Gaussian 09 GINC-KIMIK2024 CBGUSER 000179077 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.61159999999984 0 1 AuxInfo=1/0/N:18,16,17,14,15,7,8,12,6,13,10,11,9,1,5,3,4,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:30ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s3;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9300.inp" -scrdir="/scratch/" chk=000179077.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179077 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 11 9 6 9 24 5 11 13 12 7 8 19 8 20 21 22 23 10 11 12 25 14 15 16 26 17 27 18 28 18 29 30 1.7781 1.2613 1.4452 1.39 1.0213 1.4079 1.389 1.4388 1.3599 1.5354 1.53 1.0923 1.5438 1.0933 1.0948 1.0955 1.0933 1.4876 1.4075 1.4337 1.0896 1.4145 1.4151 1.4119 1.093 1.41 1.0932 1.4135 1.0951 1.4147 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 11 4 3 3 3 7 8 6 6 8 8 20 6 6 7 7 22 2 2 3 9 9 11 1 1 4 5 5 10 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 24 24 11 13 13 12 7 8 19 19 19 20 21 20 21 21 22 23 22 23 23 3 10 10 11 12 12 4 10 10 10 25 25 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 121.8745 118.7376 119.2622 110.6733 118.3781 130.9311 104.4004 121.1184 120.462 110.4299 117.7594 118.7618 118.0235 117.8619 118.9128 117.5733 114.2731 118.1487 118.1257 117.5116 118.9343 113.9359 122.2551 123.3453 114.3932 127.0979 129.0277 103.8473 123.2671 128.2862 108.2687 112.8097 118.4316 128.6923 121.0162 118.189 120.7644 119.2228 120.6096 120.1613 119.3998 119.2183 121.3785 120.5305 119.3282 120.1363 120.4028 119.4704 120.1266 119.6625 120.1471 120.1889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 24 24 24 6 6 24 24 11 13 5 5 13 13 5 5 11 11 4 4 3 3 19 19 3 3 19 19 20 20 21 21 2 2 3 3 9 9 12 12 9 9 11 11 4 4 15 15 4 4 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 9 9 9 9 5 5 11 11 11 11 13 13 13 13 12 12 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 19 7 8 19 2 10 2 10 12 12 1 10 1 10 14 15 14 15 10 25 20 21 20 21 22 23 22 23 22 23 22 23 11 12 11 12 1 4 1 4 5 25 5 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -132.7286 155.488 10.923 43.1646 -28.6188 -173.1837 1.6932 -177.4177 -174.1791 6.71 0.2549 178.8974 175.2825 -0.228 -3.1365 -178.6471 141.8096 -36.1978 -39.8716 142.121 -0.1907 177.1039 141.3779 -2.5329 0.2547 -143.6561 3.6616 -140.2143 145.3619 1.486 -144.4074 -0.2525 0.4991 144.654 22.0686 -155.7231 -158.8315 23.3768 6.6523 -178.1307 -175.1145 0.1026 178.2453 1.2937 0.0592 -176.8924 -179.4975 -0.4047 -1.5414 177.5513 179.04 -0.2944 1.0274 -178.307 0.9125 -179.9019 -178.1844 1.0012 0.1248 179.9682 179.4444 -0.7123 0.2167 179.7719 -178.9622 0.5929 -0.7416 179.7035 179.4161 -0.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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= 9316 NPrTT= 47384 LenC2= 7860 LenP2D= 25252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.51D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00690 0.01000 0.01173 0.01393 0.01441 0.01532 0.01625 0.01665 0.01681 0.01761 0.01822 0.01854 0.01895 0.01902 0.01912 0.01912 0.01921 0.01923 0.01924 0.01934 0.01935 0.02450 0.02673 0.02737 0.03245 0.03682 0.04384 0.09886 0.10323 0.10899 0.15686 0.15927 0.15995 0.15998 0.15999 0.16000 0.16000 0.16002 0.16101 0.17299 0.21965 0.21999 0.22062 0.22470 0.23488 0.23762 0.24787 0.24878 0.24984 0.24990 0.24997 0.25041 0.26022 0.27897 0.28877 0.29352 0.32722 0.34187 0.34221 0.34223 0.34228 0.34261 0.34436 0.34440 0.34448 0.34466 0.34694 0.34893 0.37984 0.38879 0.39758 0.39778 0.39907 0.41682 0.43280 0.43310 0.43509 0.43796 0.43880 0.44067 0.45700 0.48387 0.51404 0.60896 RFO step: Lambda=-1.14785124D-06. 1 2 3 0.00201012 0.00000333 0.00000000 0.00000103 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.36043 2.40124 2.73118 2.63150 1.92982 2.66038 2.62505 2.71900 2.57016 2.90154 2.89106 2.06409 2.91747 2.06606 2.06891 2.07021 2.06595 2.81341 2.65917 2.70891 2.05899 2.67311 2.67411 2.66811 2.06548 2.66450 2.06579 2.67105 2.06947 2.67343 2.06959 2.06956 2.12708 2.07262 2.08111 1.93142 2.06589 2.28558 1.82213 2.11419 2.10227 1.92767 2.05482 2.07265 2.05993 2.05698 2.07546 2.05207 1.99447 2.06211 2.06166 2.05088 2.07586 1.98854 2.13486 2.15345 1.99481 2.21802 2.25209 1.81259 2.15189 2.23839 1.88978 1.96884 2.06722 2.24590 2.11235 2.06266 2.10764 2.08086 2.10515 2.09707 2.08397 2.08070 2.11846 2.10370 2.08262 2.09677 2.10146 2.08512 2.09660 2.08844 2.09699 2.09773 -2.30779 2.72248 0.19940 0.75916 -0.49376 -3.01684 0.03120 -3.09902 -3.03539 0.11757 0.00382 3.12231 3.05898 -0.00407 -0.05569 -3.11874 2.47839 -0.62833 -0.69184 2.48464 -0.00220 3.09082 2.46783 -0.04384 0.00449 -2.50718 0.06441 -2.44667 2.53763 0.02656 -2.52030 -0.00439 0.00898 2.52489 0.39156 -2.71103 -2.76154 0.41905 0.11733 -3.10787 -3.05546 0.00252 3.10940 0.02252 -0.00015 -3.08703 -3.13283 -0.00731 -0.02701 3.09850 3.12491 -0.00507 0.01810 -3.11188 0.01590 -3.13991 -3.10969 0.01769 0.00209 3.14100 3.13181 -0.01247 0.00388 3.13768 -3.12338 0.01042 -0.01298 3.13641 3.13131 -0.00248 -0.00003 -0.00048 0.00000 0.00013 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 0.00003 0.00003 -0.00004 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00027 -0.00015 -0.00013 0.00008 -0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00012 0.00012 -0.00013 0.00010 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00013 -0.00013 -0.00010 