Gaussian 09 GINC-KIMIK2124 CBGUSER 000064829 EM64L-G09RevD.01 30-May-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 226.12139999999988 0 1 AuxInfo=1/0/N:17,13,11,14,7,8,12,9,10,16,15,6,4,5,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,14.1,16.1/rA:30OOO1OO1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s1s8;s8;s10;s11;s12s13;s2s3s9;s4s5s12;s1;s7;s7;s9;s11;s13;s14;s6;s6;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8617.inp" -scrdir="/scratch/" chk=000064829.chk nprocshared=8 mem=31GB #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 000064829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 17 17 17 10 17 15 29 15 16 30 16 9 24 25 8 9 18 19 10 11 15 20 12 13 21 14 16 14 22 23 26 27 28 1.3643 1.4254 1.3547 0.9809 1.2266 1.3618 0.981 1.2275 1.4415 1.0192 1.0193 1.5097 1.5342 1.096 1.0987 1.3866 1.387 1.5216 1.0967 1.3949 1.3949 1.0859 1.3948 1.4564 1.3947 1.0862 1.0868 1.0944 1.0946 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 16 9 9 24 8 8 8 9 9 18 7 7 10 6 6 6 7 7 15 1 1 8 8 8 13 10 10 14 11 11 14 12 12 13 2 2 3 4 4 5 1 1 1 26 26 27 1 2 4 6 6 6 7 7 7 7 7 7 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 17 17 17 17 17 17 17 29 30 24 25 25 9 18 19 18 19 19 10 11 11 7 15 20 15 20 20 8 12 12 13 21 21 14 16 16 14 22 22 13 23 23 3 9 9 5 12 12 26 27 28 27 28 28 116.948 111.9665 111.8269 110.129 110.0953 106.2156 112.9631 111.6115 107.7955 108.5489 110.0186 105.6472 120.2204 118.6022 121.1774 111.3766 111.0171 106.7576 109.9633 110.5485 107.0459 120.4524 120.1399 119.4077 119.4008 121.5648 119.0295 120.0095 120.9787 119.0117 120.01 119.9764 120.0136 119.9946 121.8201 118.1805 122.1981 114.8313 122.9697 121.8275 111.8875 126.285 110.5247 111.2228 108.1918 109.7345 108.5258 108.5661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 29 29 30 30 24 24 24 25 25 25 9 9 18 18 19 19 8 8 8 18 18 18 19 19 19 7 7 11 11 7 7 10 10 6 6 7 7 20 20 1 1 8 8 8 8 21 21 10 10 16 16 10 10 14 14 11 11 22 22 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 10 10 17 17 17 15 15 16 16 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 8 12 26 27 28 3 9 5 12 7 15 20 7 15 20 10 11 10 11 10 11 6 15 20 6 15 20 6 15 20 1 12 1 12 13 21 13 21 2 3 2 3 2 3 14 16 14 16 14 22 14 22 13 23 13 23 4 5 4 5 12 23 12 23 89.9847 -89.9997 66.8653 -55.2864 -174.4397 0.0878 -179.5864 -0.0053 -179.9911 -57.9681 179.1329 62.7963 -174.7627 62.3384 -53.9983 120.0032 -60.0175 -2.6447 177.3346 -118.2294 61.75 178.1743 -58.3249 59.6595 -57.4856 66.0152 -176.0005 57.6674 -178.8318 -60.8474 -0.0094 179.9751 -179.9882 -0.0036 -179.9825 -0.7909 -0.0034 179.1882 -145.5818 34.7468 90.7076 -88.9638 -29.4229 150.9058 179.9974 -0.0188 0.0128 179.9966 0.0012 -179.9837 -179.211 0.8041 -0.0149 179.1704 -179.9991 -0.8137 150.0007 -29.9844 -30.0154 149.9995 0.0079 -179.2068 179.9928 0.7781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7571 LenP2D= 25214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.86D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00247 0.00371 0.00510 0.01019 0.01261 0.01503 0.01678 0.02015 0.02054 0.02138 0.02160 0.02175 0.02179 0.02218 0.02272 0.02314 0.02911 0.03579 0.04074 0.04771 0.05228 0.05509 0.05786 0.05993 0.06680 0.09423 0.10193 0.10831 0.13969 0.14957 0.15155 0.15843 0.15984 0.16001 0.16005 0.16115 0.16225 0.16448 0.16502 0.18151 0.20945 0.21803 0.22076 0.22517 0.23824 0.24541 0.24796 0.24933 0.25236 0.25802 0.26919 0.28328 0.30371 0.31521 0.33557 0.33819 0.34235 0.34285 0.34302 0.34439 0.34765 0.35236 0.35241 0.35272 0.36927 0.38789 0.39404 0.41018 0.43647 0.44409 0.45091 0.45786 0.46329 0.47005 0.47774 0.48493 0.50880 0.51294 0.52955 0.53558 0.73806 0.89582 0.92604 RFO step: Lambda=-1.05999038D-07. 1 2 0.00093234 0.00000073 0.00000058 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.63523 2.78933 2.63785 1.88184 2.36446 2.66538 1.87992 2.37916 2.78119 1.93967 1.94326 2.86747 2.96603 2.08884 2.08589 2.70213 2.66575 2.90849 2.08555 2.70692 2.67533 2.07259 2.69710 2.79978 2.64939 2.06807 2.06511 2.07916 2.09069 2.08094 2.12727 1.91747 1.88317 1.97539 1.95278 1.92914 2.00857 1.92892 1.92032 1.88432 1.82585 1.89018 2.11138 2.10078 2.07083 1.90092 1.95941 1.90433 1.92018 1.88874 1.88893 1.98436 2.19705 2.10176 2.12244 2.06921 2.09123 2.07182 2.14654 2.05611 2.08441 2.10043 2.09823 2.11177 2.06099 2.10989 2.14688 1.94958 2.18669 2.09414 1.96083 2.22667 1.92080 1.93078 1.82806 1.91703 1.94154 1.92424 2.48386 -0.66315 1.63613 -0.48549 -2.55859 0.14737 -3.00321 -0.03405 3.05245 -2.84539 1.30686 -0.78705 1.24435 -0.88659 -2.98049 1.50810 -1.65526 -0.63168 2.48815 -2.71829 0.40154 2.92511 -1.20357 0.85695 -1.19458 0.95993 3.02045 0.81589 2.97040 -1.25227 0.03507 -3.10143 -3.08512 0.06156 -3.11664 -0.00172 0.00369 3.11861 -2.57985 0.55252 1.58339 -1.56743 -0.47701 2.65535 3.05651 -0.22975 -0.09083 2.90609 -0.03836 3.11910 3.13023 0.00451 0.05606 -3.12031 -2.94840 0.15842 2.88062 -0.32120 -0.40441 2.67696 0.00759 -3.09825 3.13334 0.02750 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00006 0.00001 0.00000 0.00007 -0.00002 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00005 -0.00003 0.00004 0.00000 -0.00004 -0.00001 0.00034 -0.00005 0.00001 