Gaussian 09 GINC-KIMIK2035 CBGUSER 000245637 EM64L-G09RevD.01 1-Feb-2018 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 315.13359999999983 0 1 AuxInfo=1/0/N:15,16,10,14,13,18,17,19,8,20,7,12,9,11,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:30ClClSO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s7;s7;s4s5s7;s1s8;s8;s9;s10;s14s15;s12;s13;s6s8;s2s17s18;s10;s13;s14;s15;s16;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3482.inp" -scrdir="/scratch/" chk=000245637.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 000245637 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 10 10 12 13 13 14 14 15 15 16 17 17 18 18 19 12 20 9 30 11 6 11 29 19 9 10 11 12 13 19 14 15 21 17 18 22 16 23 16 24 25 20 26 20 27 28 1.7248 1.7227 1.7579 1.3516 1.2043 1.3657 1.4306 1.0294 1.3071 1.3996 1.4014 1.5027 1.4063 1.4089 1.474 1.3954 1.3979 1.0926 1.3964 1.3955 1.0961 1.3995 1.0888 1.3991 1.0898 1.0908 1.3962 1.0914 1.3977 1.091 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 11 5 9 9 10 12 12 13 3 3 7 7 7 15 4 4 5 1 1 8 8 8 18 9 9 16 10 10 16 14 14 15 12 12 20 13 13 20 6 6 8 2 2 17 3 5 5 5 6 7 7 7 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 19 19 19 20 20 20 30 11 29 29 19 10 11 11 13 19 19 7 14 14 15 21 21 5 7 7 8 17 17 18 22 22 16 23 23 16 24 24 15 25 25 20 26 26 20 27 27 8 28 28 17 18 18 100.0724 118.1839 121.6844 119.9908 119.4491 119.5421 122.004 118.3945 118.1294 120.7313 121.1383 116.5374 122.529 120.933 119.864 119.8096 120.3249 124.0658 124.5968 111.2967 120.1598 117.7204 122.1182 120.9144 119.1956 119.888 119.1773 121.2565 119.5655 120.0888 119.8533 120.0566 120.392 119.6966 119.9111 117.8689 121.0272 121.1036 119.0066 120.4485 120.5447 117.7723 126.1611 116.0662 118.8593 119.181 121.9597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 11 29 6 6 29 29 5 5 10 10 11 11 9 9 11 11 9 9 10 10 13 13 19 19 12 12 19 19 12 12 13 13 3 3 7 7 7 7 21 21 1 1 8 8 8 8 22 22 9 9 23 23 10 10 24 24 12 12 26 26 13 13 27 27 3 3 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 6 6 11 11 11 11 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 7 14 19 19 4 7 4 7 8 28 3 14 3 14 15 21 15 21 4 5 4 5 1 17 1 17 18 22 18 22 6 28 6 28 16 23 16 23 16 24 16 24 20 26 20 26 20 27 20 27 15 25 15 25 14 25 14 25 2 18 2 18 2 17 2 17 176.6911 -3.6 -175.3377 0.3432 -0.3071 -178.0762 -176.0637 6.1672 -179.3628 0.8873 179.3619 -0.3519 2.2103 -177.5036 0.6403 -178.9138 177.8946 -1.6594 113.3216 -68.9235 -63.8615 113.8935 178.9461 -0.5866 -1.4074 179.0599 0.5107 -178.975 -179.1343 1.3801 153.6883 -26.5365 -26.676 153.0992 -179.7723 -0.0812 -0.0759 179.6152 -0.5044 179.8995 179.0473 -0.5487 -179.3171 0.4824 0.2265 -179.974 -0.0864 -179.9314 179.3957 -0.4492 0.216 179.9977 -179.4804 0.3013 0.0738 -179.7074 179.669 -0.1122 -179.8512 0.2245 0.3494 -179.5748 179.7826 -0.2934 -0.3726 179.5514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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= 11628 NPrTT= 57738 LenC2= 9088 LenP2D= 28089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.69D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00619 0.00926 0.01309 0.01466 0.01714 0.01753 0.01779 0.01982 0.02031 0.02059 0.02067 0.02077 0.02098 0.02102 0.02107 0.02111 0.02116 0.02127 0.02133 0.02136 0.02138 0.02214 0.02325 0.02635 0.04384 0.05657 0.15103 0.15527 0.15976 0.15984 0.16000 0.16001 0.16003 0.16010 0.16109 0.16515 0.18130 0.21842 0.21993 0.22076 0.22381 0.22666 0.24078 0.24386 0.24610 0.24834 0.24990 0.25017 0.25246 0.25354 0.25939 0.26220 0.27631 0.30609 0.32103 0.33106 0.33757 0.34120 0.34520 0.34685 0.34720 0.34788 0.34846 0.34982 0.35365 0.38505 0.39943 0.41491 0.41808 0.42178 0.42884 0.44009 0.44947 0.45492 0.45560 0.45950 0.46168 0.46421 0.48874 0.52296 0.59293 0.65934 0.93028 RFO step: Lambda=-5.89717344D-08. 1 2 3 0.00174465 0.00000123 0.00000000 0.00000090 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.46069 3.43574 3.50598 2.61476 2.38080 2.60404 2.65806 1.95505 2.49223 2.69552 2.69041 2.86693 2.68390 2.69888 2.77206 2.67754 2.65661 2.06846 2.65958 2.65425 2.06808 2.66341 2.07112 2.67163 2.06815 2.06962 2.65949 2.06398 2.66820 2.06586 2.08748 1.67157 2.09418 2.10530 2.08343 2.04495 2.06020 2.23390 1.98880 2.03947 2.13684 2.10687 2.12194 2.06447 2.09504 2.12762 2.03984 2.11571 2.14288 2.11745 2.02113 2.10208 2.03684 2.14426 2.12642 2.04716 2.10960 2.10745 2.09460 2.08105 2.08327 2.09707 2.10285 2.09222 2.08584 2.10497 2.05691 2.11027 2.11600 2.07158 2.10893 2.10268 2.08429 2.14941 2.04949 2.07147 2.08399 2.12772 2.85738 -0.34760 3.11122 -0.05606 -0.08059 3.12327 3.08636 0.00703 3.13573 -0.00645 3.05744 -0.01967 -0.05701 -3.13412 0.03172 -3.10220 -3.13328 0.01599 2.65282 -0.55005 -0.46255 2.61776 -3.14159 0.00053 0.00161 -3.13946 -0.00071 -3.14157 3.13931 -0.00155 -3.14053 0.00162 0.00273 -3.13831 -3.08844 0.03900 -0.00923 3.11820 -0.01435 3.12998 3.11924 -0.01962 -3.14100 0.00041 0.00009 3.14151 0.00027 -3.14127 3.14110 -0.00043 0.02720 -3.13324 -3.10034 0.02240 -0.01546 -3.13799 3.12338 0.00085 3.14063 -0.00057 -0.00078 3.14120 -3.14080 0.00040 0.00073 -3.14125 0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00007 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00004 0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00009 0.00002 0.00007 0.00009 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00007 -0.00003 0.00007 -0.00005 -0.00004 0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00002 -0.00006 0.00007 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00004 -0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00007 -0.00002 0.00000 -0.00002 0.00003 -0.00087 -0.00063 0.00007 0.00037 0.00023 -0.00004 -0.00007 -0.00034 0.00021 0.00021 0.00036 0.00012 0.00013 -0.00011 -0.00014 -0.00012 0.00006 0.00008 0.00001 0.00027 -0.00022 0.00004 0.00005 0.00003 0.00014 0.00011 -0.00002 -0.00002 -0.00011 -0.00011 0.00038 0.00039 0.00047 0.00048 -0.00025 -0.00023 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00006 -0.00001 0.00005 -0.00009 -0.00001 -0.00011 -0.00004 0.00007 0.00000 0.00011 0.00003 -0.00003 -0.00003 -0.00005 -0.00005 0.00003 0.00003 -0.00003 -0.00003 0.00005 -0.00002 0.00007 0.00004 -0.00009 0.00003 0.00011 0.00000 0.00001 -0.00002 -0.00002 0.00009 -0.00001 -0.00003 0.00009 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00014 0.00000 0.00002 -0.00002 0.00019 -0.00005 0.00022 -0.00017 0.00002 0.00001 -0.00003 0.00006 -0.00006 0.00000 0.00008 -0.00003 -0.00004 -0.00002 -0.00008 0.00008 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00004 0.00004 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00007 -0.00001 -0.00006 0.00003 0.00002 -0.00005 -0.00128 -0.00145 -0.00057 -0.00037 -0.00009 0.00027 -0.00029 0.00007 0.00029 0.00025 0.00003 0.00020 0.00019 0.00036 0.00000 -0.00005 -0.00014 -0.00018 0.00118 0.00083 0.00134 0.00098 -0.00008 0.00002 -0.00006 0.00004 -0.00003 -0.00001 -0.00005 -0.00003 0.00045 0.00049 0.00047 0.00051 -0.00006 -0.00015 -0.00022 -0.00031 -0.00016 -0.00009 -0.00011 -0.00005 0.00011 0.00008 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00014 0.00008 0.00014 0.00020 0.00007 0.00013 -0.00008 -0.00003 -0.00004 0.00000 0.00006 0.00002 0.00007 0.00002 0.00004 -0.00004 0.00009 -0.00004 -0.00016 0.00004 0.00015 0.00000 0.00000 -0.00003 -0.00002 0.00012 -0.00001 -0.00002 0.00011 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00017 -0.00008 0.00004 0.00005 0.00028 -0.00007 0.00020 -0.00012 0.00001 0.00001 -0.00001 0.00007 -0.00013 0.00007 0.00005 0.00004 -0.00009 -0.00006 -0.00007 0.00012 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00006 -0.00009 0.00003 0.00000 -0.00003 -0.00216 -0.00208 -0.00050 0.00001 0.00014 0.00023 -0.00036 -0.00027 0.00050 0.00046 0.00039 0.00032 0.00031 0.00024 -0.00014 -0.00017 -0.00007 -0.00010 0.00119 0.00110 0.00111 0.00102 -0.00003 0.00004 0.00008 0.00015 -0.00006 -0.00003 -0.00016 -0.00014 0.00083 0.00087 0.00094 0.00099 -0.00031 -0.00037 -0.00024 -0.00030 -0.00012 -0.00009 -0.00009 -0.00006 0.00008 0.00007 0.00001 0.00000 0.00001 0.00007 -0.00001 0.00005 -0.00003 -0.00002 0.00003 0.00004 0.00021 0.00020 0.00017 0.00016 -0.00011 -0.00006 -0.00010 -0.00005 0.00009 0.00005 0.00004 -0.00001 3.46074 3.43569 3.50607 2.61472 2.38064 2.60407 2.65821 1.95505 2.49222 2.69549 2.69038 2.86705 2.68389 2.69886 2.77217 2.67755 2.65665 2.06846 2.65959 2.65427 2.06808 2.66344 2.07111 2.67160 2.06815 2.06962 2.65950 2.06398 2.66821 2.06587 2.08746 1.67140 2.09410 2.10534 2.08347 2.04523 2.06013 2.23410 1.98868 2.03948 2.13685 2.10686 2.12200 2.06434 2.09511 2.12767 2.03988 2.11562 2.14282 2.11739 2.02126 2.10210 2.03680 2.14428 2.12640 2.04719 2.10959 2.10743 2.09466 2.08100 2.08327 2.09705 2.10286 2.09219 2.08587 2.10497 2.05690 2.11027 2.11601 2.07161 2.10891 2.10266 2.08432 2.14947 2.04940 2.07150 2.08399 2.12770 2.85523 -0.34968 3.11071 -0.05605 -0.08045 3.12350 3.08600 0.00676 3.13623 -0.00599 3.05783 -0.01935 -0.05670 -3.13387 0.03158 -3.10237 -3.13335 0.01588 2.65401 -0.54895 -0.46144 2.61878 3.14157 0.00057 0.00169 -3.13931 -0.00076 3.14158 3.13915 -0.00169 -3.13970 0.00249 0.00367 -3.13732 -3.08875 0.03862 -0.00947 3.11791 -0.01447 3.12989 3.11915 -0.01967 -3.14092 0.00049 0.00011 3.14151 0.00028 -3.14120 3.14110 -0.00039 0.02717 -3.13326 -3.10031 0.02244 -0.01525 -3.13780 3.12356 0.00101 3.14053 -0.00063 -0.00088 3.14115 -3.14071 0.00044 0.00077 -3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000015 0.009320 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.757185e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 10 10 12 13 13 14 14 15 15 16 17 17 18 18 19 12 20 9 30 11 6 11 29 19 9 10 11 12 13 19 14 15 21 17 18 22 16 23 16 24 25 20 26 20 27 28 1.8313 1.8181 1.8553 1.3837 1.2599 1.378 1.4066 1.0346 1.3188 1.4264 1.4237 1.5171 1.4203 1.4282 1.4669 1.4169 1.4058 1.0946 1.4074 1.4046 1.0944 1.4094 1.096 1.4138 1.0944 1.0952 1.4073 1.0922 1.412 1.0932 1.1046 -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 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 9 6 6 11 5 9 9 10 12 12 13 3 3 7 7 7 15 4 4 5 1 1 8 8 8 18 9 9 16 10 10 16 14 14 15 12 12 20 13 13 20 6 6 8 2 2 17 3 5 5 5 6 7 7 7 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 19 19 19 20 20 20 30 11 29 29 19 10 11 11 13 19 19 7 14 14 15 21 21 5 7 7 8 17 17 18 22 22 16 23 23 16 24 24 15 25 25 20 26 26 20 27 27 8 28 28 17 18 18 95.7741 119.9878 120.6245 119.3715 117.1672 118.041 127.9933 113.9496 116.8531 122.432 120.7148 121.578 118.2854 120.0368 121.9035 116.874 121.221 122.7779 121.3212 115.8025 120.4406 116.7023 122.8571 121.8351 117.2938 120.8711 120.7481 120.0117 119.2353 119.3623 120.1532 120.4843 119.8753 119.5099 120.6059 117.8525 120.9097 121.2378 118.6928 120.8326 120.4746 119.4209 123.1521 117.427 118.6867 119.4038 121.9095 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 11 29 6 6 29 29 5 5 10 10 11 11 9 9 11 11 9 9 10 10 13 13 19 19 12 12 19 19 12 12 13 13 3 3 7 7 7 7 21 21 1 1 8 8 8 8 22 22 9 9 23 23 10 10 24 24 12 12 26 26 13 13 27 3 3 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 6 6 11 11 11 11 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 7 14 19 19 4 7 4 7 8 28 3 14 3 14 15 21 15 21 4 5 4 5 1 17 1 17 18 22 18 22 6 28 6 28 16 23 16 23 16 24 16 24 20 26 20 26 20 27 20 27 15 25 15 25 14 25 14 25 2 18 2 18 2 17 2 163.7161 -19.9162 178.2595 -3.212 -4.6175 178.95 176.8354 0.403 179.664 -0.3697 175.1782 -1.1269 -3.2665 -179.5716 1.8176 -177.7429 -179.5235 0.9159 151.9956 -31.5156 -26.5024 149.9865 180.0004 