0.00000 -0.00003 -0.00002 -0.00005 0.00005 -0.00001 0.00007 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 -0.00061 0.00006 0.00037 -0.00005 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00057 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00023 0.00021 -0.00004 0.00007 -0.00003 0.00000 -0.00008 0.00009 0.00003 0.00003 -0.00012 0.00004 -0.00002 -0.00003 0.00003 -0.00001 -0.00008 0.00007 0.00006 -0.00004 0.00000 0.00041 0.00003 -0.00050 -0.00007 0.00015 -0.00009 -0.00018 0.00006 0.00008 0.00006 -0.00005 0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00178 -0.00181 -0.00177 -0.00109 -0.00112 -0.00109 -0.00214 0.00213 -0.00282 0.00146 0.00043 0.00032 -0.00013 0.00038 0.00000 0.00051 -0.00054 -0.00048 -0.00067 -0.00062 -0.00110 -0.00011 -0.00011 -0.00010 -0.00011 -0.00010 -0.00022 -0.00021 -0.00020 -0.00019 -0.00007 -0.00003 -0.00009 -0.00005 0.00054 0.00104 -0.00378 -0.00328 -0.00003 -0.00059 -0.00042 -0.00099 0.00091 -0.00020 0.00133 0.00021 0.00005 0.00005 0.00000 -0.00001 -0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00013 -0.00007 -0.00021 0.00008 -0.00005 0.00002 -0.00003 -0.00001 0.00007 -0.00003 -0.00008 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00071 -0.00010 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00010 -0.00005 0.00016 -0.00016 0.00000 -0.00019 0.00007 -0.00011 -0.00007 -0.00008 0.00025 -0.00001 0.00003 0.00001 -0.00005 0.00002 0.00008 -0.00003 -0.00008 0.00000 0.00000 0.00028 -0.00042 0.00013 0.00024 -0.00022 -0.00002 0.00021 -0.00011 -0.00008 0.00013 0.00003 -0.00016 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00231 0.00238 0.00217 0.00209 0.00216 0.00195 -0.00032 0.00043 -0.00009 0.00066 0.00007 0.00011 -0.00008 -0.00029 -0.00012 -0.00033 0.00069 0.00062 0.00073 0.00067 0.00017 0.00011 0.00017 0.00010 0.00031 0.00025 0.00023 0.00014 0.00033 0.00024 0.00013 -0.00001 0.00010 -0.00003 0.00173 0.00156 0.00098 0.00081 -0.00001 0.00023 0.00012 0.00036 -0.00018 -0.00012 -0.00033 -0.00027 -0.00006 -0.00005 0.00001 0.00002 0.00006 0.00008 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00047 -0.00001 0.00017 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00013 -0.00007 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00033 0.00017 0.00012 -0.00009 -0.00003 -0.00019 -0.00001 -0.00002 -0.00003 -0.00004 0.00013 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00069 -0.00039 -0.00037 0.00017 -0.00007 -0.00011 0.00003 -0.00005 0.00000 0.00019 -0.00002 -0.00012 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00057 0.00039 0.00101 0.00103 0.00086 -0.00246 0.00256 -0.00291 0.00211 0.00050 0.00043 -0.00021 0.00010 -0.00012 0.00019 0.00015 0.00014 0.00006 0.00005 -0.00093 0.00000 0.00006 0.00000 0.00021 0.00015 0.00001 -0.00007 0.00013 0.00005 0.00006 -0.00004 0.00001 -0.00009 0.00227 0.00260 -0.00280 -0.00247 -0.00003 -0.00036 -0.00030 -0.00063 0.00073 -0.00033 0.00100 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.36037 2.40076 2.73117 2.63167 1.92986 2.66033 2.62507 2.71898 2.57016 2.90156 2.89105 2.06403 2.91744 2.06607 2.06891 2.07020 2.06596 2.81328 2.65910 2.70890 2.05898 2.67310 2.67411 2.66811 2.06548 2.66450 2.06578 2.67105 2.06947 2.67343 2.06959 2.06956 2.12727 2.07228 2.08128 1.93154 2.06580 2.28555 1.82194 2.11418 2.10225 1.92763 2.05478 2.07279 2.05996 2.05698 2.07545 2.05205 1.99448 2.06212 2.06170 2.05086 2.07582 1.98854 2.13555 2.15306 1.99445 2.21818 2.25202 1.81248 2.15192 2.23834 1.88978 1.96903 2.06720 2.24578 2.11234 2.06267 2.10764 2.08086 2.10516 2.09706 2.08396 2.08070 2.11846 2.10371 2.08262 2.09677 2.10146 2.08512 2.09660 2.08844 2.09699 2.09773 -2.30725 2.72305 0.19979 0.76016 -0.49272 -3.01597 0.02874 -3.09645 -3.03830 0.11969 0.00433 3.12274 3.05877 -0.00397 -0.05581 -3.11855 2.47854 -0.62818 -0.69178 2.48469 -0.00314 3.09082 2.46789 -0.04384 0.00469 -2.50704 0.06442 -2.44674 2.53776 0.02660 -2.52024 -0.00443 0.00899 2.52480 0.39383 -2.70843 -2.76434 0.41658 0.11729 -3.10823 -3.05576 0.00189 3.11013 0.02219 0.00084 -3.08709 -3.13283 -0.00731 -0.02701 3.09851 3.12491 -0.00505 0.01809 -3.11187 0.01591 -3.13991 -3.10969 0.01768 0.00210 3.14101 3.13180 -0.01248 0.00387 3.13767 -3.12338 0.01042 -0.01298 3.13641 3.13131 -0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000477 0.000059 0.007855 0.002011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.712603e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 11 9 6 9 24 5 11 13 12 7 8 19 8 20 21 22 23 10 11 12 25 14 15 16 26 17 27 18 28 18 29 30 1.7783 1.2707 1.4453 1.3925 1.0212 1.4078 1.3891 1.4388 1.3601 1.5354 1.5299 1.0923 1.5439 1.0933 1.0948 1.0955 1.0933 1.4888 1.4072 1.4335 1.0896 1.4145 1.4151 1.4119 1.093 1.41 1.0932 1.4135 1.0951 1.4147 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = -0.0005|-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 = -0.0001|-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 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 6 6 9 5 5 11 4 3 3 3 7 8 6 6 8 8 20 6 6 7 7 22 2 2 3 9 9 11 1 1 4 5 5 10 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 24 24 11 13 13 12 7 8 19 19 19 20 21 20 21 21 22 23 22 23 23 3 10 10 11 12 12 4 10 10 10 25 25 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 121.8728 118.7522 119.2388 110.6623 118.3669 130.9542 104.4006 121.1341 120.4512 110.4473 117.7328 118.7544 118.0255 117.8561 