0.00012 -0.00025 0.00003 -0.00003 0.00008 -0.00001 -0.00011 -0.00006 -0.00007 0.00005 -0.00001 0.00004 -0.00011 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00031 -0.00016 -0.00005 -0.00010 -0.00021 -0.00027 -0.00006 0.00002 0.00004 0.00012 0.00000 -0.00013 0.00006 -0.00002 -0.00004 0.00007 -0.00020 -0.00025 0.00009 0.00015 0.00015 -0.00009 0.00007 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00010 0.00003 -0.00014 -0.00001 0.00004 -0.00009 -0.00006 0.00003 0.00008 0.00065 0.00130 -0.00010 -0.00004 -0.00012 -0.00001 -0.00015 0.00001 -0.00007 0.00049 0.00046 0.00057 0.00109 0.00106 0.00117 -0.00037 -0.00053 -0.00049 -0.00065 -0.00037 -0.00053 -0.00007 -0.00022 0.00011 0.00000 -0.00014 0.00018 -0.00009 -0.00023 0.00009 0.00053 -0.00009 0.00068 0.00007 0.00013 0.00018 -0.00002 0.00002 0.00079 0.00064 0.00077 0.00062 0.00045 0.00030 -0.00083 -0.00055 -0.00013 0.00014 0.00004 -0.00004 0.00000 -0.00008 0.00015 0.00017 -0.00011 -0.00009 -0.00044 -0.00051 -0.00017 -0.00024 -0.00011 -0.00013 -0.00002 -0.00004 -0.00008 -0.00008 0.00004 0.00006 -0.00004 0.00009 0.00005 0.00001 0.00009 0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00001 0.00007 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00001 0.00007 0.00010 0.00001 -0.00006 0.00016 0.00010 0.00004 0.00002 -0.00011 0.00001 0.00007 -0.00003 0.00005 -0.00002 -0.00003 0.00012 -0.00004 -0.00012 0.00008 -0.00011 0.00008 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00006 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00015 -0.00012 -0.00010 0.00000 0.00011 0.00008 -0.00001 -0.00004 -0.00002 0.00005 -0.00005 0.00047 0.00071 -0.00099 -0.00101 -0.00092 0.00007 0.00009 -0.00018 0.00009 -0.00003 -0.00018 -0.00017 -0.00026 -0.00041 -0.00040 0.00000 0.00008 -0.00007 0.00002 0.00004 0.00012 -0.00031 -0.00024 -0.00016 -0.00025 -0.00017 -0.00010 -0.00025 -0.00017 -0.00010 0.00034 0.00011 0.00025 0.00003 -0.00011 -0.00010 -0.00002 -0.00002 0.00013 0.00015 -0.00005 -0.00003 0.00000 0.00002 -0.00026 -0.00035 0.00000 -0.00010 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00009 0.00006 0.00000 -0.00134 -0.00105 -0.00144 -0.00114 0.00005 0.00010 0.00003 0.00008 -0.00012 -0.00010 0.00009 0.00003 -0.00001 0.00009 0.00001 0.00000 0.00043 -0.00003 0.00001 0.00015 -0.00031 0.00003 0.00000 0.00013 -0.00002 -0.00016 -0.00007 -0.00005 0.00008 -0.00001 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00038 -0.00006 -0.00004 -0.00015 -0.00005 -0.00016 -0.00002 0.00003 -0.00007 0.00013 0.00008 -0.00016 0.00010 -0.00004 -0.00007 0.00019 -0.00024 -0.00037 0.00017 0.00004 0.00023 -0.00011 0.00008 0.00003 0.00003 0.00003 -0.00006 0.00001 -0.00004 0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00011 -0.00010 0.00001 0.00003 -0.00003 0.00007 0.00003 -0.00013 -0.00008 0.00007 0.00003 0.00112 0.00202 -0.00109 -0.00106 -0.00104 0.00006 -0.00006 -0.00017 0.00003 0.00045 0.00027 0.00039 0.00083 0.00065 0.00077 -0.00037 -0.00044 -0.00056 -0.00063 -0.00033 -0.00041 -0.00038 -0.00045 -0.00006 -0.00024 -0.00032 0.00008 -0.00033 -0.00040 -0.00001 0.00087 0.00003 0.00094 0.00010 0.00003 0.00007 -0.00004 0.00000 0.00091 0.00079 0.00072 0.00060 0.00045 0.00032 -0.00108 -0.00090 -0.00014 0.00005 0.00002 -0.00004 -0.00002 -0.00008 0.00011 0.00008 -0.00005 -0.00009 -0.00178 -0.00156 -0.00160 -0.00138 -0.00006 -0.00002 0.00000 0.00004 2.63511 2.78923 2.63794 1.88187 2.36445 2.66547 1.87993 2.37917 2.78162 1.93964 1.94327 2.86762 2.96572 2.08886 2.08589 2.70226 2.66573 2.90833 2.08548 2.70687 2.67541 2.07259 2.69714 2.79974 2.64935 2.06807 2.06511 2.07921 2.09071 2.08092 2.12764 1.91741 1.88313 1.97524 1.95274 1.92898 2.00856 1.92895 1.92024 1.88445 1.82592 1.89002 2.11148 2.10074 2.07076 1.90110 1.95916 1.90396 1.92035 1.88878 1.88916 1.98426 2.19713 2.10179 2.12247 2.06924 2.09117 2.07183 2.14651 2.05617 2.08442 2.10041 2.09825 2.11176 2.06099 2.10990 2.14687 1.94969 2.18658 2.09415 1.96086 2.22665 1.92087 1.93081 1.82793 1.91695 1.94161 1.92427 2.48498 -0.66113 1.63504 -0.48655 -2.55963 0.14743 -3.00327 -0.03422 3.05248 -2.84494 1.30713 -0.78665 1.24518 -0.88594 -2.97972 1.50773 -1.65570 -0.63224 2.48752 -2.71862 0.40113 2.92473 -1.20402 0.85689 -1.19482 0.95961 3.02052 0.81556 2.96999 -1.25228 0.03594 -3.10140 -3.08418 0.06166 -3.11661 -0.00165 0.00365 3.11861 -2.57894 0.55330 1.58411 -1.56683 -0.47657 2.65567 3.05542 -0.23065 -0.09097 2.90614 -0.03833 3.11906 3.13021 0.00442 0.05617 -3.12023 -2.94845 0.15833 2.87884 -0.32276 -0.40601 2.67557 0.00753 -3.09827 3.13334 0.02754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.003338 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.077214e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 17 17 17 10 17 15 29 15 16 30 16 9 24 25 8 9 18 19 10 11 15 20 12 13 21 14 16 14 22 23 26 27 28 1.3945 1.476 1.3959 0.9958 1.2512 1.4105 0.9948 1.259 1.4717 1.0264 1.0283 1.5174 1.5696 1.1054 1.1038 1.4299 1.4107 1.5391 1.1036 1.4324 1.4157 1.0968 1.4272 1.4816 1.402 1.0944 1.0928 1.1002 1.1063 1.1012 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 15 16 9 9 24 8 8 8 9 9 18 7 7 10 6 6 6 7 7 15 1 1 8 8 8 13 10 10 14 11 11 14 12 12 13 2 2 3 4 4 5 1 1 1 26 26 27 1 2 4 6 6 6 7 7 7 