 3.1664 1.7303 4.1774 1.4385 1.6033 2.7133 2.6661 2.3036 1.8302 1.7807 2.2401 2.9240 1.4398 2.0504 1.3052 2.3857 5.8721 3.6920 1.4624 1.1396 1.2220 1.2752 1.2090 1.2839 5.9471 1.3195 1.3754 1.4310 1.4364 4.4105 3.5376 1.1887 1.0459 1.1767 1.2085 1.1068 1.2456 1.1509 1.3824 8.3764 6.9743 1.0705 1.0682 1.0556 1.0807 1.0721 1.0365 1.0878 1.1080 1.1029 1.0989 1.1017 1.0881 1.0922 1.0965 1.0737 1.0663 0.0019 0.0058 0.0053 0.0043 0.0155 0.0155 0.0284 0.0153 0.0574 0.0336 0.0650 0.0841 0.1473 0.0444 0.2333 0.1888 0.0785 0.1742 0.3025 0.4497 0.4332 0.8704 0.5110 0.7046 0.8250 1.2085 1.8349 1.4487 0.5492 1.4803 0.9427 1.6758 0.4799 0.4595 0.5185 1.6366 1.5649 0.8808 2.2593 0.8005 0.8982 1.6829 1.6630 1.5302 1.2395 1.2420 1.6413 2.1687 1.0920 1.5632 1.0328 1.9950 5.1400 3.3139 1.3292 1.0750 1.1637 1.2243 1.1791 1.3322 6.4356 1.4474 1.5167 1.6326 1.6641 5.1682 4.2787 1.4951 1.3209 1.4996 1.5455 1.4222 1.6125 1.5094 1.8188 12.5359 10.6506 5.1745 5.2348 5.4899 5.6566 5.6353 5.4942 5.8674 6.0079 6.1149 6.2091 6.2714 6.4346 6.4792 6.5661 7.4640 7.9833 1.4911 0.7962 0.2444 2.4616 0.2935 6.6634 3.0554 0.7455 6.5852 4.3352 1.6724 5.6497 0.0290 1.4395 0.7977 1.1409 98.7529 51.5175 20.6524 1.2809 3.9888 3.8014 7.4253 4.6222 2.7137 10.3097 23.6652 33.9386 33.6607 15.5067 27.5255 12.7436 22.8953 23.0477 8.6392 16.2522 36.0516 17.3725 82.0844 7.2490 2.1159 28.7963 81.7045 11.0792 28.1114 43.8629 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