0.0301 0.0924 -179.8779 -0.0405 180.0013 179.8692 -0.089 -179.9391 0.0927 0.1564 -179.8118 -176.9544 2.2343 -0.5288 178.6599 -0.8224 179.3344 178.7192 -1.1239 -179.966 0.0237 0.0053 179.9951 0.0154 -179.9815 179.972 -0.0248 1.5585 -179.5216 -177.6364 1.2835 -0.8858 -179.7937 178.9568 0.0489 179.945 -0.0327 -0.0447 179.9776 -179.9548 0.0227 0.042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.13359999999983 AuxInfo=1/0/N:15,16,10,14,13,18,17,19,8,20,7,12,9,11,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:30ClClSO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s7;s7;s4s5s7;s1s8;s8;s9;s10;s14s15;s12;s13;s6s8;s2s17s18;s10;s13;s14;s15;s16;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358037 0.000000 7.318652 10.278000 0.000000 6.974570 8.779519 3.803411 0.000000 5.063283 8.065965 3.111568 2.329574 0.000000 4.261387 6.713547 4.105768 2.757895 1.365694 0.000000 7.351571 10.383322 2.692178 2.400721 2.422032 3.694565 0.000000 2.718468 4.519755 6.023503 4.963241 3.649788 2.382542 6.053503 0.000000 7.809597 11.040632 1.757950 3.449296 3.112461 4.408056 1.399602 6.644063 0.000000 8.106403 11.218029 4.008241 3.092701 3.443339 4.638870 1.401387 6.967316 2.420111 0.000000 6.435279 8.971851 2.996817 1.204281 1.430581 2.399415 1.502702 4.777862 2.538953 2.494964 0.000000 1.724827 3.977667 7.139839 6.281359 4.778428 3.626910 7.192547 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2.510987 6.538690 6.881867 7.248862 3.797579 3.792871 0.000000 3.969091 1.722705 8.625939 7.229994 6.365611 5.023715 8.710290 2.797060 9.351564 9.568296 7.327813 2.392053 2.406733 10.697350 10.886154 11.396597 1.396176 1.397667 4.270905 0.000000 8.048206 10.921926 4.855053 3.000480 3.630592 4.618441 2.163302 6.861162 3.410396 1.092567 2.685475 7.905536 7.216803 3.900437 2.165677 3.415493 9.090112 8.485612 5.704407 9.323532 0.000000 4.883523 4.857695 5.850421 4.079817 3.831930 2.580847 5.858070 2.166304 6.517867 6.813509 4.391824 3.408927 1.096106 7.910771 8.155478 8.633463 3.909662 2.161758 2.722954 3.403191 6.660383 0.000000 9.443535 13.002238 2.957471 5.558711 5.170380 6.466389 3.423934 8.576318 2.170041 3.896607 4.706368 9.591087 9.116714 1.088759 3.410626 2.155821 10.922460 10.499686 7.158328 11.307294 4.989063 8.560852 0.000000 9.864492 13.260593 5.633561 5.163035 5.517615 6.735694 3.409955 9.009915 3.877388 2.158356 4.652274 9.987055 9.499231 3.415023 1.089796 2.161593 11.260579 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7.779313 8.145872 4.811829 5.551099 0.000000 4.920514 8.542742 2.898611 3.229216 1.029420 2.098014 2.545139 4.028254 2.907696 3.554238 2.139749 4.967215 4.833779 4.063793 4.543263 4.749884 6.320099 6.208410 2.562484 6.821229 3.926793 4.600329 4.731029 5.445419 5.751520 7.117393 6.948247 2.446771 0.000000 8.211629 11.383612 1.351622 5.097776 4.364129 5.376409 3.678122 7.159568 2.397580 4.817232 4.278287 8.184478 7.620139 2.750133 5.002608 4.149269 9.433480 8.938416 5.872731 9.743880 5.791186 7.094808 2.410908 6.064981 4.786133 10.261572 9.451353 5.653667 3.963442 0.000000 0.6479651 0.0874607 0.0842937 -14.05048 -10.01824 -9.97553 -9.97242 -9.96031 -9.95130 -9.93701 -9.93353 -9.93009 -9.92740 -9.92536 -9.92524 -9.92283 -9.92243 -9.91834 -9.20319 -9.19581 -7.71427 -7.02838 -7.02112 -7.01514 -7.01451 -7.00777 -7.00704 -5.73753 -5.73134 -5.72303 -1.00007 -0.94413 -0.85435 -0.82894 -0.82423 -0.79252 -0.76567 -0.75134 -0.71603 -0.69547 -0.68365 -0.66787 -0.61589 -0.58520 -0.57259 -0.56581 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97441 1.00971 1.08782 0.92678 1.80270 1.78417 1.80216 0.22686 0.22821 0.22750 0.92783 0.69399 0.91455 0.92507 0.54654 0.95604 0.74381 1.22405 0.97435 1.00996 1.08829 0.92472 1.78457 1.80229 1.80210 0.22813 0.22689 0.22758 0.69960 0.92284 0.91294 0.54903 0.91970 0.95711 0.74100 1.22741 0.97689 1.00823 1.07095 0.90914 1.79974 1.80923 1.78952 0.21022 0.20951 0.21183 0.72551 0.83597 0.59515 0.64817 0.92991 0.28712 1.13247 0.85918 0.97959 0.82833 1.31694 1.06886 1.01777 0.40349 0.21654 0.31673 1.15925 0.83103 0.83794 0.72641 0.91088 1.02422 1.14367 0.09860 0.24766 0.41485 1.15985 0.83017 0.90125 0.75365 0.85017 1.10439 0.93009 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1.17431 0.81414 0.76197 0.50690 0.89612 0.89944 0.82333 0.04789 0.22747 0.21829 1.17438 0.81398 0.75776 0.59219 0.81128 0.95328 0.83261 -0.05595 -0.00123 0.24895 0.51447 0.22399 0.50837 0.20799 0.51789 0.24307 0.51720 0.24219 0.51725 0.24468 0.50887 0.21302 0.51236 0.22656 0.51141 0.25297 0.48988 0.20044 0.50829 0.36742 -3.7367 -3.5715 -2.2296 5.6294 -118.7303 -140.8439 -129.5936 10.5323 4.4921 -1.1659 10.9923 -11.1213 0.1290 10.5323 4.4921 -1.1659 -338.2809 50.3866 23.4886 -14.0191 -34.4305 -6.1888 -101.0987 7.5647 5.1705 2.5169 -13366.5462 -1281.5593 -778.7734 140.1529 9.6541 85.5897 -50.2678 -5.2837 -45.7330 -2562.7683 -2306.8723 -387.8770 -18.8451 -3.6991 30.6418 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 0 315.13359999999983 AuxInfo=1/0/N:15,16,10,14,13,18,17,19,8,20,7,12,9,11,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:30ClClSO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s7;s7;s4s5s7;s1s8;s8;s9;s10;s14s15;s12;s13;s6s8;s2s17s18;s10;s13;s14;s15;s16;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531121 0.000000 6.408063 10.475520 0.000000 7.233664 9.024361 4.525592 0.000000 5.203473 8.213061 3.052538 2.341906 0.000000 4.470643 6.858260 4.172833 2.782118 1.377997 0.000000 7.526764 10.607459 2.871991 2.424063 2.477459 3.760810 0.000000 2.829554 4.654018 5.928436 5.051053 3.659212 2.406613 6.125943 0.000000 7.557483 11.225185 1.855285 3.723095 3.079724 4.436789 1.426408 6.625825 0.000000 8.770439 11.559241 4.176510 2.811971 3.671435 4.830001 1.423701 7.217159 2.443546 0.000000 