7 7 7 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 17 17 17 17 17 17 17 29 30 24 25 25 9 18 19 18 19 19 10 11 11 7 15 20 15 20 20 8 12 12 13 21 21 14 16 16 14 22 22 13 23 23 3 9 9 5 12 12 26 27 28 27 28 28 121.8834 109.8627 107.8978 113.1817 111.8862 110.5317 115.0827 110.5189 110.0261 107.9638 104.6133 108.2995 120.9729 120.3657 118.65 108.9145 112.2656 109.1103 110.0182 108.217 108.2279 113.6957 125.8818 120.4218 121.6069 118.5569 119.8186 118.7065 122.9879 117.8067 119.4282 120.3457 120.2198 120.9956 118.0862 120.8877 123.0071 111.7027 125.2879 119.9855 112.3475 127.579 110.0537 110.6257 104.7401 109.8375 111.2418 110.2509 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 10 10 10 29 29 30 30 24 24 24 25 25 25 9 9 18 18 19 19 8 8 8 18 18 18 19 19 19 7 7 11 11 7 7 10 10 6 6 7 7 20 20 1 1 8 8 8 8 21 21 10 10 16 16 10 10 14 14 11 11 22 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 10 10 17 17 17 15 15 16 16 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 8 12 26 27 28 3 9 5 12 7 15 20 7 15 20 10 11 10 11 10 11 6 15 20 6 15 20 6 15 20 1 12 1 12 13 21 13 21 2 3 2 3 2 3 14 16 14 16 14 22 14 22 13 23 13 23 4 5 4 5 12 23 12 142.3148 -37.9956 93.7434 -27.8166 -146.5967 8.4436 -172.071 -1.9507 174.8924 -163.0289 74.8773 -45.0945 71.2959 -50.7979 -170.7697 86.4077 -94.8391 -36.1926 142.5606 -155.7465 23.0066 167.5964 -68.9595 49.0996 -68.4444 54.9997 173.0588 46.747 170.1911 -71.7498 2.0096 -177.6988 -176.7645 3.5271 -178.5704 -0.0984 0.2114 178.6834 -147.8144 31.657 90.7215 -89.8071 -27.3309 152.1405 175.1251 -13.1637 -5.2045 166.5068 -2.1978 178.7113 179.3491 0.2582 3.2118 -178.7808 -168.9308 9.0766 165.0475 -18.4031 -23.1711 153.3783 0.435 -177.5165 179.5271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12139999999988 AuxInfo=1/0/N:17,13,11,14,7,8,12,9,10,16,15,6,4,5,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,14.1,16.1/rA:30OOO1OO1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s1s8;s8;s10;s11;s12s13;s2s3s9;s4s5s12;s1;s7;s7;s9;s11;s13;s14;s6;s6;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.248831 0.000000 4.039511 2.260609 0.000000 4.078771 6.476112 7.376339 0.000000 2.760901 5.630891 5.940603 2.263693 0.000000 4.883344 3.584743 2.813694 8.370381 7.411269 0.000000 2.840852 3.235608 3.231803 6.045862 5.346397 2.458490 0.000000 2.387778 3.105456 3.848671 4.692786 4.325806 3.805222 1.509708 0.000000 3.954738 2.425168 2.418880 7.094237 6.282456 1.441526 1.534242 2.537802 0.000000 1.364260 3.685585 4.199645 3.583058 2.962103 4.805190 2.511831 1.386629 3.605387 0.000000 3.660653 3.292851 4.676332 4.908068 5.077908 4.399369 2.491517 1.386953 3.073182 2.416114 0.000000 2.391264 4.330486 5.259507 2.335466 2.396580 6.066877 3.790266 2.401687 4.764318 1.394934 2.789727 0.000000 4.154007 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4.051210 3.839405 3.289216 4.144218 4.086803 4.645624 4.594374 4.852628 1.947140 5.511585 5.944076 4.384674 5.046660 3.441842 4.377264 5.181436 5.575177 5.192205 4.336269 6.599980 6.214227 6.353978 0.000000 4.643382 7.232583 8.006712 0.981023 2.377574 9.158136 6.859297 5.564326 7.913353 4.365558 5.863050 3.204336 5.057965 3.678423 7.618848 1.952037 4.904695 6.839615 7.365473 8.219931 6.921461 5.686575 3.336574 9.511177 9.897639 4.118652 5.635531 5.544752 7.279239 0.000000 0.8025536 0.3068074 0.2800499 -13.98285 -10.03031 -10.02822 -9.96694 -9.94929 -9.94190 -9.92207 -9.91819 -9.91356 -9.91322 -9.90887 -9.90876 -1.03307 -1.03147 -0.98401 -0.94154 -0.94061 -0.83856 -0.80400 -0.73700 -0.70635 -0.68014 -0.64357 -0.61933 -0.61088 -0.56662 -0.54138 -0.53638 -0.48840 -0.47340 -0.45777 -0.44854 -0.44203 -0.42999 -0.42296 -0.41376 -0.40739 -0.40067 -0.39687 -0.39324 -0.39076 -0.37181 -0.36410 -0.35001 -0.33980 -0.33341 -0.32425 -0.31945 -0.31512 -0.29175 -0.27525 -0.27398 -0.24182 -0.23116 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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 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 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 O 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 1.13215 0.85957 0.93053 0.89496 1.35059 1.01284 1.12554 0.45056 0.18062 0.30949 1.13227 0.85944 0.95078 0.86541 1.23085 1.20769 1.04231 0.46095 0.41238 0.23377 1.13250 0.85917 0.97789 0.83748 1.04698 1.07969 1.26400 0.36019 0.24202 0.39207 1.13228 0.85946 0.94938 0.87106 0.99906 1.22358 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1.17430 0.81430 0.74855 0.67178 0.95583 0.92707 0.77889 0.18175 0.18155 0.09777 0.51024 0.20716 0.51516 0.26877 0.52300 0.24505 0.52099 0.23821 0.52029 0.24433 0.51572 0.21542 0.50969 0.22932 0.50952 0.22408 0.51881 0.25778 0.52029 0.26601 0.51594 0.23564 0.47579 0.13923 0.47759 0.14064 0.3097 4.4466 -2.9392 5.3392 -85.3619 -102.1902 -90.7279 -11.5957 4.7614 8.5636 7.3981 -9.4302 2.0321 -11.5957 4.7614 8.5636 50.9539 20.5676 29.1079 20.6174 44.7996 -6.5432 -14.2369 3.4828 -19.4332 12.0143 -2720.8230 -1016.0629 -578.8082 -231.2429 142.2534 20.3436 11.0267 -34.0144 14.3516 -859.4671 -655.5054 -313.3352 27.6687 -11.1600 -22.5000 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 0 226.12139999999988 