118.9153 117.5748 114.2749 118.1502 118.1243 117.5066 118.938 113.935 122.3187 123.3834 114.2945 127.083 129.0354 103.8539 123.2942 128.2505 108.2766 112.8062 118.443 128.6806 121.0287 118.1819 120.7587 119.2244 120.6161 120.1531 119.4024 119.2156 121.3785 120.5333 119.3255 120.1361 120.4048 119.4684 120.1265 119.6589 120.1487 120.1908 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 24 24 24 6 6 24 24 11 13 5 5 13 13 5 5 11 11 4 4 3 3 19 19 3 3 19 19 20 20 21 21 2 2 3 3 9 9 12 12 9 9 11 11 4 4 15 15 4 4 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 9 9 9 9 5 5 11 11 11 11 13 13 13 13 12 12 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 19 7 8 19 2 10 2 10 12 12 1 10 1 10 14 15 14 15 10 25 20 21 20 21 22 23 22 23 22 23 22 23 11 12 11 12 1 4 1 4 5 25 5 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -132.2266 155.9867 11.4248 43.4966 -28.2902 -172.8521 1.7878 -177.5605 -173.9151 6.7365 0.219 178.8949 175.2667 -0.2332 -3.1906 -178.6905 142.0012 -36.0004 -39.6393 142.3591 -0.1261 177.0911 141.3964 -2.5116 0.2571 -143.651 3.6905 -140.1837 145.3958 1.5215 -144.4027 -0.2517 0.5144 144.6655 22.4349 -155.3305 -158.2246 24.0099 6.7223 -178.068 -175.0652 0.1444 178.1553 1.2901 -0.0088 -176.874 -179.4977 -0.4189 -1.5476 177.5312 179.044 -0.2905 1.0369 -178.2977 0.9111 -179.9036 -178.172 1.0133 0.1197 179.9658 179.4394 -0.7145 0.2224 179.7759 -178.9562 0.5972 -0.7439 179.7028 179.4109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 249.61159999999984 AuxInfo=1/0/N:18,16,17,14,15,7,8,12,6,13,10,11,9,1,5,3,4,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:30ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s3;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236581 0.000000 4.725402 2.322563 0.000000 2.792877 4.368663 4.641125 0.000000 4.004532 4.721373 4.325045 1.407935 0.000000 5.750925 2.831035 1.445164 6.038976 5.763136 0.000000 6.816035 4.126284 2.596014 7.101838 6.762357 1.535364 0.000000 7.203130 4.298048 2.582863 7.157795 6.637734 1.529972 1.543840 0.000000 3.416107 1.261299 1.389996 3.712698 3.768116 2.478326 3.750101 3.833563 0.000000 2.871190 2.422062 2.419258 2.266270 2.327329 3.784490 4.935176 4.963142 1.487554 0.000000 1.778055 3.059092 3.739642 1.388972 2.300503 5.032430 6.149819 6.309198 2.592233 1.407503 0.000000 3.986515 3.741492 3.007021 2.187253 1.359939 4.434198 5.462548 5.281525 2.637042 1.433650 2.236585 0.000000 3.331754 5.614827 6.065885 1.438836 2.445034 7.454392 8.490676 8.593277 5.090090 3.682618 2.572574 3.546400 0.000000 3.288616 5.972178 6.879928 2.483662 3.662316 8.186860 9.322842 9.423845 5.724622 4.470410 3.176530 4.620282 1.414520 0.000000 4.572214 6.762683 6.866978 2.448713 2.881873 8.294733 9.190378 9.321056 6.080404 4.625005 3.718429 4.158315 1.415054 2.459866 0.000000 4.499757 7.352461 8.263980 3.764694 4.816947 9.581211 10.683735 10.814447 7.123145 5.853397 4.555066 5.906572 2.438105 1.411892 2.827868 0.000000 5.505714 8.004648 8.253004 3.741569 4.254989 9.672888 10.569750 10.724621 7.410479 5.971299 4.946835 5.552900 2.439132 2.830874 1.409994 2.445111 0.000000 5.479375 8.265724 8.875476 4.259064 5.061626 10.255155 11.254127 11.409500 7.866592 6.493514 5.290389 6.301725 2.820630 2.453351 2.451225 1.413471 1.414721 0.000000 5.578311 2.410193 2.093695 6.283439 6.203472 1.092274 2.261106 2.267617 2.573754 4.036387 5.134083 4.925208 7.660337 8.219424 8.641558 9.619296 9.980265 10.423151 0.000000 7.311873 4.565913 3.484961 7.923502 7.704220 2.264943 1.093294 2.282725 4.454411 5.747314 6.870837 6.420983 9.286983 10.037020 10.040253 11.393229 11.397309 12.020518 2.557772 0.000000 6.881221 4.583700 2.807263 6.948106 6.538396 2.264326 1.094831 2.268671 3.994244 4.940546 6.120932 5.311785 8.294349 9.239960 8.847159 10.555214 10.216422 11.001211 3.148040 1.837952 0.000000 7.513537 4.845199 2.794361 7.050428 6.330928 2.263265 2.268494 1.095502 4.131027 4.994678 6.391843 5.007098 8.475358 9.416225 9.078096 10.781462 10.487678 11.270888 3.160510 3.165551 2.556676 0.000000 7.915452 4.828950 3.470506 8.010078 7.521063 2.261198 2.282935 1.093254 4.575324 5.790101 7.112698 6.162195 9.446861 10.197341 10.242980 11.601739 11.640350 12.267042 2.571039 2.601350 3.166400 1.834978 0.000000 5.146505 3.223072 1.021300 4.539551 3.961280 2.133265 2.874678 2.796759 2.088772 2.549412 3.904617 2.649775 5.951313 6.935594 6.566013 8.278579 7.972836 8.738833 3.006757 3.903432 2.752172 2.622747 3.807921 0.000000 5.027254 4.261125 2.961910 3.217995 2.108933 4.279629 5.208086 4.823871 3.066800 2.279383 3.304911 1.089585 4.501598 5.618843 4.940615 6.864580 6.321991 7.170520 4.929809 6.243868 5.028109 4.354471 5.701277 2.351850 0.000000 2.774459 5.392554 6.608217 2.728201 3.981753 7.820529 9.043463 9.112674 5.345923 4.273109 2.979835 4.685596 2.184052 1.093025 3.451295 2.176900 3.923566 3.442831 7.718446 9.694180 9.083508 9.205611 9.805735 6.817299 5.707057 0.000000 5.031330 6.820841 6.556790 2.647063 2.587208 7.991628 8.772480 8.897403 5.973279 4.527586 3.909626 3.818975 2.169707 3.441903 1.093179 3.920791 2.188213 3.449816 8.467739 9.671916 8.335340 8.558694 9.863673 6.108706 4.437940 4.343486 0.000000 4.928957 7.845090 8.985207 4.649068 5.764495 10.244779 11.397509 11.525122 7.767335 6.596222 5.263789 6.778825 3.428765 2.169653 3.922937 1.095116 3.439508 2.179786 10.182948 12.054544 11.337071 11.556940 12.260097 