6.596617 9.173834 3.354913 1.259866 1.406584 2.411412 1.517115 4.817900 2.645844 2.466197 0.000000 1.831320 4.085477 6.729722 6.433345 4.832206 3.712754 7.305629 1.420258 7.644424 8.454654 6.096450 0.000000 4.135121 4.099255 6.784011 4.956866 4.223244 2.845317 6.539305 1.428184 7.263256 7.472549 5.082621 2.426790 0.000000 8.792818 12.630199 2.817978 4.858611 4.463979 5.832901 2.462833 8.015516 1.416894 2.805196 3.910129 8.998046 8.668387 0.000000 9.847419 12.919749 4.690725 4.204980 4.890255 6.134161 2.473614 8.504638 2.838245 1.405819 3.794522 9.688511 8.838630 2.443409 0.000000 9.852335 13.412344 4.145932 5.057346 5.207817 6.555165 2.851596 8.853780 2.456832 2.433952 4.360268 9.927820 9.369764 1.409415 1.413765 0.000000 2.766007 2.782553 8.089081 7.487381 6.111527 4.889847 8.587726 2.483308 8.995331 9.689377 7.300994 1.407389 2.830441 10.364696 10.964509 11.267445 0.000000 4.642154 2.796395 8.129525 6.237054 5.627739 4.249855 7.929903 2.475630 8.663203 8.826287 6.458423 2.811567 1.404571 10.070304 10.204279 10.766298 2.464727 0.000000 3.153257 6.120878 4.542122 4.095116 2.301683 1.318830 4.776104 1.466911 5.193816 5.939560 3.594169 2.530534 2.516279 6.570435 7.169514 7.437500 3.831735 3.813222 0.000000 4.078685 1.818114 8.685618 7.376233 6.416315 5.075289 8.834581 2.835911 9.421507 9.827863 7.428057 2.410825 2.422959 10.822979 11.170851 11.621801 1.407340 1.411951 4.302765 0.000000 8.980091 11.274691 5.021562 2.421044 3.875913 4.810366 2.152648 7.156112 3.420230 1.094584 2.567371 8.462131 7.220364 3.899130 2.183959 3.436603 9.609836 8.513485 6.012301 9.606227 0.000000 4.989605 4.975067 6.517338 4.067649 3.792904 2.478348 5.899273 2.161204 6.769248 6.718951 4.393823 3.410120 1.094382 8.157726 8.111359 8.748584 3.924580 2.178973 2.694762 3.425497 6.375713 0.000000 9.061607 13.200802 2.925896 5.833908 5.181003 6.528750 3.456327 8.574389 2.182253 3.900810 4.818212 9.447771 9.336114 1.095989 3.431770 2.167141 10.832310 10.728703 7.123428 11.390578 4.994552 8.907188 0.000000 10.798207 13.669544 5.784780 4.836764 5.808780 6.984956 3.460755 9.355046 3.932632 2.172498 4.637984 10.571608 9.597091 3.438351 1.094416 2.183191 11.814660 10.932531 8.066475 11.952577 2.523015 8.814410 4.338375 0.000000 10.806232 14.492498 4.986084 6.124053 6.282837 7.637866 3.946719 9.916995 3.443675 3.432020 5.455016 10.961166 10.458746 2.169464 2.185134 1.095197 12.313405 11.856629 8.489040 12.697614 4.353353 9.843360 2.484253 2.526562 0.000000 2.877527 2.922241 8.785588 8.513981 7.010948 5.855713 9.485443 3.469816 9.800317 10.622254 8.256952 2.180116 3.922649 11.142034 11.862933 12.096569 1.092209 3.456319 4.709628 2.183526 10.589516 5.016759 11.542945 12.734682 13.121502 0.000000 5.735125 2.930136 8.863512 6.505422 6.266421 4.905383 8.425550 3.466979 9.269424 9.210344 6.918314 3.904744 2.177589 10.667519 10.609907 11.274563 3.451332 1.093207 4.692710 2.180448 8.788969 2.526410 11.383822 11.269768 12.369248 4.355438 0.000000 2.652292 6.708110 4.139503 4.734012 2.569812 2.133763 4.880551 2.205642 5.020993 6.129645 3.973921 2.746101 3.492100 6.323376 7.229987 7.308616 4.151066 4.678318 1.104646 4.916484 6.372555 3.788792 6.741663 8.183778 8.307717 4.842303 5.637448 0.000000 4.937172 8.638336 2.380242 3.252943 1.034567 2.102775 2.615906 3.987866 2.741746 3.927288 2.115722 4.942991 4.826791 4.073673 4.949009 5.003216 6.308574 6.209983 2.523756 6.820904 4.364646 4.578812 4.634310 5.942997 6.023728 7.101724 6.958374 2.322391 0.000000 7.118787 11.598851 1.383672 5.744147 4.277491 5.428196 3.754859 7.056612 2.423462 4.852216 4.545455 7.714948 8.022968 2.707239 5.007303 4.107311 9.093549 9.355279 5.666157 9.812200 5.830584 7.820886 2.311114 6.066787 4.706173 9.696517 10.139217 5.081171 3.465862 0.000000 0.6326106 0.0874881 0.0787411 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= 222 222 222 222 222 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 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= 11628 NPrTT= 57738 LenC2= 8997 LenP2D= 27746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.04D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2040.76712822464 -2040.61378555235 0.153342672285 -2040.98406420848 -0.370278656133 -2041.01488215832 -0.030817949832 -2041.13952263196 -0.124640473640 -2041.14146834492 -0.001945712961 -2041.14266522906 -0.001196884140 -2041.14283230080 -0.000167071744 -2041.14286459436 -0.000032293560 -2041.14291734721 -0.000052752845 -2041.14291683456 0.000000512648 -2041.14291753410 -0.000000699543 -2041.14291780819 -0.000000274094 -2041.14291789818 -0.000000089984 -2041.14291790218 -0.000000004006 -2041.14291790239 -0.000000000204 -2041.14291790242 -0.000000000035 -2041.14291790246 -0.000000000040 -2041.14291790 18 2.035194523363e+03 -8.225188559202e+03 2.444455537499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47014337e+00 -1.40513690e+00 -8.77192966e-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 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009826421 -0.046656115 -0.003079783 0.043932159 0.011749366 0.003428733 0.030566931 0.012528119 -0.023862298 0.016924026 0.063583274 0.030950607 -0.003880266 0.007841537 0.003109461 -0.000154059 0.003745777 0.000072446 0.004520575 0.002091865 0.009251888 -0.013228516 -0.003188383 -0.002377285 -0.006362579 -0.005192791 0.002910282 0.001104664 0.001996056 0.007626846 -0.008311944 -0.066810184 -0.028616198 0.009885113 0.027947451 -0.000323605 -0.004895027 0.010256730 0.001878606 -0.010003061 -0.003259739 -0.000339137 -0.005719059 -0.002104083 0.011391686 -0.009749879 -0.003581154 -0.002426285 0.002853147 -0.003390873 -0.000200538 -0.003571980 0.008969712 0.001058312 0.010646079 0.002371510 0.000581683 -0.021640619 -0.007023343 -0.001805035 0.001461956 0.000761887 