AuxInfo=1/0/N:17,13,11,14,7,8,12,9,10,16,15,6,4,5,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,14.1,16.1/rA:30OOO1OO1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s1s8;s8;s10;s11;s12s13;s2s3s9;s4s5s12;s1;s7;s7;s9;s11;s13;s14;s6;s6;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040927 0.000000 3.251007 2.327426 0.000000 4.407307 5.855586 7.267520 0.000000 3.034336 4.336682 5.461554 2.312888 0.000000 4.586385 3.654387 2.912036 8.424037 7.241221 0.000000 2.771707 3.259836 3.323150 6.269717 5.461357 2.475304 0.000000 2.364736 3.262854 4.108372 4.883574 4.434242 3.847103 1.517402 0.000000 3.431940 2.430285 2.481805 7.009420 5.884290 1.471744 1.569557 2.604862 0.000000 1.394503 3.180588 4.099065 3.741872 3.056262 4.764784 2.565226 1.429907 3.438612 0.000000 3.664797 4.189087 5.367991 5.012642 5.147308 4.635197 2.540985 1.410655 3.490028 2.443115 0.000000 2.517557 4.024475 5.337058 2.402827 2.460749 6.086841 3.879555 2.484114 4.696940 1.432438 2.832611 0.000000 4.226832 4.906558 6.384945 4.134046 4.850380 5.990357 3.853394 2.467293 4.748480 2.838627 1.415725 2.462425 0.000000 3.778662 4.826889 6.362891 2.733041 3.652360 6.594013 4.361605 2.844326 5.228814 2.460261 2.433168 1.427244 1.401998 0.000000 2.927040 1.395890 1.251218 6.633259 5.082764 2.500285 2.546810 3.171560 1.539105 3.365123 4.303335 4.564063 5.320650 5.417142 0.000000 3.070562 4.561781 5.864680 1.410457 1.258998 7.163712 5.114486 3.850336 5.761700 2.560848 4.298532 1.481579 3.784280 2.490975 5.277590 0.000000 1.476049 4.289800 4.180609 4.313172 2.847613 5.845768 4.084953 3.665868 4.825095 2.509537 4.858199 3.115714 5.194432 4.475817 4.184064 3.122651 0.000000 2.454015 3.649668 3.088163 6.428331 5.429900 2.769239 1.105365 2.167988 2.180711 2.738551 3.377538 4.142742 4.572658 4.865967 2.719031 5.218976 3.517756 0.000000 3.798158 4.200554 4.203541 7.015118 6.442125 2.539184 1.103806 2.160565 2.134499 3.438126 2.652836 4.625004 4.051675 4.842168 3.451999 5.969943 5.031728 1.790645 0.000000 4.039856 2.475437 3.291204 7.017100 6.092664 2.108919 2.182779 2.764708 1.103624 3.718747 3.250009 4.756109 4.424876 5.044840 2.156261 5.867124 5.502233 3.078986 2.519515 0.000000 4.524420 4.724633 5.761263 6.077816 6.221022 4.440609 2.724069 2.161489 3.552579 3.433193 1.096769 3.929359 2.179766 3.426737 4.677375 5.393321 5.769333 3.670854 2.403909 3.186832 0.000000 5.320015 5.818356 7.372570 4.756502 5.775832 6.728338 4.723573 3.454986 5.568405 3.932867 2.183443 3.453866 1.094374 2.169734 6.262129 4.653708 6.263663 5.507343 4.737020 5.113502 2.514009 0.000000 4.671917 5.680560 7.326055 2.321521 3.877373 7.664657 5.454173 3.936825 6.282258 3.441769 3.432004 2.167920 2.175519 1.092811 6.395430 2.661517 5.173854 5.938513 5.917621 6.043063 4.341031 2.513965 0.000000 5.369495 3.880387 3.247928 9.083692 7.838853 1.026428 3.385429 4.634570 2.099739 5.532156 5.317677 6.791543 6.631169 7.258636 2.874774 7.819625 6.652525 3.760779 3.430758 2.364991 5.060890 7.311623 8.300065 0.000000 4.536292 4.018101 2.644045 8.675563 7.341032 1.028331 2.791823 4.245954 2.086099 4.983529 5.221121 6.381322 6.567464 7.048700 2.676975 7.367149 5.618666 2.664318 2.958514 2.979038 5.129309 7.380346 8.129368 1.688611 0.000000 2.122031 4.362022 4.462910 4.043322 2.190892 6.498334 4.885942 4.360552 5.404973 3.055757 5.495249 3.344227 5.670935 4.761440 4.516221 2.874678 1.100245 4.423161 5.899882 5.994899 6.469505 6.728163 5.312265 7.208161 6.300586 0.000000 2.133827 5.103596 5.155344 3.918323 3.048195 6.476547 4.435297 3.804738 5.440675 2.660379 4.795534 2.954269 4.948874 4.167872 5.033428 2.985261 1.106345 3.908677 5.246802 6.056297 5.730874 5.954304 4.768380 7.348637 6.294272 1.805740 0.000000 2.053887 4.675689 3.978573 5.402187 3.866774 5.706202 4.238976 4.197080 4.923207 3.294794 5.489594 4.128340 6.018171 5.446108 4.267573 4.222788 1.101185 3.432470 5.134435 5.764886 6.285405 7.088856 6.204109 6.529575 5.292207 1.816883 1.811074 0.000000 3.149427 0.995827 2.422859 5.776696 3.973631 4.421669 4.034784 3.960768 3.298595 3.544956 4.959264 4.250608 5.533834 5.223172 1.970984 4.464998 4.136383 4.231044 5.045153 3.458529 5.600509 6.480657 5.982931 4.623331 4.625405 3.978221 5.048810 4.513349 0.000000 4.959673 6.311847 7.695995 0.994811 2.350065 9.111576 7.050977 5.723786 7.694316 4.494471 5.943620 3.248729 5.095490 3.695720 7.155850 1.959965 4.682489 7.149937 7.859991 7.724916 7.016708 5.705182 3.238266 9.739021 9.321170 4.195406 4.359979 5.743069 6.086144 0.000000 0.7548347 0.3376612 0.2715951 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7581 LenP2D= 25223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.34D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -856.365796366066 -856.483986267983 -0.118189901917 -856.557444632309 -0.073458364326 -855.963114269998 0.594330362311 -856.709501456434 -0.746387186436 -856.753262242640 -0.043760786206 -856.756291817700 -0.003029575060 -856.756579962318 -0.000288144618 -856.756629645234 -0.000049682916 -856.756634314803 -0.000004669569 -856.756594827005 0.000039487797 -856.756595056731 -0.000000229726 -856.756595016150 0.000000040582 -856.756595092134 -0.000000075984 -856.756595094657 -0.000000002523 -856.756595094799 -0.000000000142 -856.756595094860 -0.000000000061 -856.756595094850 0.000000000010 -856.756595095 18 8.541583423230e+02 -4.514261632420e+03 1.549567803661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21846408e-01 1.74941568e+00 -1.15636800e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 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 -0.016274212 -0.020043722 0.018993132 0.010197028 0.034642466 -0.000456705 -0.009166135 -0.032869774 0.017583706 0.023689289 0.025897628 -0.010992246 0.002741010 -0.038457422 0.018311770 -0.017393903 -0.012471139 -0.007564083 0.004632276 -0.004926102 -0.005072429 -0.030931469 -0.009131280 -0.012076967 0.006452700 0.021122713 0.005045262 0.005936235 0.006166718 0.001069300 0.006035639 0.014438521 0.000615249 0.012028362 0.007296947 0.002543738 0.000474185 0.011990696 0.000273024 0.001831375 0.017081533 0.001675263 -0.007965599 -0.009599132 -0.019535784 -0.009551799 0.003287606 -0.001929089 0.005469560 -0.010564338 -0.011653854 -0.000798228 -0.004455610 0.004136790 -0.006647751 0.003670032 -0.005784990 0.013100978 0.014939021 0.003013435 -0.006474553 0.001180468 -0.001928189 0.000939436 0.006076003 0.000390804 0.006276577 -0.002902263 0.001079019 0.001866247 -0.003475893 -0.011652239 -0.009151311 -0.005255705 0.008461888 0.008893173 0.000687391 -0.003588648 -0.003424591 0.003463052 -0.009088559 -0.001540855 -0.003993727 0.003434711 0.002120188 -0.006459563 0.009590738 0.006636150 -0.007335124 0.005105952 0.038457422 0.011852848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.795104132595 -856.795149595459 -0.000045462864 -856.795148835179 0.000000760280 -856.795150014621 -0.000001179442 -856.795150090095 -0.000000075474 -856.795150115813 -0.000000025718 -856.795150118811 -0.000000002998 -856.795150118886 -0.000000000075 -856.795150118904 -0.000000000018 -856.795150119 9 8.528653441019e+02 -4.500291482335e+03 1.543441110819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 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 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 -18.811510 -18.803904 -18.797761 -18.768585 -18.759474 -13.981028 -10.043167 -10.027012 -9.983053 -9.950193 -9.945481 -9.935601 -9.924827 -9.919557 -9.919436 -9.912987 -9.907088 -1.018027 -1.008825 -0.973148 -0.935298 -0.929693 -0.816864 -0.792209 -0.727160 -0.700580 -0.672157 -0.640476 -0.608497 -0.601063 -0.555401 -0.532144 -0.523916 -0.482566 -0.469525 -0.460364 -0.440527 -0.430639 -0.424784 -0.419888 -0.416670 -0.409610 -0.396723 -0.394039 -0.385315 -0.381196 -0.366711 -0.350343 -0.343728 -0.341216 -0.331430 -0.324933 -0.318768 -0.313283 -0.294334 -0.279803 -0.269666 -0.259119 -0.239516 -0.234962 -0.228891 -0.207705 -0.189505 -0.090111 -0.048639 -0.040232 -0.008804 0.031454 0.038092 0.051247 0.066316 0.089625 0.095699 0.106396 0.117425 0.118608 0.130599 0.131534 0.145902 0.151368 0.158099 0.161904 0.168498 0.178071 0.182738 0.189753 0.199138 0.203703 0.208915 0.216786 0.222297 0.239576 0.250234 0.258549 0.265014 0.278384 0.285139 0.286936 0.300477 0.311433 0.320259 0.332736 0.344003 0.347895 0.352519 0.364946 0.367852 0.379258 0.381034 0.384550 0.400982 0.412347 0.415238 0.421114 0.429101 0.442771 0.450085 0.451220 0.472351 0.478586 0.493507 0.507481 0.516236 0.532302 0.537423 0.549366 0.578034 0.590605 0.592424 0.607537 0.609134 0.628572 0.646857 0.667434 0.679798 0.704800 0.724318 0.736554 0.746172 0.756548 0.790646 0.795233 0.808308 0.821068 0.830819 0.845086 0.866272 0.890241 0.895671 0.906931 0.911057 0.940004 0.957374 0.968930 0.979970 0.993708 0.998571 1.031632 1.035566 1.059136 1.073012 1.101480 1.112989 1.130286 1.147715 1.163105 1.187991 1.204268 1.229760 1.268455 1.293577 1.366089 1.445923 1.497941 1.566705 1.688078 1.714509 1.724082 1.823332 22.277045 22.416172 22.484693 22.521158 22.558200 22.599144 22.607389 22.661257 22.689451 22.698964 22.776688 31.474494 41.450634 41.484332 41.544335 41.549864 41.576860 29.116241 29.115810 29.116224 29.117026 29.116998 22.049222 15.956800 15.957114 15.955361 15.958961 15.958292 15.953399 15.954161 15.954585 15.954364 15.955274 15.956023 2.493035 2.511719 2.541012 2.856448 2.845812 1.766533 1.572334 1.584443 1.684018 1.669461 1.686853 1.633071 1.748298 1.652485 1.724495 1.697117 1.406057 1.358614 1.700485 1.412078 1.584916 1.797337 1.339560 1.667929 1.912957 1.581866 1.618804 1.548521 1.441394 1.693356 1.538261 1.806461 1.545730 1.899305 1.570899 1.501176 1.590071 1.636608 2.329864 2.322343 2.101971 1.847651 2.004653 2.376057 1.721612 1.763146 1.906381 1.997418 1.877632 1.917845 1.863993 1.595162 1.731091 1.329135 1.707643 1.460330 1.388373 1.458458 1.183465 1.565373 1.697254 1.552027 1.920132 1.406854 2.075036 1.614654 1.364651 1.428967 1.689024 1.645661 1.691284 1.821436 1.567178 1.439250 1.419718 1.228576 1.582981 1.931386 1.734431 1.503798 1.826664 1.759816 1.651773 1.976084 1.774008 1.610705 1.917908 1.745682 1.725052 1.841167 1.970054 1.614748 2.461215 2.042095 2.434189 1.703596 1.976515 2.141193 1.873469 1.936450 2.228768 1.795185 2.247761 2.728898 2.434873 1.999935 1.920058 2.341760 2.239628 2.089664 2.591108 2.319547 2.510606 2.648677 2.906059 2.460625 2.131295 2.192625 2.306451 2.570395 2.622413 