Gaussian 09 GINC-KIMIK2023 CBGUSER 000184649 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.01489999999984 0 1 AuxInfo=1/0/N:15,20,14,19,12,17,18,9,10,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s4s17;s16;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13900.inp" -scrdir="/scratch/" chk=000184649.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 000184649 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 8 8 9 9 9 10 10 11 12 12 14 15 15 15 16 17 17 18 19 19 20 11 13 16 18 6 7 8 15 11 12 10 13 14 16 17 13 14 21 22 23 24 25 19 18 26 20 20 27 28 1.7158 1.7094 1.7206 1.7206 1.4447 1.4531 1.7602 1.748 1.3914 1.4011 1.4775 1.4042 1.4039 1.4043 1.4037 1.4045 1.3957 1.1014 1.0922 1.1002 1.1018 1.0975 1.3982 1.3964 1.0934 1.3994 1.3962 1.0918 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 11 10 10 13 9 9 16 1 1 8 8 8 14 2 2 9 9 9 12 5 5 5 23 23 24 3 3 10 10 10 18 4 4 17 16 16 20 18 18 19 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 11 12 12 13 14 14 16 17 17 8 13 13 14 21 21 9 11 11 12 22 22 23 24 25 24 25 25 10 19 19 18 26 26 17 20 20 20 27 27 19 28 28 119.7384 108.4877 108.9707 106.63 108.5544 103.2025 123.9971 117.0048 118.9702 120.5268 120.6145 118.8583 120.9768 120.2985 118.7247 121.8736 117.6073 120.5189 120.9993 119.5287 119.4705 120.0599 119.4737 120.4661 120.1825 119.7471 120.0702 113.2524 112.256 113.9238 104.9655 106.6322 105.0512 119.3713 118.7258 121.9021 119.0251 120.3597 120.6151 118.905 118.9185 122.1765 119.2654 120.3134 120.4213 118.9053 120.5354 120.5592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 11 11 13 13 14 14 10 10 14 14 10 10 13 13 9 9 17 17 9 9 16 16 1 1 8 8 8 8 21 21 3 3 10 10 10 10 26 26 4 4 17 17 16 16 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 1 13 1 13 14 21 14 21 16 17 16 17 2 11 2 11 12 22 12 22 3 19 3 19 18 26 18 26 2 9 2 9 9 22 9 22 20 27 20 27 4 20 4 20 19 28 19 28 18 28 18 28 43.3005 -134.7545 173.5211 -4.5339 -72.1999 109.7451 -47.1718 71.483 -169.2743 -179.1364 -60.4815 58.7611 67.9826 -173.3625 -54.1199 1.4168 -178.7436 179.4361 -0.7243 178.9503 -0.5972 0.7934 -178.7541 120.9032 -59.1561 -59.3485 120.5921 -0.2522 179.9544 179.9952 0.2018 -179.889 -0.0286 -0.1366 179.7238 -0.2051 -179.8819 179.8533 0.1766 -179.8196 0.2745 0.1224 -179.7835 0.2857 -179.9197 -179.5606 0.234 -0.3646 179.7754 179.1832 -0.6767 -179.9944 -0.0339 -0.3156 179.6449 179.7973 -0.2876 -0.297 179.6181 -179.9354 0.1443 0.1495 -179.7707 0.1505 -179.9293 -179.81 0.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 12246 NPrTT= 59092 LenC2= 9889 LenP2D= 29845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.72D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00966 0.01014 0.01677 0.01745 0.01775 0.02026 0.02045 0.02060 0.02084 0.02090 0.02099 0.02112 0.02115 0.02119 0.02124 0.02130 0.02144 0.02250 0.02676 0.02970 0.06544 0.06967 0.08345 0.08876 0.11144 0.12713 0.15170 0.15893 0.15943 0.16000 0.16002 0.16004 0.16052 0.16383 0.18850 0.20592 0.22465 0.22750 0.23810 0.24544 0.24843 0.24995 0.25002 0.25076 0.25207 0.25537 0.25731 0.26400 0.27448 0.28997 0.29644 0.33506 0.33527 0.33570 0.33742 0.33894 0.34110 0.34498 0.34550 0.34593 0.34640 0.34923 0.35168 0.41793 0.41881 0.42248 0.42726 0.45331 0.45441 0.45583 0.45629 0.46032 0.46821 0.47432 0.49723 0.52823 0.96288 RFO step: Lambda=-2.20224568D-08. 1 2 0.00048133 0.00000010 0.00000007 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.41889 3.42129 3.44489 3.43600 3.07424 3.09356 3.65954 3.61377 2.65201 2.65178 2.82770 2.68488 2.67993 2.67733 2.68471 2.67718 2.65913 2.07143 2.06677 2.07441 2.07707 2.07574 2.66299 2.65475 2.06636 2.66206 2.66671 2.06603 2.06590 2.10580 1.92930 1.90080 1.81197 1.86496 1.83104 2.16554 1.98742 2.12868 2.13321 2.08232 2.06731 2.14372 2.08494 2.05381 2.11383 2.09915 2.07016 2.07359 2.07113 2.13839 2.08747 2.08481 2.11054 2.11606 2.07364 2.09347 1.86960 1.82103 1.85916 1.96452 1.97863 1.95803 2.09951 2.05214 2.13126 2.09536 2.08628 2.10153 2.07687 2.07858 2.12774 2.08881 2.09573 2.09864 2.06938 2.10986 2.10394 0.86836 -2.21438 -3.13268 0.06776 -1.17805 2.02239 -0.94189 1.14450 -3.06453 3.04048 -1.15632 0.91784 1.12390 -3.07290 -0.99874 0.07548 -3.07733 -3.12955 0.00082 3.08422 -0.04459 0.00009 -3.12872 2.02387 -1.15951 -1.14624 1.95356 -0.06369 3.10706 3.10618 -0.00625 -3.10695 0.02759 0.00721 -3.14144 -0.06601 3.10090 3.11667 0.00040 -3.09977 0.03789 0.00217 3.13983 0.02033 3.13281 -3.11014 0.00234 -0.00420 -3.13865 3.12410 -0.01036 -3.12072 0.01613 -0.00379 3.13305 3.13862 -0.00139 0.00100 -3.13902 3.14118 0.00303 -0.00199 -3.14014 0.00450 -3.14052 -3.13233 0.00583 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00012 -0.00001 -0.00001 -0.00001 -0.00006 0.00041 0.00018 0.00002 -0.00002 0.00001 0.00005 0.00000 0.00003 0.00002 0.00009 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00006 0.00002 -0.00009 0.00008 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00006 -0.00004 0.00005 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00009 -0.00004 -0.00007 0.00005 0.00005 0.00008 0.00005 -0.00001 -0.00004 0.00006 -0.00003 -0.00004 0.00003 0.00003 -0.00006 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00012 -0.00002 -0.00010 -0.00001 -0.00009 -0.00050 -0.00051 -0.00047 -0.00054 -0.00055 -0.00051 -0.00051 -0.00051 -0.00048 -0.00013 -0.00015 -0.00004 -0.00007 0.00008 0.00003 0.00000 -0.00005 0.00034 0.00029 0.00033 0.00028 -0.00015 -0.00006 -0.00015 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00008 -0.00007 -0.00003 -0.00002 0.00006 0.00001 0.00001 -0.00004 0.00016 0.00007 0.00018 0.00010 0.00004 0.00005 0.00010 0.00011 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00006 0.00006 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00006 -0.00007 -0.00003 -0.00005 0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00007 0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00001 0.00004 -0.00017 -0.00019 -0.00021 -0.00014 -0.00016 -0.00018 -0.00014 -0.00016 -0.00018 -0.00001 0.00025 -0.00004 0.00022 -0.00014 0.00002 -0.00011 0.00004 0.00040 0.00025 0.00041 0.00027 0.00003 0.00001 0.00002 0.00000 0.00010 -0.00005 0.00011 -0.00004 -0.00003 -0.00008 0.00011 0.00006 0.00003 0.00003 -0.00010 -0.00010 0.00007 0.00010 -0.00018 -0.00016 -0.00005 0.00009 -0.00022 -0.00007 -0.00002 0.00000 0.00003 0.00004 -0.00003 0.00006 -0.00003 0.00006 0.00012 -0.00001 0.00004 -0.00009 -0.00008 0.00005 -0.00009 0.00004 -0.00015 -0.00012 -0.00006 -0.00007 -0.00004 -0.00010 0.00045 0.00020 0.00000 -0.00003 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00009 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00007 -0.00003 -0.00002 0.00003 -0.00006 -0.00006 -0.00006 0.00012 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00007 -0.00006 0.00004 0.00002 0.00009 -0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00006 -0.00005 0.00001 0.00004 0.00006 0.00008 0.00000 -0.00008 0.00008 -0.00005 -0.00004 0.00004 0.00005 -0.00009 0.00007 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00009 0.00000 -0.00006 0.00001 -0.00005 -0.00067 -0.00070 -0.00068 -0.00068 -0.00071 -0.00069 -0.00064 -0.00068 -0.00065 -0.00014 0.00009 -0.00008 0.00015 -0.00006 0.00004 -0.00011 -0.00001 0.00074 0.00054 0.00074 0.00055 -0.00012 -0.00005 -0.00012 -0.00005 0.00009 -0.00007 0.00009 -0.00006 -0.00011 -0.00015 0.00008 0.00004 0.00009 0.00004 -0.00009 -0.00014 0.00023 0.00016 0.00000 -0.00007 -0.00001 0.00014 -0.00012 0.00004 0.00001 0.00001 0.00004 0.00004 -0.00002 0.00006 0.00003 0.00011 0.00011 0.00001 0.00002 -0.00008 -0.00007 0.00003 -0.00007 0.00003 3.41874 3.42116 3.44483 3.43593 3.07420 3.09345 3.65999 3.61397 2.65201 2.65174 2.82772 2.68492 2.67993 2.67735 2.68469 2.67727 2.65914 2.07143 2.06677 2.07441 2.07706 2.07573 2.66302 2.65476 2.06637 2.66209 2.66667 2.06604 2.06591 2.10581 1.92937 1.90077 1.81196 1.86499 1.83098 2.16548 1.98736 2.12880 2.13322 2.08226 2.06736 2.14372 2.08493 2.05381 2.11384 2.09920 2.07009 2.07353 2.07117 2.13842 2.08756 2.08475 2.11051 2.11607 2.07363 2.09347 1.86957 1.82097 1.85911 1.96453 1.97868 1.95809 2.09959 2.05214 2.13119 2.09545 2.08624 2.10149 2.07691 2.07863 2.12764 2.08887 2.09569 2.09861 2.06940 2.10986 2.10392 0.86832 -2.21448 -3.13268 0.06770 -1.17805 2.02234 -0.94256 1.14380 -3.06521 3.03980 -1.15703 0.91715 1.12325 -3.07357 -0.99940 0.07534 -3.07724 -3.12963 0.00097 3.08417 -0.04454 -0.00002 -3.12873 2.02461 -1.15897 -1.14550 1.95411 -0.06381 3.10701 3.10606 -0.00630 -3.10686 0.02752 0.00730 -3.14151 -0.06613 3.10076 3.11675 0.00045 -3.09968 0.03793 0.00208 3.13968 0.02056 3.13297 -3.11013 0.00227 -0.00421 -3.13851 3.12398 -0.01032 -3.12071 0.01614 -0.00375 3.13309 3.13860 -0.00133 0.00103 -3.13891 3.14129 0.00303 -0.00196 -3.14022 0.00443 -3.14049 -3.13241 0.00586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001864 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.328939e-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 1 2 3 4 5 5 5 5 8 8 9 9 9 10 10 11 12 12 14 15 15 15 16 17 17 18 19 19 20 11 13 16 18 6 7 8 15 11 12 10 13 14 16 17 13 14 21 22 23 24 25 19 18 26 20 20 27 28 1.8092 1.8105 1.823 1.8183 1.6268 1.637 1.9365 1.9123 1.4034 1.4033 1.4964 1.4208 1.4182 1.4168 1.4207 1.4167 1.4072 1.0962 1.0937 1.0977 1.0991 1.0984 1.4092 1.4048 1.0935 1.4087 1.4112 1.0933 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 11 10 10 13 9 9 16 1 1 8 8 8 14 2 2 9 9 9 12 5 5 5 23 23 24 3 3 10 10 10 18 4 4 17 16 16 20 18 18 19 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 11 12 12 13 14 14 16 17 17 8 13 13 14 21 21 9 11 11 12 22 22 23 24 25 24 25 25 10 19 19 18 26 26 17 20 20 20 27 27 19 28 28 120.6537 110.5409 108.9079 103.8184 106.8542 104.911 124.0762 113.8705 121.9647 122.2241 119.3079 118.4484 122.8259 119.4581 117.6747 121.1133 120.2724 118.6112 118.808 118.667 122.5207 119.603 119.4509 120.9252 121.2414 118.8107 119.9467 107.1203 104.3375 106.5219 112.5587 113.3674 112.1868 120.2933 117.5791 122.1125 120.0554 119.5352 120.409 118.9957 119.0939 121.9104 119.6797 120.0767 120.243 118.5667 120.8863 120.5467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 11 11 13 13 14 14 10 10 14 14 10 10 13 13 9 9 17 17 9 9 16 16 1 1 8 8 8 8 21 21 3 3 10 10 10 10 26 26 4 4 17 17 16 16 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 1 13 1 13 14 21 14 21 16 17 16 17 2 11 2 11 12 22 12 22 3 19 3 19 