9.090380 7.755930 2.497541 5.015782 0.000000 6.493815 8.907693 8.967306 4.616256 4.917473 10.396733 11.206297 11.375271 8.231352 6.781748 5.858559 6.225900 3.430402 3.926028 2.169540 3.439341 1.095179 2.180861 10.782790 12.060389 10.770129 11.066618 12.325590 8.590947 6.888914 5.018641 2.518107 4.347578 0.000000 6.453080 9.321237 9.967778 5.354198 6.127182 11.344894 12.333500 12.503386 8.951668 7.586660 6.369292 7.385216 3.915787 3.444645 3.443017 2.179940 2.181514 1.095162 11.502963 13.091050 12.065619 12.359528 13.362046 9.826145 8.234734 4.346091 4.357326 2.513317 2.515112 0.000000 1.1025076 0.1631413 0.1471040 -10.00948 -10.00763 -9.96927 -9.94752 -9.94651 -9.93477 -9.92470 -9.92194 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AuxInfo=1/0/N:18,16,17,14,15,7,8,12,6,13,10,11,9,1,5,3,4,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:30ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s3;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239977 0.000000 4.723346 2.333618 0.000000 2.793538 4.376397 4.642125 0.000000 4.004783 4.729825 4.327035 1.407814 0.000000 5.749672 2.839408 1.445278 6.040449 5.765247 0.000000 6.803610 4.128988 2.596369 7.099554 6.765267 1.535429 0.000000 7.202628 4.309043 2.582745 7.159918 6.640431 1.529884 1.543857 0.000000 3.415529 1.270680 1.392530 3.713809 3.769309 2.480606 3.749967 3.837275 0.000000 2.870667 2.431666 2.421070 2.266232 2.327256 3.786645 4.935159 4.966220 1.488794 0.000000 1.778261 3.066619 3.739874 1.389118 2.300370 5.033397 6.144892 6.311030 2.592890 1.407173 0.000000 3.986256 3.750433 3.009528 2.187263 1.360072 4.436593 5.467394 5.284705 2.638107 1.433491 2.236300 0.000000 3.333174 5.621786 6.066564 1.438831 2.444784 7.455584 8.486789 8.594896 5.091221 3.682623 2.572937 3.546358 0.000000 3.288264 5.975868 6.881095 2.483835 3.663076 8.188761 9.317475 9.428458 5.724970 4.470217 3.176231 4.620965 1.414548 0.000000 4.575365 6.771948 6.867129 2.448637 2.880364 8.295200 9.187210 9.319449 6.082396 4.625364 3.719541 4.157526 1.415077 2.459842 0.000000 4.500321 7.356341 8.264906 3.764828 4.817383 9.582855 10.677584 10.818295 7.123723 5.853309 4.555099 5.907049 2.438155 1.411901 2.827826 0.000000 5.508932 8.013211 8.253088 3.741539 4.253841 9.673310 10.565517 10.723108 7.412365 5.971616 4.947860 5.552268 2.439183 2.830849 1.409991 2.445054 0.000000 5.481570 8.272008 8.875955 4.259163 5.061336 10.256160 11.248532 11.410567 7.867906 6.493682 5.291017 6.301690 2.820738 2.453381 2.451246 1.413459 1.414720 0.000000 5.583951 2.417426 2.094006 6.287085 6.205118 1.092271 2.260857 2.267451 2.576422 4.039542 5.138557 4.925967 7.664554 8.224473 8.645415 9.624604 9.984534 10.428135 0.000000 7.298354 4.565015 3.485373 7.920845 7.706880 2.265038 1.093311 2.282782 4.453474 5.746907 6.865425 6.425404 9.282675 10.029996 10.037822 11.385524 11.393629 12.014405 2.557429 0.000000 6.860522 4.584581 2.807599 6.942678 6.541767 2.264310 1.094822 2.268697 3.992553 4.938693 6.111326 5.318405 8.286279 9.228904 8.840813 10.542926 10.208241 10.990262 3.147782 1.837977 0.000000 7.512644 4.858587 2.794163 7.052671 6.334164 2.263207 2.268456 1.095507 4.135516 4.998164 6.393703 5.011150 8.476835 9.422047 9.074672 10.786138 10.484394 11.271443 3.160488 3.165546 2.556633 0.000000 7.920197 4.840699 3.470298 8.014027 7.523358 2.261102 2.282992 1.093254 4.579818 5.794142 7.117359 6.164123 9.450961 10.205848 10.242890 11.609730 11.640843 12.271343 2.570807 2.601480 3.166485 1.834973 0.000000 5.140668 3.233982 1.021218 4.538679 3.963379 2.133456 2.876932 2.795645 2.090754 2.550116 3.902265 2.653703 5.949620 6.934719 6.563200 8.277109 7.969789 8.736427 3.006813 3.905914 2.755783 2.620652 3.806193 0.000000 5.026821 4.269347 2.965299 3.218025 2.109164 4.282540 5.218346 4.827911 3.067463 2.279115 3.304556 1.089573 4.501579 5.619789 4.939521 6.865273 6.321079 7.170461 4.928280 6.253319 5.044142 4.360318 5.701554 2.360339 0.000000 2.771607 5.393429 6.610104 2.728582 3.983319 7.823331 9.038041 9.120276 5.345599 4.272831 2.978919 4.686971 2.184130 1.093006 3.451310 2.176805 3.923516 3.442774 7.723923 9.686090 9.071873 9.215651 9.818034 6.817734 5.708880 0.000000 5.035095 6.831908 6.556600 2.646885 2.584560 7.991583 8.770872 8.893360 5.975813 4.528135 3.911070 3.817502 2.169689 3.441868 1.093167 3.920738 2.188202 3.449820 8.470855 9.672001 8.332157 8.551524 9.859990 6.105372 4.435838 4.343516 0.000000 4.928510 7.846991 8.986338 4.649215 5.765277 10.246759 11.390524 11.530651 7.767435 6.595991 5.263498 6.779570 3.428795 2.169634 3.922897 1.095118 3.439465 2.179774 10.188601 12.045244 11.323167 11.564066 12.270621 9.089325 7.757033 2.497364 5.015729 0.000000 6.497664 8.917387 8.967054 4.616167 4.915848 10.396686 11.202496 11.371808 8.233592 6.782164 5.859806 6.224895 3.430435 3.926005 2.169519 3.439298 1.095182 2.180860 10.786754 12.057834 10.763062 11.060385 12.323498 8.587294 6.887424 5.018592 2.518069 4.347555 0.000000 6.455358 9.327321 9.968178 5.354297 6.126881 11.345816 12.327404 12.504266 8.952995 7.586838 6.369940 7.385167 3.915895 3.444679 3.443044 2.179946 2.181533 1.095162 11.508115 13.084396 12.053859 12.359797 13.366366 9.823537 8.234653 4.346015 4.357336 2.513330 2.515141 0.000000 1.0995414 0.1631351 0.1470891 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 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 