2.580630 2.475286 2.443599 2.586027 2.934688 2.848294 2.676208 2.713429 2.738454 2.932111 2.915687 2.986277 2.798699 2.949357 2.888140 2.980934 2.903492 2.976468 2.802310 2.877784 2.893880 2.695364 2.629001 2.960056 2.728395 2.854141 2.774039 2.629676 2.891702 3.007529 2.918359 3.007072 2.857255 3.257442 2.938833 3.223856 4.823564 4.958490 5.170430 5.234129 5.482450 57.411927 57.404528 57.401294 57.392259 57.408637 57.406974 57.396014 57.391424 57.392863 57.399188 57.383553 80.073391 105.854577 105.852063 105.841716 105.841142 105.840048 8.528653441019D+02 PT5976.400S 2017-05-30T09:21:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N C C C C C C C C C C C H H H H H H H H H 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5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 O 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 1.13227 0.85943 0.93614 0.91468 1.19073 0.96375 1.28696 0.38266 0.15417 0.47142 1.13237 0.85935 0.95358 0.89330 1.16462 1.18137 1.09924 0.39638 0.40662 0.32845 1.13253 0.85915 0.97692 0.84700 1.10967 1.06308 1.20400 0.38642 0.21948 0.43440 1.13237 0.85938 0.95240 0.89613 1.01074 1.21946 1.21357 0.25154 0.45340 0.44872 1.13253 0.85917 0.97278 0.86519 1.28547 1.04235 1.05011 0.45929 0.26330 0.33648 1.15933 0.83112 0.83634 0.77613 0.90078 1.07027 1.10054 0.16634 0.31329 0.39321 1.17427 0.81410 0.72252 0.69932 0.85682 0.95186 0.86605 0.07231 0.24997 0.15455 1.17437 0.81389 0.75327 0.40870 0.89111 0.91095 0.79023 -0.12702 -0.16180 0.16094 1.17437 0.81410 0.73453 0.57981 0.80783 0.91107 0.87094 0.02572 0.17840 0.12387 1.17446 0.81368 0.76892 0.40245 0.92440 0.77540 0.81811 0.04282 -0.00080 0.18131 1.17442 0.81399 0.75581 0.56311 0.91906 0.91416 0.76949 0.15792 0.09647 0.23863 1.17426 0.81394 0.74578 0.43935 0.88550 0.90631 0.84377 -0.06206 -0.08475 0.18590 1.17437 0.81415 0.75141 0.52345 0.89759 0.93283 0.78982 -0.00218 0.14985 0.21213 1.17441 0.81398 0.75553 0.57806 0.94044 0.89695 0.76543 0.14932 0.03854 0.21119 1.17474 0.81385 0.81392 0.24897 0.73360 0.88121 0.79062 0.14734 0.09533 0.11839 1.17463 0.81382 0.80120 0.26706 0.81507 0.82245 0.80144 0.10442 0.13970 0.16443 1.17438 0.81430 0.75021 0.69970 0.87400 0.78612 0.96693 0.15283 0.11358 0.19387 0.50859 0.25078 0.50968 0.24812 0.51348 0.22470 0.51554 0.23934 0.51512 0.25149 0.51165 0.21016 0.50180 0.22020 0.49748 0.21958 0.50725 0.21513 0.51190 0.27188 0.51331 0.24976 0.47126 0.14772 0.47306 0.14493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O 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 -0.292207 -0.415279 -0.232657 -0.437706 -0.266679 -0.547352 -0.561751 0.385357 -0.220638 0.099257 -0.403061 0.152012 -0.243415 -0.323863 0.182040 0.095780 -0.525924 0.240639 0.242202 0.261812 0.245116 0.233393 0.278190 0.278007 0.282941 0.277617 0.216213 0.236931 0.381018 0.382008 0.00000 5.76803584e-01 4.31032416e-01 -2.27155589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4661 1.0956 -0.5774 1.9191 -90.3548 -95.6958 -97.8214 -4.9883 0.1954 2.8260 4.2692 -1.0718 -3.1974 -4.9883 0.1954 2.8260 50.8677 15.9797 62.4288 28.2318 -1.1623 49.9479 9.8486 -13.4844 -6.2846 -2.8188 -2830.2143 -1209.3022 -620.9249 -155.7714 -27.1555 -132.7243 157.4918 -87.0349 153.7413 -813.6462 -668.1090 -313.9105 115.8471 -28.6158 -20.4846 0 -856.7951501 8.81E-9 3.018E-5 3.1740636,-0.7968733,-2.3771903,-3.7086678,0.1452878,2.1010459 C01 [X(C11H13N1O5)] 0.5768036 0.4310324 -0.2271556 @ 0.000020804 0.000034652 -0.000082395 0.000007045 0.000036805 0.000027571 -0.000010431 0.000037485 -0.000008175 0.000058098 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0.000012872 226.12139999999988 AuxInfo=1/0/N:17,13,11,14,7,8,12,9,10,16,15,6,4,5,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,14.1,16.1/rA:30OOO1OO1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s1s8;s8;s10;s11;s12s13;s2s3s9;s4s5s12;s1;s7;s7;s9;s11;s13;s14;s6;s6;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000064829 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:17,13,11,14,7,8,12,9,10,16,15,6,4,5,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,14.1,16.1/rA:30OOO1OO1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s1s8;s8;s10;s11;s12s13;s2s3s9;s4s5s12;s1;s7;s7;s9;s11;s13;s14;s6;s6;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7307.inp" -scrdir="/scratch/" chk=000064829-Freq.chk nprocshared=8 mem=31GB #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 000064829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000211 0.000053 0.040948 0.008377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.942500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.1898720043 196 460 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:17,13,11,14,7,8,12,9,10,16,15,6,4,5,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,14.1,16.1/rA:30OOO1OO1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s1s8;s8;s10;s11;s12s13;s2s3s9;s4s5s12;s1;s7;s7;s9;s11;s13;s14;s6;s6;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040927 0.000000 3.251007 2.327427 0.000000 4.407307 5.855586 7.267520 0.000000 3.034337 4.336682 5.461554 2.312889 0.000000 4.586385 3.654387 2.912036 8.424037 7.241222 0.000000 2.771707 3.259836 3.323149 6.269717 