18 26 18 26 2 9 2 9 9 22 9 22 20 27 20 27 4 20 4 20 19 28 19 28 18 28 18 49.7533 -126.8748 -179.4895 3.8823 -67.4974 115.8745 -53.9662 65.5751 -175.5846 174.2065 -66.2521 52.5882 64.3947 -176.064 -57.2237 4.3248 -176.3182 -179.3101 0.047 176.713 -2.5546 0.005 -179.2627 115.9594 -66.4353 -65.6746 111.9307 -3.6494 178.0214 177.9712 -0.3581 -178.0149 1.5807 0.4129 -179.9915 -3.7823 177.6688 178.5722 0.0232 -177.6036 2.171 0.1242 179.8988 1.1648 179.4966 -178.1978 0.1339 -0.2404 -179.8314 178.9975 -0.5935 -178.8038 0.9239 -0.2173 179.5104 179.8299 -0.0799 0.0573 -179.8525 179.9764 0.1734 -0.1139 -179.9168 0.2579 -179.9385 -179.4694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.01489999999984 AuxInfo=1/0/N:15,20,14,19,12,17,18,9,10,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s4s17;s16;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040897 0.000000 6.360492 4.846729 0.000000 7.830263 5.075176 6.197271 0.000000 3.281918 5.475475 6.504468 9.420286 0.000000 3.030878 5.613531 7.569420 9.628467 1.444748 0.000000 4.684587 6.562224 6.734503 10.010938 1.453067 2.506271 0.000000 2.720581 3.991818 4.970236 7.743390 1.760240 2.607409 2.583380 0.000000 3.991788 2.701562 3.017610 5.185874 4.580837 5.245865 5.136036 2.823098 0.000000 5.170111 3.018020 2.702290 3.991997 6.058090 6.686822 6.562062 4.300637 1.477545 0.000000 1.715824 2.693954 4.909894 6.955618 2.788115 3.144189 3.897160 1.391443 2.438074 3.792817 0.000000 4.006815 4.492719 4.173167 7.401052 2.702039 3.740659 2.817877 1.401053 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8.718821 1.398230 2.818174 2.407599 0.000000 7.717513 4.976914 3.986276 2.692076 8.880701 9.474022 9.329700 7.123621 4.300543 2.823022 6.533124 6.519890 5.160327 5.156248 9.481126 2.411062 2.447326 1.399378 1.396225 0.000000 4.886626 5.594000 4.707323 8.245641 2.810169 3.977963 2.341641 2.167247 3.421445 4.663557 3.403793 1.101356 3.884659 2.161783 3.852392 5.204993 5.674580 6.893675 6.530718 7.281955 0.000000 5.600945 4.865449 2.889169 6.241557 4.861565 5.838451 4.778515 3.421338 2.164589 2.717572 3.886113 2.160643 3.409816 1.092208 5.729861 3.016304 3.789015 4.768632 4.208091 4.963253 2.484827 0.000000 2.893332 5.406401 6.843967 10.135832 2.405107 2.836198 3.563531 3.055954 5.360846 6.725153 3.255342 4.215840 4.496184 5.233652 1.100227 7.384427 7.613732 8.912537 8.728294 9.426006 4.601108 6.178059 0.000000 4.393033 6.919052 7.676958 11.368613 2.393406 2.994111 2.908256 3.746924 6.375511 7.805087 4.466968 4.629454 5.759511 5.882015 1.101798 8.402972 8.771729 10.096371 9.788796 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-0.05492 0.06708 0.06560 0.01625 -0.05071 -0.01405 0.00107 0.00075 0.00022 -0.03027 -0.06229 -0.00496 -0.00011 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74383 1.22401 0.97491 1.00889 1.09586 0.91853 1.79938 1.80000 1.78921 0.22684 0.22732 0.22781 0.88925 0.89077 0.75838 0.80985 0.88947 0.63627 0.74383 1.22402 0.97484 1.00878 1.09510 0.91740 1.79963 1.80075 1.78842 0.22682 0.22722 0.22785 0.89252 0.90083 0.74858 0.81508 0.90525 0.61551 0.74381 1.22404 0.97454 1.00935 1.08932 0.92475 1.79841 1.78919 1.80142 0.22701 0.22787 0.22738 0.87552 0.75740 0.90685 0.82255 0.64236 0.93300 0.74381 1.22404 0.97440 1.00982 1.08861 0.92609 1.79785 1.78955 1.80158 0.22719 0.22780 0.22755 0.86716 0.76215 0.90715 0.82442 0.65492 0.94134 0.74088 1.22761 0.97443 1.00678 1.14895 0.40122 1.79984 1.80047 1.80054 0.20844 0.20777 0.20748 0.74980 0.75725 0.75917 0.47667 0.32240 0.27635 1.13254 0.85906 0.95614 1.03064 1.20269 1.02159 1.18778 0.43667 0.30177 0.42679 1.13252 0.85908 0.95523 1.02301 1.22062 1.22446 0.96905 0.46106 0.46497 0.26876 1.17419 0.81379 0.73477 0.57662 0.88280 0.86766 0.92532 -0.05694 0.23328 0.00441 1.17431 0.81377 0.75483 0.39248 0.91579 0.79957 0.90490 -0.13972 0.17749 -0.28495 1.17427 0.81379 0.75076 0.37835 0.90736 0.91117 0.81421 -0.13658 -0.31189 0.21667 1.17429 0.81377 0.73538 0.68808 0.90814 0.84819 0.85744 -0.06260 0.19696 -0.02109 1.17436 0.81399 0.75219 0.56033 0.93006 0.76366 0.92830 -0.04514 0.19798 0.17010 1.17429 0.81373 0.73633 0.70797 0.91088 0.86178 0.84588 0.06294 0.24151 0.03571 1.17436 0.81395 0.75351 0.54733 0.92743 0.78006 0.91826 0.07851 0.22409 0.14507 1.17407 0.81425 0.72643 0.77180 0.96113 0.89854 0.93934 0.24100 0.13469 0.17077 1.17433 0.81379 0.74326 0.70037 0.92167 0.83788 0.84776 0.12510 0.01138 0.25374 1.17434 0.81392 0.75122 0.53430 0.91070 0.93902 0.78070 -0.01212 0.21312 0.21486 1.17435 0.81396 0.75249 0.61117 0.91899 0.84790 0.83797 0.00154 -0.03962 0.23983 1.17435 0.81404 0.75338 0.50693 0.90564 0.94385 0.77928 -0.02428 0.12548 0.21712 1.17436 0.81406 0.75392 0.52441 0.95325 0.89709 0.77666 0.15814 -0.05186 0.20972 0.50240 0.19557 0.51341 0.20551 0.49665 0.22421 0.49734 0.19616 0.49942 0.22811 0.51057 0.19824 0.51165 0.22559 0.51174 0.22380 3.6508 -4.1083 1.0646 5.5982 -155.0421 -152.3838 -154.2575 11.8781 -14.0061 -0.2281 -1.1476 1.5106 -0.3630 11.8781 -14.0061 -0.2281 132.1550 -43.3162 -40.3730 13.9155 -137.4645 44.4515 24.5675 -12.5046 -16.2246 8.3362 -9183.6023 -1633.1744 -1351.7453 103.3701 -421.2645 -83.1966 -309.2230 -145.2192 -298.6925 -1867.8354 -1946.1452 -503.2742 -129.8194 -26.9518 -44.3838 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 0 362.01489999999984 AuxInfo=1/0/N:15,20,14,19,12,17,18,9,10,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s4s17;s16;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219094 0.000000 6.513973 4.840724 0.000000 8.182455 5.429736 6.422924 0.000000 3.425804 5.747394 6.840427 9.604140 0.000000 3.374067 6.046782 8.062981 9.856566 1.626819 0.000000 4.985957 6.909337 7.012452 10.163084 1.637039 2.835852 0.000000 2.804758 4.093867 5.131636 7.803160 1.936545 2.933863 2.818596 0.000000 4.134288 2.799595 3.164734 5.296953 4.748969 5.543600 5.304828 2.818927 0.000000 5.354579 3.129546 2.817101 4.115695 6.241487 6.990454 6.719753 4.314517 1.496352 0.000000 1.809201 2.794106 5.026297 7.126018 2.960599 3.497427 4.155701 1.403385 2.468703 3.851972 0.000000 4.122818 4.635206 4.429353 7.433009 2.814021 3.971200 2.913181 1.403260 2.461957 3.818995 2.454327 0.000000 2.804357 1.810467 4.118007 5.849628 4.257952 4.825100 5.226270 2.425007 1.420777 2.554400 1.416701 2.825172 0.000000 4.633739 4.110975 3.375891 6.227028 4.150234 5.169636 4.302981 2.419141 1.418159 2.515504 2.824598 1.407153 2.439146 0.000000 3.600943 6.191547 7.151460 10.726828 1.912325 2.884400 2.855209 3.051729 5.637550 7.094255 3.668460 4.013740 4.966885 5.217804 0.000000 6.376212 4.081009 1.822959 4.600816 7.122988 8.068481 7.450959 5.228849 2.558281 1.416784 4.877630 4.576746 3.639666 3.238345 7.770964 0.000000 5.864958 3.351546 4.122762 2.784959 7.030431 7.514848 7.586778 5.152913 2.519591 1.420685 4.553162 4.766501 3.240997 3.542560 8.053884 2.428028 0.000000 7.179987 4.401718 4.604741 1.818253 8.417136 8.916668 8.911941 6.528642 3.810814 2.447665 5.924459 6.056399 4.571932 4.750801 9.405497 2.782575 1.404831 0.000000 7.613381 4.992123 2.772664 4.099437 8.505914 9.397791 8.808440 6.601948 3.855873 2.473002 6.190081 5.923291 4.877597 4.546751 9.175334 1.409194 2.826464 2.424246 0.000000 7.975824 5.137061 4.097439 2.789512 9.092224 9.785760 9.477347 7.171785 4.356678 2.861192 6.644776 6.568491 5.268657 5.183236 9.927331 2.438548 2.459703 1.408700 1.411161 0.000000 4.959600 5.730643 5.027356 8.247258 2.831458 4.099174 2.301405 2.155571 3.468310 4.713858 3.431099 1.096155 3.920683 2.200022 4.100414 5.343181 5.653936 6.885684 6.647289 7.337038 0.000000 5.727414 4.967582 3.210339 6.191826 4.981571 6.053659 4.829637 3.413756 2.168468 2.700198 3.918272 2.170883 3.427567 1.093687 6.073225 3.097632 3.691198 4.684984 4.253008 4.940065 2.542539 0.000000 2.860896 5.647521 7.234388 10.512326 2.469397 3.033448 3.764355 3.221673 5.602963 7.018352 3.398807 4.408867 4.695443 5.459757 1.097728 7.745975 7.905927 9.249405 9.123452 9.814705 4.735249 6.418548 0.000000 4.463995 7.230732 8.172368 11.720110 2.430245 3.082280 3.052199 3.976128 6.663043 8.134503 4.673861 4.865362 6.010794 6.151745 1.099136 8.822286 9.069033 10.433241 10.229828 10.978089 4.773931 6.955367 1.827251 0.000000 4.118616 6.258259 6.493710 10.685459 2.461354 3.779182 2.974103 3.145150 5.444270 6.838386 3.846970 3.822623 4.963284 4.937150 1.098432 7.332678 7.939241 9.235973 8.731831 9.609990 3.850894 5.693347 1.835223 1.823867 0.000000 5.447207 3.205041 4.994298 2.912540 6.706712 6.969183 7.364636 4.934738 2.718757 2.178444 4.278313 4.723672 3.116886 3.709435 7.863986 3.423357 1.093470 2.173550 3.919896 3.446822 5.623864 4.030131 7.676565 8.834684 7.897680 0.000000 8.437913 5.865721 2.880110 4.966650 9.237494 10.234900 9.458303 7.370693 4.730639 3.457044 7.019619 6.636937 5.754803 5.294028 9.783602 2.173789 3.919675 3.421290 1.093295 2.177338 7.286282 4.903871 9.762704 10.832877 9.241995 5.013128 0.000000 9.014860 6.085636 4.952950 2.927231 10.182879 10.861824 10.545985 8.264126 5.449766 3.954405 7.724480 7.641168 6.339249 6.248495 11.014173 3.433743 3.449275 2.181899 2.180520 1.093227 8.381296 5.939682 10.892267 12.067271 10.682623 4.347535 2.517449 0.000000 0.3847150 0.1135694 0.1033401 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= 238 239 239 239 239 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 12246 NPrTT= 59092 LenC2= 9736 LenP2D= 29210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 238 238 238 238 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.78838350944 -2886.70748658622 0.080896923219 -2887.21906210743 -0.511575521217 -2887.20588531250 0.013176794934 -2887.38389486993 -0.178009557428 -2887.40125948578 -0.017364615856 -2887.40560145608 -0.004341970300 -2887.40601624190 -0.000414785816 -2887.40607936730 -0.000063125401 -2887.40608150469 -0.000002137385 -2887.40626084881 -0.000179344126 -2887.40626085984 -0.000000011029 -2887.40626084494 0.000000014897 -2887.40626128475 -0.000000439803 -2887.40626130460 -0.000000019849 -2887.40626130526 -0.000000000663 -2887.40626130539 -0.000000000133 -2887.40626130543 -0.000000000039 -2887.40626130542 0.000000000009 -2887.40626131 19 2.880655636003e+03 -1.133683964219e+04 3.315644591606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43632131e+00 -1.61633814e+00 4.18836672e-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 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.026512109 