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= 9316 NPrTT= 47384 LenC2= 7861 LenP2D= 25247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.51D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1200.67899027390 -1199.87087825903 0.808112014873 -1200.69393849901 -0.823060239982 -1200.98752986757 -0.293591368558 -1200.99111382299 -0.003583955427 -1201.01104902554 -0.019935202549 -1201.01286138788 -0.001812362334 -1201.01305280470 -0.000191416828 -1201.01318977715 -0.000136972449 -1201.01323173932 -0.000041962169 -1201.01325083634 -0.000019097016 -1201.01334025009 -0.000089413751 -1201.01333979310 0.000000456985 -1201.01334050523 -0.000000712128 -1201.01334059079 -0.000000085562 -1201.01334067004 -0.000000079247 -1201.01334067412 -0.000000004075 -1201.01334067436 -0.000000000244 -1201.01334067441 -0.000000000050 -1201.01334067439 0.000000000020 -1201.01334067 20 1.196228669713e+03 -5.441599673526e+03 1.732687910291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42300107e-01 -1.08624761e+00 5.18422680e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000017147 0.000033723 -0.000081057 0.001455223 0.009155397 -0.006773961 0.001405383 -0.002275493 0.001599696 -0.000007343 -0.000111008 0.000135088 -0.000262378 -0.000038882 0.000001459 0.000080215 -0.000121006 0.000081106 0.000007912 0.000027016 -0.000057134 -0.000009133 0.000016417 -0.000007048 -0.002143539 -0.006052625 0.004464173 -0.001205336 -0.000740993 0.000564804 0.000390168 -0.000120829 0.000286471 -0.000058801 0.000190275 -0.000259514 0.000030808 -0.000009068 0.000033074 0.000005819 -0.000004803 -0.000021400 -0.000001810 0.000007418 0.000019384 -0.000010890 -0.000003647 -0.000002549 -0.000004572 0.000002254 -0.000004198 -0.000004118 0.000008692 -0.000003858 0.000053650 -0.000034683 0.000045229 0.000031223 -0.000011803 0.000000671 -0.000008400 0.000007610 -0.000000343 -0.000005903 0.000007958 -0.000009730 0.000023751 -0.000007136 0.000005301 0.000225441 0.000065095 0.000002300 0.000002765 -0.000005358 -0.000014161 -0.000003032 0.000001762 0.000004933 0.000001399 0.000007511 -0.000001833 -0.000001716 0.000003274 -0.000001815 -0.000002613 0.000000267 -0.000002012 -0.000001320 0.000002665 -0.000003074 0.009155397 0.001511366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1201.01330358055 -1201.01336609921 -0.000062518657 -1201.01335625047 0.000009848744 -1201.01336694293 -0.000010692466 -1201.01344908897 -0.000082146038 -1201.01344926558 -0.000000176610 -1201.01344922864 0.000000036940 -1201.01344936957 -0.000000140932 -1201.01344938526 -0.000000015692 -1201.01344938533 -0.000000000067 -1201.01344938542 -0.000000000095 -1201.01344938539 0.000000000031 -1201.01344939 12 1.196190494864e+03 -5.440527280615e+03 1.732175045316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730312 -18.730217 -14.104996 -14.043286 -14.033238 -10.009612 -10.008324 -9.969361 -9.947772 -9.946687 -9.935262 -9.924734 -9.921973 -9.921731 -9.921355 -9.920364 -9.911480 -9.908772 -9.209102 -7.035725 -7.020888 -7.019942 -0.989380 -0.944920 -0.856653 -0.824040 -0.811201 -0.776941 -0.766938 -0.723789 -0.692547 -0.686679 -0.618828 -0.587099 -0.570635 -0.553353 -0.550154 -0.542047 -0.523045 -0.498593 -0.476229 -0.457954 -0.448457 -0.436710 -0.430669 -0.424326 -0.405465 -0.400709 -0.394723 -0.388515 -0.369223 -0.365042 -0.343128 -0.342248 -0.334766 -0.333182 -0.322741 -0.313801 -0.298687 -0.293931 -0.272161 -0.271295 -0.258123 -0.241093 -0.229016 -0.224011 -0.204287 -0.201714 -0.075808 -0.051940 -0.049592 -0.033045 -0.027039 0.049220 0.050474 0.078913 0.079119 0.080592 0.089683 0.099517 0.104522 0.110643 0.113888 0.121141 0.124633 0.135376 0.144114 0.146326 0.155441 0.172870 0.183851 0.198257 0.204767 0.212169 0.222873 0.227518 0.232216 0.236895 0.243412 0.258836 0.261379 0.265140 0.266925 0.271112 0.276640 0.281688 0.292911 0.294262 0.300594 0.310909 0.316780 0.323346 0.332338 0.337272 0.343508 0.349115 0.355052 0.364542 0.369335 0.374430 0.378102 0.380169 0.390630 0.401356 0.406384 0.408698 0.412610 0.416595 0.426914 0.439163 0.446357 0.450124 0.461163 0.469464 0.481141 0.501093 0.513940 0.525827 0.543768 0.552889 0.554215 0.584684 0.603790 0.609602 0.613561 0.624183 0.634011 0.654510 0.668085 0.691138 0.695070 0.707902 0.732064 0.737459 0.766594 0.804407 0.813644 0.854862 0.860946 0.891189 0.894274 0.903228 0.905398 0.917045 0.931195 0.937929 0.948111 0.957289 0.986321 0.991911 1.030663 1.054165 1.076369 1.095962 1.101350 1.111450 1.131341 1.152927 1.161362 1.176829 1.188962 1.209953 1.213030 1.241602 1.302484 1.424041 1.441391 1.455522 1.482659 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74386 1.22398 0.97527 1.00864 1.10659 0.89849 1.80381 1.79827 1.78489 0.22640 0.22752 0.22853 0.94583 0.86767 0.69790 0.91484 0.86251 0.61565 1.13253 0.85918 0.97365 0.86269 1.30579 1.03749 1.03041 0.45806 0.28373 0.32733 1.15915 0.83117 0.82680 0.70676 0.96071 1.03423 1.12268 0.10883 0.23286 0.39317 1.15928 0.83089 0.83612 0.73240 0.99565 1.07285 0.97995 0.11226 0.32958 0.16014 1.16011 0.82995 0.91498 0.82755 0.98767 0.92358 0.89702 0.07625 0.26010 0.15574 1.17421 0.81443 0.73959 0.46699 0.76853 0.94275 0.92398 -0.01640 0.16451 0.11712 1.17424 0.81444 0.73365 0.58040 0.91295 0.89491 0.86800 0.19558 0.17402 0.13356 1.17423 0.81445 0.73206 0.58244 0.91027 0.91744 0.85250 0.19843 0.21237 0.10599 1.17449 0.81406 0.78655 0.22912 