5.461357 2.475304 0.000000 2.364735 3.262854 4.108373 4.883574 4.434242 3.847104 1.517402 0.000000 3.431940 2.430286 2.481805 7.009420 5.884291 1.471744 1.569557 2.604862 0.000000 1.394503 3.180588 4.099065 3.741872 3.056263 4.764785 2.565226 1.429906 3.438612 0.000000 3.664797 4.189087 5.367990 5.012642 5.147308 4.635197 2.540985 1.410655 3.490028 2.443115 0.000000 2.517556 4.024475 5.337058 2.402827 2.460749 6.086841 3.879555 2.484114 4.696940 1.432438 2.832611 0.000000 4.226831 4.906558 6.384945 4.134046 4.850381 5.990357 3.853394 2.467293 4.748480 2.838626 1.415725 2.462425 0.000000 3.778661 4.826889 6.362891 2.733041 3.652361 6.594013 4.361605 2.844325 5.228814 2.460260 2.433168 1.427244 1.401998 0.000000 2.927040 1.395891 1.251218 6.633259 5.082764 2.500285 2.546809 3.171561 1.539105 3.365123 4.303335 4.564063 5.320651 5.417142 0.000000 3.070562 4.561780 5.864680 1.410457 1.258999 7.163712 5.114486 3.850336 5.761701 2.560848 4.298532 1.481579 3.784280 2.490975 5.277590 0.000000 1.476049 4.289800 4.180609 4.313172 2.847613 5.845768 4.084952 3.665867 4.825095 2.509537 4.858198 3.115713 5.194431 4.475816 4.184064 3.122651 0.000000 2.454015 3.649668 3.088162 6.428331 5.429901 2.769239 1.105365 2.167988 2.180711 2.738551 3.377538 4.142742 4.572658 4.865967 2.719030 5.218977 3.517756 0.000000 3.798158 4.200554 4.203541 7.015119 6.442126 2.539184 1.103806 2.160565 2.134499 3.438126 2.652837 4.625005 4.051676 4.842168 3.451999 5.969944 5.031728 1.790646 0.000000 4.039856 2.475437 3.291204 7.017100 6.092664 2.108919 2.182780 2.764709 1.103624 3.718747 3.250009 4.756109 4.424876 5.044840 2.156261 5.867124 5.502233 3.078986 2.519516 0.000000 4.524420 4.724633 5.761262 6.077816 6.221023 4.440608 2.724069 2.161489 3.552579 3.433193 1.096769 3.929359 2.179767 3.426737 4.677375 5.393322 5.769332 3.670854 2.403909 3.186833 0.000000 5.320014 5.818355 7.372570 4.756501 5.775832 6.728338 4.723573 3.454986 5.568405 3.932867 2.183444 3.453866 1.094374 2.169734 6.262129 4.653707 6.263663 5.507343 4.737020 5.113502 2.514010 0.000000 4.671916 5.680559 7.326055 2.321521 3.877373 7.664657 5.454173 3.936825 6.282258 3.441768 3.432004 2.167920 2.175519 1.092811 6.395430 2.661517 5.173854 5.938514 5.917622 6.043063 4.341031 2.513965 0.000000 5.369495 3.880388 3.247928 9.083692 7.838854 1.026428 3.385429 4.634571 2.099740 5.532156 5.317677 6.791544 6.631169 7.258636 2.874774 7.819626 6.652526 3.760779 3.430758 2.364991 5.060890 7.311623 8.300065 0.000000 4.536292 4.018101 2.644045 8.675563 7.341032 1.028332 2.791822 4.245954 2.086099 4.983529 5.221121 6.381322 6.567464 7.048699 2.676974 7.367149 5.618666 2.664317 2.958514 2.979038 5.129309 7.380346 8.129368 1.688612 0.000000 2.122031 4.362022 4.462910 4.043322 2.190891 6.498335 4.885942 4.360552 5.404973 3.055757 5.495249 3.344226 5.670935 4.761440 4.516221 2.874678 1.100246 4.423161 5.899883 5.994899 6.469505 6.728162 5.312264 7.208162 6.300586 0.000000 2.133827 5.103596 5.155343 3.918324 3.048195 6.476547 4.435296 3.804737 5.440675 2.660379 4.795533 2.954268 4.948873 4.167871 5.033428 2.985261 1.106345 3.908677 5.246802 6.056297 5.730873 5.954303 4.768379 7.348637 6.294271 1.805740 0.000000 2.053887 4.675689 3.978573 5.402187 3.866774 5.706202 4.238976 4.197080 4.923207 3.294795 5.489594 4.128340 6.018171 5.446108 4.267573 4.222788 1.101186 3.432470 5.134436 5.764887 6.285405 7.088856 6.204109 6.529575 5.292207 1.816884 1.811074 0.000000 3.149428 0.995827 2.422860 5.776696 3.973631 4.421670 4.034784 3.960768 3.298596 3.544957 4.959264 4.250608 5.533834 5.223172 1.970985 4.464998 4.136383 4.231044 5.045154 3.458529 5.600509 6.480657 5.982930 4.623332 4.625405 3.978221 5.048810 4.513350 0.000000 4.959673 6.311847 7.695995 0.994811 2.350065 9.111576 7.050977 5.723786 7.694316 4.494471 5.943620 3.248729 5.095490 3.695720 7.155851 1.959964 4.682489 7.149937 7.859992 7.724916 7.016708 5.705182 3.238266 9.739022 9.321170 4.195405 4.359979 5.743068 6.086145 0.000000 C11H13NO5 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 0 226.12139999999988 AuxInfo=1/0/N:17,13,11,14,7,8,12,9,10,16,15,6,4,5,2,3,1/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,14.1,16.1/rA:30OOO1OO1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s1s8;s8;s10;s11;s12s13;s2s3s9;s4s5s12;s1;s7;s7;s9;s11;s13;s14;s6;s6;s17;s17;s17;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7548348 0.3376612 0.2715951 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= 8256 NPrTT= 42591 LenC2= 7581 LenP2D= 25223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.34D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -856.424950998015 -856.312846014283 0.112104983732 -856.644121672190 -0.331275657907 -856.541347819286 0.102773852904 -856.760179543373 -0.218831724087 -856.793770010929 -0.033590467556 -856.794856403481 -0.001086392552 -856.795088440813 -0.000232037332 -856.795160075398 -0.000071634585 -856.795163932064 -0.000003856666 -856.795153739454 0.000010192610 -856.795153422466 0.000000316988 -856.795154133363 -0.000000710897 -856.795154191653 -0.000000058290 -856.795154213178 -0.000000021525 -856.795154215083 -0.000000001905 -856.795154215190 -0.000000000107 -856.795154215238 -0.000000000048 -856.795154215243 -0.000000000005 -856.795154215 19 8.528653674481e+02 -4.500291639716e+03 1.543441246049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 4160749568 MDV= 3974242172 LenX= 3974242172 LenY= 3974203315 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 3.56D+02 1.01D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 1.29D+02 1.92D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 5.45D-01 7.27D-02. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 2.15D-04 9.39D-04. 70 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 4.19D-08 1.64D-05. 10 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 5.44D-12 2.68D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 1.20D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.545 4.057 162.915 19.405 -7.491 91.757 311.047 -7.389 344.051 52.212 -23.938 156.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1387S 2017-05-30T09:24:17.000+02:00 -18.81151 -18.80390 -18.79776 -18.76859 -18.75947 -13.98103 -10.04317 -10.02700 -9.98305 -9.95019 -9.94548 -9.93559 -9.92483 -9.91956 -9.91943 -9.91299 -9.90709 -1.01803 -1.00882 -0.97315 -0.93530 -0.92969 -0.81686 -0.79221 -0.72716 -0.70058 -0.67216 -0.64048 -0.60850 -0.60106 -0.55540 -0.53214 -0.52391 -0.48256 -0.46952 -0.46036 -0.44053 -0.43064 -0.42478 -0.41989 -0.41667 -0.40961 -0.39672 -0.39404 -0.38531 -0.38120 -0.36671 -0.35034 -0.34373 -0.34122 -0.33143 -0.32493 -0.31877 -0.31328 -0.29433 -0.27980 -0.26966 -0.25912 -0.23952 -0.23497 -0.22889 -0.20771 -0.18951 -0.09011 -0.04864 -0.04023 -0.00880 0.03146 0.03809 0.05125 0.06631 0.08963 0.09570 0.10640 0.11743 0.11861 0.13060 0.13154 0.14590 0.15138 0.15809 0.16190 0.16851 0.17809 0.18274 0.18976 0.19913 0.20372 0.20892 0.21680 0.22231 0.23961 0.25026 0.25856 0.26501 0.27843 0.28516 0.28696 0.30050 0.31146 0.32027 0.33273 0.34401 0.34789 0.35252 0.36494 0.36786 0.37926 0.38108 0.38455 0.40099 0.41234 0.41529 0.42111 0.42912 0.44275 0.45011 0.45120 0.47234 0.47859 0.49351 0.50751 0.51625 0.53235 0.53743 0.54937 0.57806 0.59059 0.59241 0.60754 0.60912 0.62858 0.64688 0.66742 0.67982 0.70483 0.72434 0.73656 0.74617 0.75659 0.79066 0.79523 0.80833 0.82107 0.83083 0.84511 0.86627 0.89025 0.89568 0.90693 0.91106 0.94002 0.95739 0.96893 0.97997 0.99371 0.99859 1.03162 1.03559 1.05917 1.07302 1.10151 1.11300 1.13031 1.14774 1.16310 1.18808 1.20432 1.22975 1.26847 1.29360 1.36609 1.44593 1.49795 1.56672 1.68808 1.71450 1.72407 1.82340 22.27705 22.41618 22.48469 22.52116 22.55820 22.59915 22.60739 22.66126 22.68945 22.69897 22.77669 31.47449 41.45063 41.48434 41.54433 41.54987 41.57686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O 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 -0.292184 -0.415312 -0.232689 -0.437755 -0.266654 -0.547321 -0.561761 0.385291 -0.220697 0.099138 -0.403076 0.152290 -0.243388 -0.323995 0.182141 0.095774 -0.525936 0.240625 0.242227 0.261817 0.245127 0.233377 0.278218 0.278007 0.282947 0.277627 0.216213 0.236929 0.381012 0.382010 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 O N C C C C C C C C C C C -0.292184 -0.034300 -0.232689 -0.055745 -0.266654 0.013633 -0.078909 0.385291 0.041120 0.099138 -0.157950 0.152290 -0.010011 -0.045777 0.182141 0.095774 0.204834 0.00000 -6.01940311e-01 4.46651508e-01 9.11734705e-02 1.76544756e+02 4.05713309e+00 1.62915000e+02 1.94049855e+01 -7.49107824e+00 9.17570942e+01 -7.4944 -5.3537 -0.0009 -0.0007 -0.0005 4.6156 33.6687 39.5934 52.4331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6583 39.5188 52.4148 60.0821 91.1301 104.9397 129.5117 150.2254 159.9576 188.0360 208.5367 243.1805 253.6874 284.3826 293.3347 312.7052 343.8283 363.4535 409.9282 440.6163 501.2337 510.5682 546.7086 567.5410 578.6203 591.2989 597.9990 613.7771 673.6854 701.0413 705.8982 722.4880 756.7639 768.8899 789.3183 811.7714 891.3692 933.4500 954.9318 968.9807 977.2122 986.9493 1041.6787 1049.9909 1089.8936 1112.5727 1114.5916 1146.3235 1148.7317 1172.7569 1192.5343 1200.4958 1220.3300 1250.1591 1265.4484 1308.7889 1317.8004 1323.3111 1372.5303 1389.9694 1412.8880 1446.2821 1449.5175 1454.3049 1464.6908 1480.1077 1584.2410 1597.4641 1630.5348 1651.5757 1655.0374 2984.1854 3011.7771 3052.7952 3081.7656 3097.6510 3126.7856 3127.9159 3156.1742 3183.6965 3432.1493 3508.4616 3527.9151 3553.7907 6.8516 6.6569 5.6767 4.8532 6.4447 4.3623 3.2830 1.5388 5.2151 5.1656 1.2993 3.1159 4.5869 3.0877 3.2756 3.2871 4.1085 3.0611 6.7252 5.0698 3.3209 4.5688 3.3489 4.3834 1.3976 3.1440 1.6993 2.6853 4.4753 3.6922 1.8097 4.9729 2.6336 2.4970 5.7590 2.1749 4.1257 1.5791 2.2307 5.9031 2.9428 1.3871 2.5023 2.6129 1.9880 1.2721 2.0708 1.4148 1.5207 1.2855 1.9385 1.4094 2.7930 1.4827 1.8137 1.9986 1.5812 1.6652 1.4860 6.4714 1.7030 1.9465 1.2822 1.3928 1.2442 1.0645 6.7793 6.5563 7.7439 1.0983 8.1196 1.0325 1.0595 1.0860 1.1027 1.0994 1.0890 1.1054 1.0923 1.0965 1.0454 1.0640 1.0641 1.0959 0.0046 0.0061 0.0092 0.0103 0.0315 0.0283 0.0324 0.0205 0.0786 0.1076 0.0333 0.1086 0.1739 0.1471 0.1661 0.1894 0.2862 0.2382 0.6658 0.5799 0.4916 0.7017 0.5898 0.8319 0.2757 0.6477 0.3580 0.5960 1.1967 1.0691 0.5313 1.5294 0.8886 0.8698 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