0.000863200 -0.000534545 -0.002780156 -0.000325473 -0.001295941 -0.000247203 -0.004606269 -0.001837841 -0.000804864 0.002768839 -0.002904545 -0.000955317 -0.000495581 0.000655316 -0.000714003 0.000134295 0.001145975 0.001503809 -0.000111127 -0.005566683 -0.003115424 0.001260544 -0.002259361 -0.001109996 -0.000249179 -0.011953618 -0.004413466 -0.008469637 0.066810184 0.014796154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2041.16862949916 -2041.16867454047 -0.000045041316 -2041.16867401248 0.000000527992 -2041.16867490921 -0.000000896728 -2041.16867507958 -0.000000170368 -2041.16867510486 -0.000000025283 -2041.16867510583 -0.000000000973 -2041.16867510599 -0.000000000154 -2041.16867510600 -0.000000000015 -2041.16867510599 0.000000000015 -2041.16867511 10 2.034014844466e+03 -8.164800695973e+03 2.414851219160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V V -100.720446 -100.714990 -88.123563 -18.748828 -14.074970 -14.056482 -10.020357 -9.988613 -9.984930 -9.975588 -9.957877 -9.949172 -9.946981 -9.940628 -9.936617 -9.934112 -9.933354 -9.930561 -9.927500 -9.926106 -9.199431 -9.193977 -7.725967 -7.025140 -7.019808 -7.011435 -7.011211 -7.006048 -7.005543 -5.749164 -5.743928 -5.734951 -0.978442 -0.932250 -0.838563 -0.815459 -0.804356 -0.791670 -0.761334 -0.742861 -0.715133 -0.699129 -0.689235 -0.670911 -0.619100 -0.585835 -0.569860 -0.567865 -0.557832 -0.542432 -0.507445 -0.486650 -0.472492 -0.456011 -0.440276 -0.429779 -0.424904 -0.421251 -0.407285 -0.403566 -0.401595 -0.397421 -0.380477 -0.369136 -0.363881 -0.360497 -0.351285 -0.340821 -0.333688 -0.331618 -0.320460 -0.316701 -0.291735 -0.289305 -0.285681 -0.279401 -0.256363 -0.250997 -0.246706 -0.242782 -0.222871 -0.216391 -0.207570 -0.107438 -0.078427 -0.063488 -0.062815 -0.046398 -0.031500 -0.020887 -0.008572 -0.005977 0.001876 0.062562 0.077389 0.085335 0.094433 0.099974 0.115709 0.119679 0.121329 0.130070 0.136292 0.144550 0.152405 0.161950 0.175418 0.186377 0.197016 0.201603 0.213055 0.234256 0.234927 0.245022 0.252330 0.253065 0.263367 0.272266 0.275662 0.280920 0.292988 0.295741 0.310759 0.316658 0.319219 0.325370 0.336403 0.343147 0.348840 0.349880 0.355709 0.360085 0.365922 0.369824 0.373704 0.377473 0.380553 0.382050 0.390177 0.394794 0.396719 0.401924 0.408172 0.411591 0.412855 0.424207 0.437304 0.441346 0.445160 0.454339 0.482721 0.490307 0.496520 0.504284 0.510105 0.525233 0.543098 0.548970 0.557401 0.583698 0.587454 0.595213 0.598821 0.613329 0.615390 0.623874 0.633007 0.649684 0.666114 0.674422 0.678005 0.684181 0.694049 0.705135 0.721221 0.740520 0.747468 0.750428 0.777339 0.793319 0.817663 0.833197 0.847459 0.869944 0.877110 0.895976 0.916363 0.927030 0.945268 0.956404 0.973297 0.976086 0.986371 0.996513 1.017779 1.062551 1.091465 1.095313 1.105612 1.116160 1.137267 1.168397 1.201802 1.212483 1.229868 1.274365 1.283148 1.334495 1.424499 1.449182 1.518578 1.678474 5.082596 5.120124 5.171075 5.857675 5.867967 5.889956 5.896141 5.900171 5.919054 7.394327 8.764326 8.843078 22.236672 22.256884 22.481447 22.489538 22.544724 22.553619 22.563088 22.570170 22.640838 22.647685 22.657075 22.680302 22.754339 22.755731 31.416143 31.523482 41.544990 191.644316 217.659306 217.753311 137.016870 137.016881 121.095913 29.117219 22.044517 22.046553 15.956578 15.955722 15.956632 15.955770 15.953619 15.954186 15.954200 15.953884 15.955002 15.955890 15.954605 15.954359 15.954352 15.955596 21.398159 21.398124 18.390734 20.479274 20.478999 20.497641 20.497346 20.497555 20.497769 17.450907 17.458741 17.472118 2.233591 2.414920 1.837337 1.648211 2.390918 2.157095 2.372171 1.897856 1.731281 1.881948 2.042988 1.959053 1.843152 1.601297 1.680900 1.512606 1.589166 1.785675 1.371725 1.319519 1.396145 1.474633 1.571284 1.455361 1.704498 1.458902 1.391671 1.435446 1.684248 1.329181 1.118060 2.128589 1.543313 1.282215 1.837764 1.588507 1.485043 1.542047 1.805456 1.757713 1.829398 2.222320 1.526162 2.394339 1.740511 1.497875 1.837859 1.580286 1.691043 2.378486 1.821946 1.724724 1.688119 1.444829 1.509310 2.715845 1.729972 1.732746 2.059883 2.763085 2.058312 1.429081 1.951786 1.820666 2.219305 1.460680 1.402871 1.218601 1.242372 1.545027 1.390343 1.651832 1.404627 1.665442 1.447924 1.195365 1.048265 1.274840 1.365786 1.384066 1.400386 1.328539 1.434813 1.584769 1.653995 1.612924 1.369196 1.569419 1.525812 1.652654 2.095787 1.369614 1.462629 1.752056 1.789098 2.070796 1.719261 1.776718 1.818379 1.699931 1.778525 1.627683 1.956370 1.913975 1.948586 1.813730 1.831351 1.797299 1.993556 2.019130 1.818532 2.165184 1.964632 1.848461 2.249283 2.349454 2.405111 2.101284 1.933137 2.299292 2.129070 2.170822 2.738242 2.234493 2.507007 2.989750 2.525365 2.287024 2.258027 2.934310 2.933316 2.188058 2.079119 2.307289 2.953225 2.832069 3.049052 2.593961 2.862867 2.801276 3.137131 2.484906 2.380024 2.717544 2.720929 2.659153 2.655568 2.697981 2.681250 2.704671 2.744763 2.813028 2.697987 2.730508 2.865712 3.058881 2.783449 2.888429 3.050319 2.994963 2.949818 2.975214 3.032774 2.821355 2.850697 2.935591 3.337246 2.745719 2.924452 3.133783 2.851845 2.777652 3.195918 2.789102 2.911025 3.628881 3.033504 2.912141 3.910647 5.153193 13.848066 13.879826 13.869995 16.518989 16.517212 16.542615 16.571903 16.554286 16.517235 29.754360 34.836933 34.892147 57.410313 57.411451 57.408419 57.407678 57.405200 57.405462 57.400504 57.403647 57.392085 57.392947 57.397517 57.398247 57.382392 57.382650 80.095387 80.045765 105.844920 495.227550 561.880912 561.985206 2.034014844466D+03 PT3509.500S Thu Feb 1 05:51:37 2018 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 Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.002178 0.002035 0.014494 -0.139892 -0.394507 0.078674 0.333522 0.522401 -0.379175 -0.362001 0.111434 -0.322491 -0.325613 -0.216121 -0.235099 -0.222767 -0.213789 -0.223512 -0.369848 -0.127260 0.261547 0.283638 0.239041 0.240614 0.238078 0.278114 0.261079 0.235616 0.309676 0.124291 0.00000 -14.05648 -10.02036 -9.98861 -9.98493 -9.97559 -9.95788 -9.94917 -9.94698 -9.94063 -9.93662 -9.93411 -9.93335 -9.93056 -9.92750 -9.92611 -9.19943 -9.19398 -7.72597 -7.02514 -7.01981 -7.01143 -7.01121 -7.00605 -7.00554 -5.74916 -5.74393 -5.73495 -0.97844 -0.93225 -0.83856 -0.81546 -0.80436 -0.79167 -0.76133 -0.74286 -0.71513 -0.69913 -0.68923 -0.67091 -0.61910 -0.58583 -0.56986 -0.56787 -0.55783 -0.54243 -0.50745 -0.48665 -0.47249 -0.45601 -0.44028 -0.42978 -0.42490 -0.42125 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-0.03989 0.07896 0.05437 0.02272 0.10117 0.01668 -0.03202 -0.09972 -0.01822 0.41814 -0.11310 -0.07789 0.14644 -0.25451 0.07134 0.13589 0.01942 0.02105 0.00493 0.04138 0.00962 -0.07981 0.10392 -0.06742 0.35216 -0.00071 0.00050 0.00210 -0.00059 -0.00133 0.00050 -0.25090 -0.00261 -0.00097 -0.00113 0.00060 0.00068 0.02653 0.01439 0.00583 -0.03185 0.00920 -0.00805 -0.00222 0.01852 -0.00145 0.00843 -0.00557 0.00183 0.00301 -0.00833 -0.05196 -0.00055 -0.00023 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97472 1.01012 1.08878 0.93211 1.80234 1.78862 1.79647 0.22722 0.22858 0.22813 0.91905 0.74163 0.83985 0.94598 0.70395 0.85794 0.74384 1.22401 0.97467 1.01027 1.09004 0.92814 1.78300 1.80194 1.80249 0.22876 0.22743 0.22762 0.67293 0.91238 0.91679 0.58106 0.94552 0.96731 0.74104 1.22736 0.97756 1.00821 1.07156 0.92392 1.79979 1.80249 1.79403 0.21045 0.21037 0.21179 0.72123 0.75207 0.64201 0.68406 0.75963 0.49649 1.13254 0.85915 0.97824 0.85591 1.31787 1.03071 1.02133 0.43899 0.27535 0.30934 1.15922 0.83102 0.83517 0.73637 0.91261 1.05344 1.11862 0.11647 0.27757 0.36685 1.15989 0.83012 0.90171 0.77590 0.83852 1.07342 0.95387 -0.05472 0.22543 0.23924 1.17434 0.81392 0.75035 0.47761 0.89560 0.82487 0.88642 -0.03108 0.12327 -0.22266 1.17434 0.81394 0.75692 0.40333 0.90464 0.87577 0.83360 -0.15969 -0.18230 0.02407 1.17445 0.81389 0.73684 0.71158 0.89338 0.82357 0.83824 0.11180 0.23942 -0.02658 1.17442 0.81400 0.75807 0.56092 0.91301 0.77828 0.90908 0.03742 0.20022 0.18483 1.17450 0.81400 0.78851 0.24860 0.89036 0.81254 0.79055 0.10025 0.08996 0.12437 1.17449 0.81384 0.74277 0.73309 0.94272 0.77564 0.81027 0.08352 0.04508 0.16120 1.17439 0.81400 0.75679 0.56665 0.94237 0.86463 0.79910 0.10303 0.13882 0.18560 1.17438 0.81411 0.75336 0.50366 0.88844 0.81120 0.91676 -0.04808 0.22682 0.17232 1.17440 0.81416 0.75509 0.52562 0.91839 0.79034 0.90372 0.05185 0.18975 0.10831 1.17444 0.81414 0.75988 0.52239 0.93297 0.77932 0.88496 0.15218 0.18756 0.01506 1.17434 0.81406 0.75194 0.51081 0.91834 0.87899 0.83286 0.06307 0.10083 0.17190 1.17437 0.81409 0.75288 0.52346 0.90673 0.89037 0.82387 -0.03005 0.16709 0.19531 1.17433 0.81412 0.76351 0.51830 0.89763 0.88366 0.82870 0.04227 0.22331 0.22665 1.17451 0.81399 0.75378 0.63286 0.76943 0.89989 0.86074 -0.04099 0.06146 0.16474 0.50886 0.21067 0.50728 0.19455 0.51489 0.25399 0.51435 0.24457 0.51459 0.24691 0.50686 0.21030 0.51018 0.22686 0.50938 0.25355 0.48377 0.20782 0.49312 0.38039 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 Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.053333 -0.038218 -0.034051 -0.219419 -0.407346 0.056639 0.307369 0.555382 -0.316572 -0.330243 0.166361 -0.282636 -0.345395 -0.212967 -0.231636 -0.222907 -0.217139 -0.218118 -0.372480 -0.090411 0.280476 0.298165 0.231127 0.241082 0.238498 0.282836 0.262963 0.237066 0.308411 0.126495 0.00000 -1.68608746e+00 -1.35963898e+00 -6.85452544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2856 -3.4559 -1.7422 5.7745 -116.5149 -139.5249 -134.6578 11.2383 4.1860 4.5578 13.7176 -9.2924 -4.4252 11.2383 4.1860 4.5578 -404.6016 62.8481 76.2783 -40.0929 -25.8614 22.4192 -82.2783 9.2888 17.5253 -12.3915 -13771.5053 -1073.9058 -1167.6849 -34.5330 21.8951 -77.6820 -380.4051 164.6357 -345.9432 -2612.2950 -2480.2283 -363.2739 42.5404 120.7271 12.1074 0 -2041.1686751 4.645E-9 2.616E-5 10.1987101,-6.9086588,-3.2900512,8.3554233,3.1121603,3.3886065 C01 [X(C14H10Cl2N2O1S1)] -1.6860875 -1.359639 -0.6854525 @ -0.000001422 -0.000013735 -0.000005208 -0.000008036 -0.000003660 0.000002913 0.000022514 0.000010675 0.000000275 -0.000014922 -0.000111223 -0.000058614 0.000010380 -0.000019607 -0.000007860 0.000000300 -0.000020424 -0.000042296 -0.000018499 -0.000018483 -0.000001052 0.000047352 0.000001043 0.000008456 -0.000000409 -0.000007698 -0.000001740 0.000027784 -0.000000649 -0.000026807 -0.000013039 0.000166981 0.000073202 0.000001777 0.000011388 -0.000000474 -0.000016037 -0.000009165 0.000001957 0.000001928 0.000004766 0.000006027 -0.000021865 -0.000002205 0.000006088 -0.000001965 0.000001788 0.000002152 -0.000016504 0.000007349 0.000007533 -0.000010129 -0.000008857 -0.000001843 -0.000006031 0.000018308 0.000016333 0.000029236 -0.000000887 0.000000931 -0.000008302 -0.000001450 0.000003308 0.000002899 0.000000066 0.000000388 -0.000008819 0.000002124 -0.000006780 0.000002058 -0.000001088 0.000002434 -0.000001098 0.000004274 -0.000004714 0.000002824 -0.000006170 -0.000003510 0.000000803 0.000002293 0.000003811 0.000006071 -0.000000374 0.000001108 0.000000100 -0.000002644 0.000011971 -0.000008947 -0.000002733 0.000012011 315.13359999999983 AuxInfo=1/0/N:15,16,10,14,13,18,17,19,8,20,7,12,9,11,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:30ClClSO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s7;s7;s4s5s7;s1s8;s8;s9;s10;s14s15;s12;s13;s6s8;s2s17s18;s10;s13;s14;s15;s16;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000245637 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10Cl2N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.13359999999983 