0.88616 0.82281 0.79328 0.05863 0.08206 0.13660 1.17425 0.81400 0.74524 0.44876 0.90219 0.86291 0.87880 -0.12429 0.14011 -0.09117 1.17437 0.81404 0.74065 0.70030 0.88398 0.85809 0.80592 0.12532 0.16325 0.01501 1.17434 0.81411 0.76170 0.54582 0.86423 0.83636 0.91146 0.12551 0.21609 0.18070 1.17436 0.81413 0.76638 0.29491 0.78632 0.93996 0.85585 -0.10688 -0.16886 0.15904 1.17437 0.81408 0.75431 0.53715 0.92218 0.90892 0.78870 0.07327 0.15860 0.22715 1.17438 0.81407 0.75558 0.54641 0.92499 0.90363 0.78807 0.08164 0.16372 0.21654 1.17442 0.81415 0.75661 0.52777 0.91073 0.91521 0.77861 0.01097 0.09242 0.22824 1.17442 0.81415 0.75635 0.52659 0.91332 0.91467 0.77648 0.01209 0.10735 0.21068 1.17442 0.81417 0.75681 0.53470 0.93801 0.88970 0.77374 0.14852 0.00511 0.20561 0.50983 0.21211 0.51255 0.23791 0.51210 0.25361 0.51259 0.25654 0.51256 0.23882 0.49771 0.20132 0.51282 0.22334 0.51252 0.22233 0.51060 0.21899 0.51501 0.25179 0.51506 0.25173 0.51514 0.25062 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 Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.069345 -0.270853 -0.376350 -0.209137 -0.032943 -0.095721 -0.481749 -0.500190 0.216242 0.249204 -0.280922 -0.430305 0.484772 -0.358725 -0.369041 -0.209122 -0.206104 -0.240802 0.278062 0.249549 0.234299 0.230870 0.248611 0.300973 0.263840 0.265144 0.270409 0.233198 0.233206 0.234238 0.00000 -2.42525595e-01 -1.10711440e+00 5.18124695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6164 -2.8140 1.3169 3.1675 -84.8826 -111.5348 -115.7046 -8.6204 10.0839 -0.9430 19.1581 -7.4942 -11.6639 -8.6204 10.0839 -0.9430 -26.2727 -107.2148 -1.2209 -29.7584 -41.1257 0.9305 18.3884 -34.6588 5.0837 14.3734 -7133.4067 -719.7329 -702.8158 82.0522 -95.5135 -63.5144 192.3064 -146.1122 186.3186 -1428.1787 -1535.5849 -237.8647 19.4249 -36.7623 -37.7124 0 -1201.0134494 6.998E-9 1.135E-4 14.2435659,-5.5717194,-8.6718465,-6.4090679,7.4971381,-0.7011184 C01 [X(C13H12Cl1N3O1)] -0.2425256 -1.1071144 0.5181247 @ 0.000017122 -0.000011053 0.000022533 -0.000240877 -0.000208554 0.000463312 -0.000059271 -0.000001675 0.000145066 0.000058857 -0.000005341 0.000025263 -0.000040384 -0.000123882 -0.000031918 0.000033876 0.000013528 0.000077993 0.000002927 -0.000004154 -0.000015104 -0.000022213 -0.000023009 -0.000014642 0.000179913 0.000073515 -0.000826158 0.000093842 0.000079179 -0.000014247 -0.000021210 0.000065042 0.000052599 -0.000067071 0.000161506 0.000040983 0.000003749 -0.000003097 0.000009446 0.000009481 -0.000002968 -0.000001648 -0.000006261 -0.000004754 0.000000778 -0.000003036 -0.000000997 -0.000000090 0.000000445 0.000003986 -0.000001669 -0.000002591 0.000003466 -0.000003574 -0.000010462 -0.000029261 0.000013934 0.000003150 0.000000577 0.000000006 -0.000000335 0.000002245 0.000003596 -0.000000799 0.000000699 -0.000002901 0.000008760 -0.000005625 0.000001275 0.000055031 0.000000811 0.000077142 0.000010360 0.000006859 -0.000013484 -0.000003836 0.000002401 -0.000000510 0.000000308 0.000004287 -0.000002033 0.000001003 0.000002724 -0.000001297 -0.000000842 0.000001083 -0.000002215 0.000000366 0.000002461 -0.000002437 249.61159999999984 AuxInfo=1/0/N:18,16,17,14,15,7,8,12,6,13,10,11,9,1,5,3,4,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:30ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s3;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000179077 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61159999999984 0 1 AuxInfo=1/0/N:18,16,17,14,15,7,8,12,6,13,10,11,9,1,5,3,4,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:30ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s3;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12131.inp" -scrdir="/scratch/" chk=000179077-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 000179077 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000849 0.000125 0.109133 0.031257 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.353896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.1482639687 212 492 212 68 68 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 0 249.61159999999984 AuxInfo=1/0/N:18,16,17,14,15,7,8,12,6,13,10,11,9,1,5,3,4,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:30ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s3;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239978 0.000000 4.723346 2.333618 0.000000 2.793538 4.376397 4.642126 0.000000 4.004783 4.729825 4.327035 1.407814 0.000000 5.749672 2.839408 1.445277 6.040449 5.765247 0.000000 6.803610 4.128988 2.596369 7.099554 6.765267 1.535429 0.000000 7.202627 4.309043 2.582744 7.159918 6.640431 1.529884 1.543856 0.000000 3.415529 1.270680 1.392529 3.713809 3.769309 2.480605 3.749967 3.837275 0.000000 2.870667 2.431666 2.421070 2.266232 2.327256 3.786645 4.935160 4.966220 1.488794 0.000000 1.778262 3.066620 3.739875 1.389118 2.300371 5.033397 6.144892 6.311030 2.592891 1.407173 0.000000 3.986256 3.750434 3.009528 2.187264 1.360072 4.436592 5.467394 5.284704 2.638107 1.433491 2.236301 0.000000 3.333175 5.621786 6.066564 1.438831 2.444785 7.455584 8.486790 8.594896 5.091221 3.682623 2.572937 3.546358 0.000000 3.288264 5.975868 6.881095 2.483835 3.663076 8.188761 9.317475 9.428457 5.724970 4.470217 3.176231 4.620964 1.414548 0.000000 4.575365 6.771949 6.867130 2.448638 2.880364 8.295200 9.187211 9.319449 6.082396 4.625364 3.719541 4.157527 1.415077 2.459842 0.000000 4.500321 