0.013482706 0.038518307 0.022889562 0.011115344 0.043590305 -0.020855614 -0.044315825 -0.008216443 0.025059142 0.038866367 0.009292558 0.055484819 -0.079139196 0.063059393 -0.067730847 0.167531328 0.073441959 -0.034674881 -0.041576498 -0.175685574 0.053533224 -0.007431940 -0.003868745 0.004263891 0.000800219 -0.001862281 -0.003178141 0.001700870 -0.001553235 0.012827765 -0.006562050 -0.014601680 -0.004594758 -0.005895915 -0.016634917 -0.013504289 -0.006651376 -0.031738406 -0.001024938 0.000592286 -0.004320806 -0.027317188 -0.059005923 0.045147593 0.015584717 0.022694142 0.003394207 -0.000028402 0.002765231 -0.000793355 -0.014030277 -0.019159891 -0.004896691 0.004952923 -0.005655585 -0.000963343 0.007097104 -0.002288874 0.000049064 -0.000796899 0.001607180 0.004690111 0.000315870 0.000548594 -0.000155061 0.004873203 0.007243667 -0.001308082 -0.001228274 0.008165358 -0.007080937 0.006206451 0.001628182 -0.006742754 0.000696548 -0.000112285 -0.000705995 0.000217101 -0.001218333 -0.000202487 0.001474299 0.000272216 0.000147296 0.175685574 0.035825134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2887.50280291795 -2887.50280993926 -0.000007021310 -2887.50280629429 0.000003644969 -2887.50281034441 -0.000004050120 -2887.50281047807 -0.000000133658 -2887.50281048513 -0.000000007057 -2887.50281048613 -0.000000001000 -2887.50281048617 -0.000000000040 -2887.50281048612 0.000000000054 -2887.50281049 9 2.878160113158e+03 -1.116186496761e+04 3.230015706423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V -100.741954 -100.736306 -100.727999 -100.722747 -88.305702 -18.770817 -18.770061 -10.018589 -10.012888 -9.998031 -9.993672 -9.985108 -9.976167 -9.969593 -9.959809 -9.954731 -9.954391 -9.951855 -9.951765 -9.951327 -9.220781 -9.215176 -9.206960 -9.201721 -7.897500 -7.047104 -7.041418 -7.032830 -7.032741 -7.031902 -7.027650 -7.027227 -7.026298 -7.019037 -7.018481 -7.013685 -7.013282 -5.917171 -5.915558 -5.914740 -0.977446 -0.884371 -0.870870 -0.848733 -0.816452 -0.810374 -0.801795 -0.771791 -0.751091 -0.730064 -0.706596 -0.704064 -0.680793 -0.636018 -0.598494 -0.589707 -0.578215 -0.554410 -0.505787 -0.488009 -0.484979 -0.465801 -0.461481 -0.440213 -0.437494 -0.436120 -0.431889 -0.425407 -0.413944 -0.412070 -0.402841 -0.390657 -0.389599 -0.383541 -0.367550 -0.360200 -0.358906 -0.337892 -0.327767 -0.326999 -0.314762 -0.295598 -0.293888 -0.289273 -0.287366 -0.276115 -0.258994 -0.258452 -0.254697 -0.247616 -0.244236 -0.240523 -0.238188 -0.108968 -0.099039 -0.086667 -0.078444 -0.072142 -0.065002 -0.040809 -0.032541 -0.027527 -0.018430 -0.011973 0.003839 0.050947 0.060712 0.081868 0.095560 0.102334 0.115575 0.124504 0.127998 0.132994 0.137110 0.152075 0.163660 0.177427 0.186968 0.188427 0.197430 0.206695 0.214422 0.230259 0.235092 0.244050 0.251863 0.261010 0.273750 0.293602 0.295712 0.301428 0.309321 0.316549 0.321308 0.327727 0.334143 0.336260 0.345386 0.351226 0.356544 0.360503 0.363412 0.370206 0.372388 0.378266 0.383845 0.402233 0.403376 0.419371 0.431938 0.441526 0.451478 0.458485 0.465905 0.474824 0.494297 0.503883 0.516842 0.524865 0.530078 0.533160 0.565198 0.571254 0.576242 0.589562 0.596754 0.605731 0.625410 0.636895 0.643698 0.668493 0.673206 0.678159 0.687245 0.693113 0.706315 0.714894 0.726640 0.737388 0.743836 0.749082 0.763412 0.781626 0.789705 0.795873 0.811676 0.823658 0.850732 0.863007 0.876649 0.893748 0.904200 0.917745 0.939564 0.953302 0.974294 0.984096 0.990725 1.013412 1.030274 1.037466 1.064153 1.086396 1.096646 1.136489 1.146827 1.167072 1.173656 1.208030 1.226960 1.309335 1.364538 1.388822 1.404494 1.535655 5.052495 5.078362 5.105162 5.844907 5.847890 5.857767 5.864591 5.867964 5.880340 5.884651 5.890440 5.892855 5.894765 5.917364 5.964151 7.354814 8.754079 8.788161 8.833759 8.916632 22.197515 22.379313 22.482345 22.498912 22.521859 22.538995 22.575660 22.621998 22.633781 22.648971 22.659849 22.745067 22.753975 41.404502 41.439090 191.600421 217.650550 217.693601 217.739903 217.833577 137.016794 137.016801 137.016847 137.016874 121.098167 29.119327 29.119127 15.955267 15.955024 15.955439 15.956235 15.953098 15.953845 15.953788 15.954002 15.953889 15.954030 15.954089 15.953981 15.955006 21.398422 21.398374 21.398228 21.398151 18.406265 20.478697 20.478723 20.479078 20.497785 20.498548 20.478921 20.497693 20.498395 20.497502 20.497801 20.497696 20.497790 17.468890 17.474506 17.475968 2.587007 2.844186 1.854937 1.844682 2.437984 2.683370 2.191897 2.634965 2.029001 1.881021 1.749679 2.158770 2.306655 1.883487 1.833010 1.790627 1.811319 1.831282 1.617047 1.611219 1.428646 1.379889 1.626450 1.812385 1.923515 1.442768 1.508714 1.742039 1.539730 1.802563 1.322567 1.431153 2.044981 1.425905 1.739927 1.584292 1.891249 1.711174 1.958361 1.618322 2.262348 2.201395 2.360544 2.267313 2.412026 1.682411 1.632800 2.082225 1.858441 2.221991 2.185138 2.328605 1.938983 2.126483 2.400796 1.650465 1.551202 1.745087 2.909766 2.608041 2.808224 2.686690 2.681041 3.012319 2.745509 1.947213 1.897339 1.296389 1.300063 1.352045 1.211494 1.093010 1.345362 1.116364 1.420043 1.072716 1.882720 1.394176 1.276886 1.196501 1.212837 1.385979 1.266545 1.500200 1.390653 