0 1 AuxInfo=1/0/N:15,16,10,14,13,18,17,19,8,20,7,12,9,11,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:30ClClSO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s7;s7;s4s5s7;s1s8;s8;s9;s10;s14s15;s12;s13;s6s8;s2s17s18;s10;s13;s14;s15;s16;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6965.inp" -scrdir="/scratch/" chk=000245637-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 000245637 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000181 0.000041 0.158003 0.031284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088236e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.7659861125 244 556 244 83 83 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 0 315.13359999999983 AuxInfo=1/0/N:15,16,10,14,13,18,17,19,8,20,7,12,9,11,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:30ClClSO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s7;s7;s4s5s7;s1s8;s8;s9;s10;s14s15;s12;s13;s6s8;s2s17s18;s10;s13;s14;s15;s16;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531121 0.000000 6.408063 10.475520 0.000000 7.233663 9.024361 4.525592 0.000000 5.203472 8.213060 3.052538 2.341906 0.000000 4.470642 6.858260 4.172833 2.782118 1.377997 0.000000 7.526764 10.607459 2.871991 2.424063 2.477460 3.760810 0.000000 2.829554 4.654017 5.928437 5.051053 3.659212 2.406613 6.125944 0.000000 7.557482 11.225186 1.855285 3.723095 3.079725 4.436790 1.426408 6.625826 0.000000 8.770439 11.559241 4.176510 2.811971 3.671435 4.830001 1.423701 7.217159 2.443546 0.000000 6.596616 9.173834 3.354914 1.259865 1.406585 2.411411 1.517115 4.817900 2.645845 2.466198 0.000000 1.831320 4.085477 6.729722 6.433344 4.832206 3.712755 7.305630 1.420258 7.644424 8.454654 6.096449 0.000000 4.135120 4.099256 6.784011 4.956865 4.223244 2.845317 6.539305 1.428183 7.263257 7.472549 5.082621 2.426789 0.000000 8.792817 12.630199 2.817978 4.858610 4.463979 5.832901 2.462832 8.015516 1.416893 2.805196 3.910129 8.998045 8.668386 0.000000 9.847418 12.919749 4.690725 4.204980 4.890255 6.134161 2.473614 8.504638 2.838245 1.405819 3.794522 9.688511 8.838630 2.443409 0.000000 9.852334 13.412344 4.145932 5.057345 5.207817 6.555165 2.851595 8.853781 2.456831 2.433952 4.360268 9.927819 9.369764 1.409415 1.413765 0.000000 2.766006 2.782554 8.089081 7.487381 6.111527 4.889847 8.587726 2.483307 8.995331 9.689377 7.300993 1.407389 2.830441 10.364695 10.964509 11.267445 0.000000 4.642154 2.796396 8.129525 6.237053 5.627738 4.249855 7.929903 2.475629 8.663203 8.826287 6.458422 2.811567 1.404570 10.070303 10.204278 10.766298 2.464728 0.000000 3.153257 6.120878 4.542122 4.095115 2.301682 1.318830 4.776104 1.466912 5.193816 5.939559 3.594169 2.530535 2.516279 6.570434 7.169513 7.437499 3.831735 3.813221 0.000000 4.078684 1.818114 8.685619 7.376233 6.416315 5.075290 8.834582 2.835911 9.421507 9.827863 7.428057 2.410825 2.422959 10.822980 11.170851 11.621801 1.407340 1.411952 4.302766 0.000000 8.980091 11.274691 5.021562 2.421044 3.875913 4.810365 2.152648 7.156112 3.420231 1.094585 2.567371 8.462131 7.220364 3.899129 2.183958 3.436602 9.609836 8.513484 6.012301 9.606227 0.000000 4.989604 4.975068 6.517338 4.067649 3.792903 2.478348 5.899273 2.161203 6.769248 6.718951 4.393823 3.410120 1.094382 8.157726 8.111359 8.748584 3.924581 2.178973 2.694762 3.425498 6.375712 0.000000 9.061607 13.200802 2.925896 5.833908 5.181003 6.528750 3.456327 8.574390 2.182252 3.900810 4.818213 9.447771 9.336114 1.095989 3.431770 2.167140 10.832309 10.728702 7.123428 11.390579 4.994552 8.907187 0.000000 10.798207 13.669544 5.784779 4.836764 5.808780 6.984956 3.460754 9.355046 3.932632 2.172497 4.637983 10.571608 9.597091 3.438350 1.094416 2.183191 11.814660 10.932530 8.066475 11.952577 2.523015 8.814409 4.338375 0.000000 10.806232 14.492497 4.986083 6.124053 6.282837 7.637865 3.946718 9.916995 3.443674 3.432020 5.455016 10.961166 10.458746 2.169464 2.185135 1.095197 12.313404 11.856629 8.489039 12.697614 4.353353 9.843359 2.484252 2.526562 0.000000 2.877528 2.922241 8.785588 8.513981 7.010948 5.855714 9.485444 3.469816 9.800318 10.622255 8.256952 2.180116 3.922649 11.142034 11.862933 12.096569 1.092209 3.456319 4.709628 2.183526 10.589516 5.016759 11.542945 12.734682 13.121502 0.000000 5.735125 2.930136 8.863513 6.505423 6.266421 4.905383 8.425551 3.466978 9.269425 9.210345 6.918314 3.904744 2.177589 10.667519 10.609907 11.274563 3.451333 1.093207 4.692710 2.180448 8.788970 2.526411 11.383823 11.269769 12.369248 4.355438 0.000000 2.652291 6.708111 4.139503 4.734011 2.569812 2.133763 4.880551 2.205643 5.020994 6.129645 3.973921 2.746101 3.492099 6.323376 7.229987 7.308616 4.151066 4.678319 1.104647 4.916484 6.372554 3.788792 6.741663 8.183777 8.307717 4.842304 5.637448 0.000000 4.937171 8.638336 2.380242 3.252942 1.034567 2.102775 2.615906 3.987866 2.741747 3.927288 2.115723 4.942991 4.826791 4.073673 4.949009 5.003216 6.308574 6.209982 2.523756 6.820904 4.364646 4.578812 4.634310 5.942997 6.023728 7.101724 6.958375 2.322391 0.000000 7.118787 11.598850 1.383671 5.744146 4.277491 5.428195 3.754858 7.056612 2.423461 4.852216 4.545455 7.714948 8.022968 2.707239 5.007303 4.107310 9.093548 9.355279 5.666157 9.812200 5.830583 7.820885 2.311114 6.066786 4.706172 9.696517 10.139217 5.081171 3.465861 0.000000 C14H10Cl2N2OS 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 0 315.13359999999983 AuxInfo=1/0/N:15,16,10,14,13,18,17,19,8,20,7,12,9,11,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1/rA:30ClClSO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s7;s7;s4s5s7;s1s8;s8;s9;s10;s14s15;s12;s13;s6s8;s2s17s18;s10;s13;s14;s15;s16;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6326106 0.0874881 0.0787411 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= 11628 