7.356341 8.264906 3.764828 4.817383 9.582855 10.677584 10.818294 7.123723 5.853309 4.555099 5.907049 2.438155 1.411901 2.827826 0.000000 5.508933 8.013211 8.253089 3.741539 4.253841 9.673310 10.565518 10.723108 7.412365 5.971617 4.947860 5.552268 2.439183 2.830849 1.409991 2.445055 0.000000 5.481570 8.272008 8.875955 4.259162 5.061336 10.256159 11.248532 11.410566 7.867906 6.493681 5.291016 6.301690 2.820738 2.453381 2.451246 1.413459 1.414719 0.000000 5.583951 2.417425 2.094005 6.287085 6.205118 1.092272 2.260858 2.267452 2.576422 4.039542 5.138557 4.925967 7.664554 8.224472 8.645415 9.624603 9.984534 10.428134 0.000000 7.298354 4.565015 3.485372 7.920845 7.706880 2.265038 1.093311 2.282781 4.453473 5.746907 6.865425 6.425403 9.282674 10.029996 10.037822 11.385524 11.393629 12.014404 2.557429 0.000000 6.860522 4.584581 2.807599 6.942678 6.541767 2.264310 1.094822 2.268696 3.992553 4.938694 6.111326 5.318405 8.286279 9.228903 8.840814 10.542926 10.208241 10.990261 3.147782 1.837977 0.000000 7.512645 4.858587 2.794163 7.052671 6.334164 2.263207 2.268456 1.095508 4.135516 4.998164 6.393704 5.011150 8.476835 9.422046 9.074672 10.786138 10.484394 11.271443 3.160489 3.165546 2.556633 0.000000 7.920197 4.840699 3.470298 8.014027 7.523358 2.261102 2.282992 1.093254 4.579818 5.794142 7.117359 6.164122 9.450961 10.205848 10.242890 11.609730 11.640843 12.271343 2.570807 2.601479 3.166485 1.834973 0.000000 5.140668 3.233982 1.021218 4.538679 3.963379 2.133456 2.876932 2.795645 2.090754 2.550117 3.902265 2.653703 5.949621 6.934719 6.563201 8.277109 7.969789 8.736427 3.006813 3.905914 2.755783 2.620652 3.806193 0.000000 5.026821 4.269347 2.965299 3.218025 2.109164 4.282539 5.218345 4.827911 3.067462 2.279115 3.304556 1.089572 4.501579 5.619789 4.939521 6.865273 6.321079 7.170461 4.928280 6.253319 5.044142 4.360318 5.701554 2.360339 0.000000 2.771607 5.393429 6.610104 2.728582 3.983320 7.823331 9.038042 9.120275 5.345600 4.272831 2.978919 4.686972 2.184131 1.093007 3.451311 2.176805 3.923517 3.442775 7.723923 9.686090 9.071873 9.215651 9.818035 6.817734 5.708880 0.000000 5.035095 6.831909 6.556600 2.646885 2.584560 7.991583 8.770873 8.893360 5.975813 4.528135 3.911070 3.817502 2.169688 3.441868 1.093167 3.920737 2.188201 3.449819 8.470855 9.672001 8.332157 8.551524 9.859991 6.105373 4.435838 4.343516 0.000000 4.928510 7.846991 8.986338 4.649215 5.765277 10.246759 11.390524 11.530650 7.767435 6.595991 5.263497 6.779570 3.428795 2.169634 3.922896 1.095118 3.439465 2.179774 10.188600 12.045243 11.323167 11.564066 12.270621 9.089325 7.757032 2.497364 5.015728 0.000000 6.497664 8.917388 8.967054 4.616167 4.915847 10.396686 11.202496 11.371808 8.233592 6.782163 5.859806 6.224894 3.430434 3.926005 2.169518 3.439299 1.095181 2.180860 10.786754 12.057834 10.763062 11.060385 12.323498 8.587294 6.887423 5.018593 2.518068 4.347555 0.000000 6.455358 9.327321 9.968179 5.354297 6.126881 11.345816 12.327404 12.504266 8.952995 7.586838 6.369939 7.385167 3.915895 3.444679 3.443043 2.179947 2.181533 1.095162 11.508114 13.084396 12.053859 12.359797 13.366366 9.823537 8.234653 4.346016 4.357335 2.513330 2.515141 0.000000 C13H12ClN3O 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 0 249.61159999999984 AuxInfo=1/0/N:18,16,17,14,15,7,8,12,6,13,10,11,9,1,5,3,4,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1/rA:30ClO1NNN2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3;s6;s6s7;s2s3;s9;s1s4s10;s5s10;s4;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s3;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0995412 0.1631351 0.1470891 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= 9316 NPrTT= 47384 LenC2= 7861 LenP2D= 25247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.51D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1200.67844416547 -1199.86093772162 0.817506443842 -1200.69087846165 -0.829940740021 -1200.98771564448 -0.296837182832 -1200.99169068454 -0.003975040060 -1201.01104904372 -0.019358359182 -1201.01293763615 -0.001888592432 -1201.01312889658 -0.000191260432 -1201.01328547171 -0.000156575124 -1201.01333715367 -0.000051681960 -1201.01336075180 -0.000023598131 -1201.01345447251 -0.000093720710 -1201.01345360415 0.000000868358 -1201.01345477030 -0.000001166146 -1201.01345486850 -0.000000098204 -1201.01345494779 -0.000000079288 -1201.01345495285 -0.000000005060 -1201.01345495325 -0.000000000398 -1201.01345495327 -0.000000000025 -1201.01345495330 -0.000000000032 -1201.01345495 20 1.196190428987e+03 -5.440527173932e+03 1.732175026023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735123. 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= 22578 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= 1.05D-14 1.08D-09 XBig12= 4.97D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.58D+02 2.22D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.02D+00 1.25D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 9.31D-04 2.47D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 1.60D-07 3.45D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.33D-11 3.11D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 2.27D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.057 9.415 165.453 4.622 -7.454 94.267 432.787 21.937 375.777 12.718 -24.965 156.