1.589767 1.383629 1.567876 1.794476 1.616361 1.703248 1.832582 1.851726 1.641836 1.824451 1.943557 2.061288 1.902963 1.627085 1.638923 2.088384 1.893266 2.148153 1.904441 1.763089 1.752235 1.727778 2.043399 2.109206 2.207204 2.023349 2.000317 2.247754 1.823493 2.109811 2.296706 2.838351 2.567320 2.580427 2.654372 2.334828 2.433211 2.347769 2.927465 2.643295 3.168364 2.576043 2.654260 3.110467 2.714995 2.827086 3.002359 2.794801 3.029399 3.028306 2.837677 2.898101 2.774233 2.867945 2.580808 2.736449 2.907677 2.811909 2.695394 2.564948 2.634856 2.887401 2.743673 2.869470 2.914790 3.086954 2.812486 3.038991 3.050763 3.114081 2.976555 3.050759 3.049432 2.975643 3.075620 2.920594 3.216526 2.771236 2.946916 3.399626 3.431139 3.137091 3.276751 3.055047 3.268800 3.458562 3.389903 4.571526 3.390897 3.175373 4.599449 13.877433 13.846090 13.854917 16.514945 16.518379 16.518311 16.571548 16.523576 16.518035 16.561008 16.546528 16.561502 16.569779 16.514921 16.505625 29.757766 34.841870 34.869892 34.881117 34.928470 57.407682 57.403056 57.407983 57.395272 57.407923 57.407269 57.406885 57.403601 57.398196 57.390428 57.397958 57.382587 57.387626 105.858265 105.853733 495.374382 561.891247 561.930284 561.979926 562.095034 2.878160113158D+03 PT3819S 2017-10-13T18:59:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.089433 0.087586 0.025208 0.004591 1.133947 -0.555656 -0.578765 -0.155897 0.491528 0.481888 -0.138562 -0.245824 -0.391022 -0.362578 -0.832030 -0.429279 -0.320069 -0.158582 -0.195797 -0.209745 0.302034 0.281077 0.279139 0.306498 0.272465 0.291185 0.262759 0.264467 0.00000 -18.77082 -18.77006 -10.01859 -10.01289 -9.99803 -9.99367 -9.98511 -9.97617 -9.96959 -9.95981 -9.95473 -9.95439 -9.95186 -9.95177 -9.95133 -9.22078 -9.21518 -9.20696 -9.20172 -7.89750 -7.04710 -7.04142 -7.03283 -7.03274 -7.03190 -7.02765 -7.02723 -7.02630 -7.01904 -7.01848 -7.01368 -7.01328 -5.91717 -5.91556 -5.91474 -0.97745 -0.88437 -0.87087 -0.84873 -0.81645 -0.81037 -0.80179 -0.77179 -0.75109 -0.73006 -0.70660 -0.70406 -0.68079 -0.63602 -0.59849 -0.58971 -0.57821 -0.55441 -0.50579 -0.48801 -0.48498 -0.46580 -0.46148 -0.44021 -0.43749 -0.43612 -0.43189 -0.42541 -0.41394 -0.41207 -0.40284 -0.39066 -0.38960 -0.38354 -0.36755 -0.36020 -0.35891 -0.33789 -0.32777 -0.32700 -0.31476 -0.29560 -0.29389 -0.28927 -0.28737 -0.27612 -0.25899 -0.25845 -0.25470 -0.24762 -0.24424 -0.24052 -0.23819 -0.10897 -0.09904 -0.08667 -0.07844 -0.07214 -0.06500 -0.04081 -0.03254 -0.02753 -0.01843 -0.01197 0.00384 0.05095 0.06071 0.08187 0.09556 0.10233 0.11557 0.12450 0.12800 0.13299 0.13711 0.15207 0.16366 0.17743 0.18697 0.18843 0.19743 0.20669 0.21442 0.23026 0.23509 0.24405 0.25186 0.26101 0.27375 0.29360 0.29571 0.30143 0.30932 0.31655 0.32131 0.32773 0.33414 0.33626 0.34539 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74386 1.22398 0.97523 1.00920 1.09792 0.92172 1.79718 1.80121 1.78856 0.22738 0.22751 0.22827 0.85661 0.90267 0.74455 0.81670 0.92884 0.67567 0.74385 1.22399 0.97514 1.00929 1.09678 0.92313 1.79907 1.80174 1.78625 0.22723 0.22746 0.22849 0.88091 0.90950 0.71470 0.84588 0.94110 0.63277 0.74384 1.22401 0.97485 1.00984 1.09074 0.92928 1.79889 1.78631 1.80216 0.22739 0.22857 0.22764 0.87645 0.71444 0.91250 0.86876 0.64610 0.96282 0.74384 1.22401 0.97473 1.01016 1.09049 0.92887 1.79794 1.78726 1.80220 0.22756 0.22844 0.22779 0.86349 0.72704 0.91163 0.85971 0.66290 0.96842 0.74103 1.22739 0.97756 1.00564 1.13345 0.61027 1.79715 1.79719 1.79708 0.20988 0.20867 0.20862 0.69472 0.70666 0.70556 0.52385 0.37123 0.35923 1.13290 0.85889 0.98094 1.02382 1.17658 0.89769 1.17815 0.47385 0.31939 0.47686 1.13286 0.85891 0.97851 1.01594 1.22034 1.19307 0.84828 0.50368 0.49605 0.29961 1.17444 0.81382 0.73770 0.62878 0.80719 0.84001 0.91569 0.00794 0.22741 -0.08980 1.17435 0.81383 0.75371 0.42352 0.90558 0.79364 0.89890 -0.14006 0.20387 -0.27990 1.17432 0.81385 0.75033 0.41677 0.89778 0.90321 0.80677 -0.13809 -0.29803 0.23215 1.17440 0.81386 0.73139 0.73190 0.88088 0.84145 0.83351 -0.07035 0.21557 -0.03602 1.17438 0.81401 0.75568 0.55720 0.92233 0.75670 0.93772 -0.03319 0.20211 0.16152 1.17445 0.81378 0.73455 0.75559 0.88775 0.84591 0.80924 0.02990 0.24356 0.02671 1.17440 0.81396 0.75562 0.55431 0.92036 0.76853 0.91947 0.07871 0.22462 0.14003 1.17432 0.81424 0.73637 0.79028 0.93156 0.84539 0.90680 0.21755 0.14252 0.17085 1.17448 0.81382 0.74032 0.74082 0.90742 0.79274 0.83557 0.09885 -0.00344 0.25578 1.17437 0.81395 0.75318 0.54241 0.90727 0.93560 0.77425 -0.00574 0.19626 0.21716 1.17448 0.81398 0.74916 0.64370 0.90558 0.80738 0.82678 -0.01825 -0.04123 0.24282 1.17438 0.81407 0.75482 0.51726 0.90129 0.94193 0.77202 -0.02369 0.11815 0.22499 1.17439 0.81409 0.75512 0.53740 0.95411 0.89036 0.76866 0.15671 -0.05288 0.21732 0.50017 0.18226 0.51165 0.21448 0.49949 0.22288 0.50049 0.20312 0.50094 0.22873 0.50915 0.20633 0.50971 0.22492 0.50976 0.22301 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 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.032949 0.032717 -0.024574 -0.036486 0.924841 -0.519075 -0.547256 -0.063170 0.452557 0.440924 -0.116593 -0.248460 -0.321432 -0.350010 -0.729880 -0.356350 -0.308706 -0.104402 -0.195213 -0.215276 0.317565 0.273866 0.277621 0.296391 0.270330 0.284516 0.265367 0.267237 0.00000 1.28939964e+00 -1.60839944e+00 3.93879366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2773 -4.0881 1.0011 5.3344 -150.9226 -155.9039 -156.5584 11.8094 -15.9599 -0.1581 3.5390 -1.4422 -2.0968 11.8094 -15.9599 -0.1581 108.0264 -27.6872 -49.4558 12.7746 -141.8828 46.1501 26.2335 -5.7251 -19.2799 7.5122 -9498.2607 -1775.0572 -1515.1154 83.2761 -432.2820 -99.5298 -235.2470 -116.5051 -229.4760 -2028.3813 -2084.6469 -559.3225 -91.9546 -15.8816 -58.2771 0 -2887.5028105 7.834E-9 1.992E-5 2.6311567,-1.0722622,-1.5588945,8.7799717,-11.8657759,-0.1175638 C01 [X(C13H8Cl4O2S1)] 1.2893996 -1.6083994 0.3938794 @ 0.000014565 0.000003772 -0.000026122 -0.000017021 0.000003241 -0.000016875 0.000010257 0.000012699 0.000009281 -0.000008937 -0.000017059 -0.000010440 -0.000035931 0.000026543 -0.000045883 0.000000076 -0.000009669 -0.000010751 0.000003473 0.000005026 0.000032262 0.000066472 -0.000004901 -0.000012557 -0.000019150 0.000001981 -0.000011011 0.000019687 0.000023248 0.000009020 -0.000051998 0.000008828 0.000041413 -0.000010223 -0.000008246 -0.000004555 0.000046235 0.000014101 0.000017455 0.000006153 -0.000012905 0.000006230 -0.000009792 -0.000020460 0.000018345 -0.000035933 -0.000043316 -0.000005032 -0.000001793 -0.000036673 -0.000008181 0.000020641 0.000053249 0.000006796 0.000015835 0.000032128 0.000006341 -0.000012034 -0.000035803 -0.000000439 -0.000001798 -0.000004160 0.000001465 0.000001423 -0.000004618 0.000000964 -0.000001225 0.000006762 0.000001770 0.000001821 0.000009364 -0.000000362 -0.000001976 0.000005195 0.000004355 -0.000002093 0.000003494 -0.000007729 0.000000466 -0.000006610 0.000005248 0.000002796 -0.000005209 -0.000001007 362.01489999999984 AuxInfo=1/0/N:15,20,14,19,12,17,18,9,10,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s4s17;s16;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000184649 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H8Cl4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.01489999999984 0 1 AuxInfo=1/0/N:15,20,14,19,12,17,18,9,10,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s4s17;s16;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14621.inp" -scrdir="/scratch/" chk=000184649-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 000184649 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000093 0.000037 0.028024 0.008214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.1863979046 256 572 256 93 93 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 28 28 28 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 0 362.01489999999984 AuxInfo=1/0/N:15,20,14,19,12,17,18,9,10,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s4s17;s16;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219094 0.000000 6.513974 4.840724 0.000000 8.182454 5.429736 6.422924 0.000000 3.425804 5.747394 6.840426 9.604140 0.000000 3.374067 6.046783 8.062981 9.856566 1.626819 0.000000 4.985957 6.909337 7.012451 10.163084 1.637039 2.835852 0.000000 2.804758 4.093867 5.131635 7.803159 1.936546 2.933864 2.818595 0.000000 4.134288 2.799595 3.164734 5.296953 4.748969 5.543600 5.304828 2.818926 0.000000 5.354578 3.129545 2.817101 4.115695 6.241487 6.990454 6.719753 4.314516 1.496352 0.000000 1.809201 2.794106 5.026297 7.126018 2.960599 3.497427 4.155701 1.403385 2.468703 3.851972 0.000000 4.122817 4.635205 4.429352 7.433009 2.814021 3.971200 2.913180 1.403259 2.461956 3.818995 2.454326 0.000000 2.804357 1.810467 4.118007 5.849628 4.257952 4.825101 5.226270 2.425007 1.420777 2.554400 1.416701 2.825172 0.000000 4.633739 4.110975 3.375890 6.227028 4.150234 5.169636 4.302981 2.419140 1.418159 2.515503 2.824598 1.407153 2.439146 0.000000 3.600942 6.191547 7.151460 10.726827 1.912325 2.884399 2.855208 3.051729 5.637550 7.094254 3.668460 4.013740 4.966884 5.217804 0.000000 6.376213 4.081009 1.822959 4.600815 7.122988 8.068481 7.450958 5.228849 2.558281 1.416783 4.877630 4.576746 3.639667 3.238345 7.770965 0.000000 5.864958 3.351545 4.122762 2.784959 7.030431 7.514849 7.586778 5.152912 2.519591 1.420686 4.553162 4.766501 3.240998 3.542560 8.053884 2.428028 0.000000 7.179988 4.401718 4.604741 1.818253 8.417136 8.916669 8.911940 6.528641 3.810814 2.447665 5.924458 6.056399 4.571933 4.750801 9.405496 2.782575 1.404831 0.000000 7.613381 4.992123 2.772664 4.099438 8.505913 9.397791 8.808439 6.601948 3.855873 2.473002 6.190080 5.923290 4.877598 4.546750 9.175334 1.409193 2.826464 2.424246 0.000000 7.975824 5.137060 4.097439 2.789512 9.092223 9.785760 9.477346 7.171784 4.356678 2.861192 6.644775 6.568490 5.268657 5.183235 9.927330 2.438547 2.459703 1.408700 1.411160 0.000000 4.959599 5.730643 5.027355 8.247257 2.831457 4.099174 2.301405 2.155571 3.468310 4.713857 3.431098 1.096155 3.920682 2.200022 4.100414 5.343180 5.653936 6.885684 6.647288 7.337037 0.000000 5.727414 4.967582 3.210339 6.191826 4.981571 6.053660 4.829637 3.413756 2.168467 2.700198 3.918272 2.170883 3.427567 1.093686 6.073226 3.097632 3.691198 4.684984 4.253007 4.940064 2.542539 0.000000 2.860896 5.647521 7.234388 10.512326 2.469397 3.033448 3.764355 3.221673 