NPrTT= 57738 LenC2= 8997 LenP2D= 27746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.04D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2040.80898818263 -2040.02042114588 0.788567036750 -2040.86233439066 -0.841913244777 -2041.12539982897 -0.263065438315 -2041.13767312711 -0.012273298136 -2041.16542874663 -0.027755619524 -2041.16804114506 -0.002612398433 -2041.16846187175 -0.000420726687 -2041.16854225928 -0.000080387530 -2041.16855152035 -0.000009261074 -2041.16855543291 -0.000003912558 -2041.16866361136 -0.000108178445 -2041.16866058218 0.000003029178 -2041.16866419770 -0.000003615524 -2041.16866408327 0.000000114429 -2041.16866423082 -0.000000147549 -2041.16866423354 -0.000000002713 -2041.16866423378 -0.000000000242 -2041.16866423379 -0.000000000015 -2041.16866423379 -0.000000000001 -2041.16866423 20 2.034014826869e+03 -8.164800709425e+03 2.414851232211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274477. IVT= 200542 IEndB= 200542 NGot= 939524096 MDV= 492602560 LenX= 492602560 LenY= 492542583 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= 29890 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083204. 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= 29890 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= 1.44D-14 1.08D-09 XBig12= 1.18D+03 2.73D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.44D-14 1.08D-09 XBig12= 2.62D+02 3.88D+00. 90 vectors produced by pass 2 Test12= 1.44D-14 1.08D-09 XBig12= 1.33D+00 1.67D-01. 90 vectors produced by pass 3 Test12= 1.44D-14 1.08D-09 XBig12= 1.62D-03 4.74D-03. 82 vectors produced by pass 4 Test12= 1.44D-14 1.08D-09 XBig12= 5.82D-07 6.28D-05. 25 vectors produced by pass 5 Test12= 1.44D-14 1.08D-09 XBig12= 1.02D-10 9.34D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.08D-09 XBig12= 2.40D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 470 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.973 1.662 217.645 17.340 3.248 90.563 719.746 27.231 489.425 37.286 2.569 146.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2039.100S Thu Feb 1 06:00:16 2018 -100.72045 -100.71499 -88.12357 -18.74883 -14.07497 -14.05648 -10.02036 -9.98861 -9.98493 -9.97559 -9.95787 -9.94917 -9.94698 -9.94063 -9.93661 -9.93411 -9.93335 -9.93056 -9.92750 -9.92611 -9.19944 -9.19398 -7.72597 -7.02515 -7.01981 -7.01144 -7.01122 -7.00605 -7.00554 -5.74917 -5.74393 -5.73495 -0.97844 -0.93225 -0.83856 -0.81546 -0.80436 -0.79167 -0.76134 -0.74286 -0.71513 -0.69913 -0.68923 -0.67091 -0.61910 -0.58583 -0.56986 -0.56786 -0.55783 -0.54243 -0.50745 -0.48665 -0.47249 -0.45601 -0.44027 -0.42978 -0.42490 -0.42125 -0.40729 -0.40356 -0.40159 -0.39742 -0.38047 -0.36914 -0.36388 -0.36050 -0.35128 -0.34082 -0.33369 -0.33162 -0.32046 -0.31670 -0.29173 -0.28931 -0.28568 -0.27940 -0.25636 -0.25099 -0.24671 -0.24278 -0.22287 -0.21639 -0.20757 -0.10744 -0.07843 -0.06348 -0.06281 -0.04640 -0.03150 -0.02088 -0.00857 -0.00598 0.00188 0.06256 0.07739 0.08534 0.09444 0.09997 0.11572 0.11968 0.12132 0.13008 0.13629 0.14455 0.15241 0.16195 0.17541 0.18639 0.19702 0.20159 0.21306 0.23425 0.23493 0.24506 0.25231 0.25308 0.26337 0.27225 0.27566 0.28094 0.29300 0.29574 0.31076 0.31664 0.31922 0.32535 0.33641 0.34314 0.34884 0.34991 0.35570 0.36010 0.36591 0.36987 0.37372 0.37746 0.38055 0.38201 0.39015 0.39479 0.39675 0.40192 0.40818 0.41159 0.41288 0.42422 0.43731 0.44135 0.44517 0.45433 0.48273 0.49032 0.49651 0.50427 0.51010 0.52524 0.54311 0.54896 0.55740 0.58369 0.58746 0.59520 0.59883 0.61334 0.61539 0.62389 0.63300 0.64968 0.66612 0.67441 0.67800 0.68418 0.69405 0.70513 0.72122 0.74053 0.74745 0.75040 0.77736 0.79333 0.81769 0.83319 0.84745 0.86996 0.87711 0.89600 0.91637 0.92702 0.94526 0.95643 0.97332 0.97611 0.98637 0.99648 1.01773 1.06254 1.09148 1.09526 1.10561 1.11617 1.13730 1.16838 1.20181 1.21250 1.22987 1.27436 1.28315 1.33450 1.42448 1.44915 1.51859 1.67841 5.08257 5.12013 5.17106 5.85767 5.86797 5.88998 5.89613 5.90016 5.91908 7.39432 8.76432 8.84307 22.23667 22.25689 22.48145 22.48954 22.54473 22.55362 22.56309 22.57017 22.64084 22.64768 22.65708 22.68030 22.75434 22.75573 31.41615 31.52349 41.54499 191.64431 217.65930 217.75331 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 Cl S O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.053320 -0.038185 -0.033981 -0.219445 -0.407297 0.056612 0.307396 0.555339 -0.316710 -0.330297 0.166386 -0.282645 -0.345420 -0.212898 -0.231610 -0.222911 -0.216969 -0.218097 -0.372388 -0.090528 0.280504 0.298156 0.231124 0.241066 0.238490 0.282798 0.262947 0.237018 0.308379 0.126484 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 19 20 Cl Cl S O N N C C C C C C C C C C C C C C -0.053320 -0.038185 0.092503 -0.219445 -0.098918 0.056612 0.307396 0.555339 -0.316710 -0.049793 0.166386 -0.282645 -0.047264 0.018226 0.009456 0.015579 0.065829 0.044851 -0.135370 -0.090528 0.00000 -1.70272687e+00 1.42459689e+00 -4.81473896e-01 4.25972889e+02 1.66215400e+00 2.17644679e+02 1.73395528e+01 3.24807053e+00 9.05631520e+01 -6.9106 -5.8512 -1.6287 -0.0016 0.0003 0.0017 11.4369 24.7827 31.6600 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 9.5087 24.7817 31.6337 48.5732 71.3344 99.9683 130.5878 132.6007 153.0927 161.5386 185.3707 199.4443 208.5269 238.4929 267.7509 295.9898 326.6682 355.4110 369.2026 372.6322 416.2951 419.6194 441.2877 460.1754 476.1361 512.1319 552.7865 560.9097 639.1125 649.3366 677.3467 678.2993 703.6072 716.8997 728.8846 742.6671 776.5175 826.7271 841.7141 863.4841 871.7923 879.2063 904.8983 942.4987 962.7494 988.8946 997.5278 1019.4233 1023.6555 1027.1543 1064.2970 1081.0352 1122.2378 1133.5547 1144.7211 1178.0260 1222.8216 1231.5003 1271.4106 1273.0685 1329.1569 1360.0539 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