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.200S 2017-12-12T12:36:22.000+01:00 -100.73032 -18.73021 -14.10500 -14.04328 -14.03324 -10.00961 -10.00833 -9.96937 -9.94777 -9.94668 -9.93526 -9.92474 -9.92197 -9.92173 -9.92136 -9.92036 -9.91148 -9.90877 -9.20911 -7.03573 -7.02089 -7.01995 -0.98938 -0.94492 -0.85665 -0.82404 -0.81120 -0.77694 -0.76694 -0.72379 -0.69255 -0.68668 -0.61883 -0.58710 -0.57064 -0.55335 -0.55015 -0.54205 -0.52304 -0.49859 -0.47623 -0.45795 -0.44846 -0.43671 -0.43067 -0.42433 -0.40547 -0.40071 -0.39472 -0.38852 -0.36922 -0.36504 -0.34313 -0.34225 -0.33477 -0.33318 -0.32274 -0.31380 -0.29869 -0.29393 -0.27216 -0.27130 -0.25812 -0.24109 -0.22901 -0.22401 -0.20429 -0.20171 -0.07581 -0.05195 -0.04959 -0.03305 -0.02704 0.04922 0.05047 0.07891 0.07913 0.08059 0.08970 0.09954 0.10453 0.11064 0.11388 0.12114 0.12463 0.13538 0.14410 0.14632 0.15544 0.17287 0.18382 0.19825 0.20476 0.21217 0.22285 0.22752 0.23222 0.23688 0.24342 0.25882 0.26137 0.26514 0.26693 0.27110 0.27664 0.28169 0.29292 0.29424 0.30057 0.31093 0.31678 0.32335 0.33236 0.33728 0.34351 0.34912 0.35506 0.36454 0.36933 0.37443 0.37811 0.38016 0.39064 0.40136 0.40638 0.40870 0.41265 0.41656 0.42691 0.43918 0.44637 0.45011 0.46119 0.46945 0.48111 0.50111 0.51394 0.52583 0.54377 0.55291 0.55423 0.58471 0.60383 0.60961 0.61357 0.62417 0.63399 0.65456 0.66807 0.69113 0.69511 0.70793 0.73208 0.73748 0.76660 0.80439 0.81365 0.85486 0.86096 0.89121 0.89428 0.90323 0.90539 0.91705 0.93121 0.93792 0.94812 0.95729 0.98631 0.99192 1.03069 1.05415 1.07637 1.09598 1.10135 1.11146 1.13136 1.15292 1.16136 1.17681 1.18896 1.20996 1.21305 1.24161 1.30247 1.42402 1.44140 1.45553 1.48268 1.70383 5.86880 5.88834 5.92089 8.87604 22.26440 22.32247 22.43240 22.51965 22.54283 22.55743 22.57956 22.58943 22.60154 22.61715 22.65825 22.69209 22.75514 31.46319 31.47017 31.48817 41.56579 217.79378 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 Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.069327 -0.270807 -0.376333 -0.209063 -0.032966 -0.095620 -0.481762 -0.500196 0.216133 0.249065 -0.280873 -0.430119 0.484510 -0.358594 -0.369046 -0.209152 -0.206046 -0.240777 0.278018 0.249535 0.234323 0.230866 0.248624 0.300971 0.263771 0.265161 0.270415 0.233224 0.233187 0.234224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N N C C C C C C C C C C C C C 0.069327 -0.270807 -0.075362 -0.209063 -0.032966 0.182398 0.002096 -0.020706 0.216133 0.249065 -0.280873 -0.166349 0.484510 -0.093432 -0.098631 0.024072 0.027141 -0.006553 0.00000 2.23039895e-01 -1.15031741e+00 4.24476612e-01 2.82057136e+02 9.41512761e+00 1.65452774e+02 4.62234624e+00 -7.45392841e+00 9.42666482e+01 -7.6832 -0.0017 -0.0003 0.0015 1.3300 3.5103 13.0336 27.8783 43.3415 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 2.2033 27.8772 43.3282 48.0276 63.1446 87.7791 121.5062 164.6850 187.2926 234.9257 239.3503 243.1980 313.8333 344.1208 377.7199 407.8367 414.3686 437.8582 480.3838 531.0644 538.9251 560.0750 609.9236 636.8026 641.7563 688.3679 695.8544 739.1396 751.6120 768.2366 783.4446 797.6047 838.1747 844.4197 857.0066 915.7863 920.7652 930.1458 952.4147 976.1295 989.6735 995.9269 1016.7900 1031.6428 1037.8474 1051.8002 1057.6210 1090.1909 1110.9019 1148.8390 1162.7424 1174.4575 1176.6107 1188.1690 1201.3409 1222.6198 1249.8059 1314.7125 1325.5445 1351.9026 1382.6745 1387.0674 1399.6651 1439.7590 1447.2248 1464.6246 1488.8511 1497.0950 1532.4197 1599.0214 1600.0305 1611.5334 3091.0549 3100.6302 3135.4673 3147.2502 3163.3151 3170.3411 3177.9863 3183.3662 3191.0502 3208.7551 3210.9018 3548.0974 2.8745 5.6476 5.7860 5.7441 4.5392 4.1273 5.7693 7.2027 6.0868 5.9039 5.4272 8.7995 6.2327 5.3144 3.8294 2.8904 2.5208 8.3449 5.1477 3.9635 1.5249 4.0918 6.6847 5.7404 8.7325 6.2294 2.0633 5.3954 1.1717 1.6827 4.7648 1.5289 1.4603 1.2468 2.2647 2.8629 1.7430 2.8968 3.4333 1.3819 6.2379 1.3237 3.9382 2.3627 1.4964 3.0096 1.2717 1.6118 1.1734 2.3468 1.4008 1.0759 2.4216 1.1692 2.6299 1.8285 2.2456 2.5367 1.4965 2.0592 4.5899 9.3791 5.8638 1.0873 2.3539 1.2789 2.5106 2.3358 7.0904 6.7530 7.0519 6.1105 1.0523 1.0623 1.0855 1.0902 1.0953 1.0918 1.0954 1.0988 1.1167 1.0973 1.1134 1.0774 0.0000 0.0026 0.0064 0.0078 0.0107 0.0187 0.0502 0.1151 0.1258 0.1920 0.1832 0.3066 0.3617 0.3708 0.3219 0.2833 0.2550 0.9426 0.6999 0.6586 0.2609 0.7562 1.4652 1.3715 2.1190 1.7391 0.5886 1.7367 0.3900 0.5851 1.7231 0.5731 0.6045 0.5238 0.9800 1.4147 0.8707 1.4767 1.8349 0.7758 3.5998 0.7735 2.3989 1.4815 0.9497 1.9617 0.8381 1.1287 0.8532 1.8249 1.1158 0.8744 1.9753 0.9725 2.2363 1.6104 2.0666 2.5834 1.5492 2.2174 5.1700 10.6318 6.7682 1.3279 2.9048 1.6164 3.2789 3.0845 9.8102 10.1732 10.6368 9.3498 5.9239 6.0171 6.2878 6.3622 6.4575 6.4653 6.5183 6.5605 6.6997 6.6565 6.7630 7.9912 0.7137 4.7318 2.5582 1.3944 1.0358 0.3485 0.2679 1.8006 1.2488 5.0750 4.9684 3.0970 10.1013 2.2297 3.2256 0.4685 3.2135 0.7594 1.6612 37.1376 45.0804 14.3883 0.6035 11.2726 9.6513 5.0922 40.7914 11.1911 1.6608 67.3369 26.8639 18.1438 15.8647 0.3613 13.4088 20.1989 22.5210 56.2250 33.1343 0.3883 0.2988 0.2282 4.5692 5.8461 7.7137 5.6118 12.7675 7.3061 1.4766 2.3246 1.1787 0.9774 12.3183 2.3622 21.9642 2.3866 129.4810 17.7586 0.4612 67.4113 44.1952 0.4649 48.0888 9.1386 7.2966 9.6465 178.9294 101.9979 332.9543 43.5674 144.1617 19.4583 20.1754 9.0275 0.1199 13.9717 30.8420 5.9471 5.4493 2.9308 0.9704 1.9532 28.0916 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