5.602963 7.018352 3.398807 4.408867 4.695443 5.459757 1.097727 7.745976 7.905927 9.249405 9.123451 9.814704 4.735249 6.418548 0.000000 4.463994 7.230732 8.172369 11.720109 2.430245 3.082279 3.052199 3.976129 6.663044 8.134503 4.673862 4.865362 6.010794 6.151746 1.099137 8.822287 9.069034 10.433241 10.229828 10.978089 4.773931 6.955368 1.827251 0.000000 4.118616 6.258259 6.493711 10.685459 2.461354 3.779182 2.974103 3.145150 5.444270 6.838386 3.846971 3.822623 4.963284 4.937150 1.098432 7.332678 7.939242 9.235974 8.731832 9.609990 3.850894 5.693348 1.835223 1.823868 0.000000 5.447207 3.205040 4.994298 2.912540 6.706712 6.969183 7.364635 4.934738 2.718757 2.178445 4.278313 4.723672 3.116886 3.709435 7.863986 3.423357 1.093470 2.173551 3.919897 3.446823 5.623864 4.030131 7.676565 8.834684 7.897681 0.000000 8.437913 5.865721 2.880110 4.966651 9.237494 10.234901 9.458303 7.370693 4.730640 3.457045 7.019619 6.636937 5.754803 5.294028 9.783602 2.173789 3.919675 3.421290 1.093295 2.177338 7.286282 4.903871 9.762704 10.832877 9.241995 5.013129 0.000000 9.014861 6.085635 4.952950 2.927231 10.182879 10.861824 10.545985 8.264126 5.449766 3.954406 7.724480 7.641168 6.339250 6.248495 11.014173 3.433743 3.449275 2.181899 2.180520 1.093228 8.381296 5.939683 10.892267 12.067271 10.682624 4.347536 2.517449 0.000000 C13H8Cl4O2S 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 0 362.01489999999984 AuxInfo=1/0/N:15,20,14,19,12,17,18,9,10,16,8,13,11,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s11;s9s12;s5;s3s10;s10;s4s17;s16;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847150 0.1135694 0.1033401 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= 12246 NPrTT= 59092 LenC2= 9736 LenP2D= 29210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 236 238 238 238 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.86106204096 -2885.58538143863 1.275680602328 -2886.84324803349 -1.257866594852 -2886.99396957890 -0.150721545415 -2887.41956719998 -0.425597621078 -2887.39422764106 0.025339558915 -2887.48827047494 -0.094042833882 -2887.50082014188 -0.012549666938 -2887.50198845268 -0.001168310796 -2887.50243807444 -0.000449621766 -2887.50247598457 -0.000037910126 -2887.50248631590 -0.000010331330 -2887.50248835944 -0.000002043538 -2887.50282872499 -0.000340365554 -2887.50282873995 -0.000000014958 -2887.50282831308 0.000000426871 -2887.50282903958 -0.000000726504 -2887.50282915445 -0.000000114871 -2887.50282916292 -0.000000008466 -2887.50282916384 -0.000000000916 -2887.50282916395 -0.000000000112 -2887.50282916393 0.000000000017 -2887.50282916 22 2.878160259087e+03 -1.116186531894e+04 3.230015832783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795722. IVT= 218698 IEndB= 218698 NGot= 939524096 MDV= 398215543 LenX= 398215543 LenY= 398149566 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= 32896 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549585791. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.74D-14 1.15D-09 XBig12= 5.58D+02 8.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.74D-14 1.15D-09 XBig12= 2.47D+02 3.66D+00. 84 vectors produced by pass 2 Test12= 1.74D-14 1.15D-09 XBig12= 1.01D+00 1.39D-01. 84 vectors produced by pass 3 Test12= 1.74D-14 1.15D-09 XBig12= 1.85D-03 3.11D-03. 82 vectors produced by pass 4 Test12= 1.74D-14 1.15D-09 XBig12= 7.83D-07 6.49D-05. 19 vectors produced by pass 5 Test12= 1.74D-14 1.15D-09 XBig12= 1.37D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.15D-09 XBig12= 3.47D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 440 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.229 12.265 200.791 4.121 -0.087 144.889 494.885 16.262 471.794 -4.095 -20.508 289.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2314.100S 2017-10-13T19:09:23.000+02:00 -100.74195 -100.73631 -100.72800 -100.72275 -88.30569 -18.77081 -18.77005 -10.01859 -10.01289 -9.99803 -9.99367 -9.98510 -9.97617 -9.96960 -9.95981 -9.95473 -9.95439 -9.95186 -9.95177 -9.95133 -9.22078 -9.21518 -9.20696 -9.20172 -7.89749 -7.04710 -7.04142 -7.03283 -7.03274 -7.03190 -7.02765 -7.02723 -7.02630 -7.01903 -7.01848 -7.01368 -7.01328 -5.91716 -5.91555 -5.91473 -0.97744 -0.88437 -0.87087 -0.84873 -0.81645 -0.81037 -0.80179 -0.77179 -0.75109 -0.73006 -0.70660 -0.70407 -0.68079 -0.63602 -0.59849 -0.58971 -0.57822 -0.55441 -0.50579 -0.48801 -0.48498 -0.46580 -0.46148 -0.44021 -0.43750 -0.43612 -0.43189 -0.42541 -0.41394 -0.41207 -0.40284 -0.39066 -0.38960 -0.38354 -0.36755 -0.36020 -0.35891 -0.33789 -0.32777 -0.32700 -0.31476 -0.29560 -0.29389 -0.28927 -0.28738 -0.27612 -0.25899 -0.25845 -0.25470 -0.24761 -0.24423 -0.24052 -0.23819 -0.10897 -0.09904 -0.08667 -0.07844 -0.07214 -0.06500 -0.04081 -0.03254 -0.02752 -0.01843 -0.01197 0.00386 0.05095 0.06071 0.08187 0.09557 0.10233 0.11558 0.12448 0.12800 0.13298 0.13711 0.15207 0.16366 0.17741 0.18695 0.18842 0.19743 0.20669 0.21442 0.23026 0.23510 0.24406 0.25186 0.26100 0.27376 0.29360 0.29569 0.30144 0.30934 0.31655 0.32131 0.32773 0.33414 0.33626 0.34541 0.35120 0.35655 0.36049 0.36341 0.37017 0.37237 0.37824 0.38388 0.40222 0.40337 0.41936 0.43194 0.44152 0.45148 0.45847 0.46589 0.47483 0.49431 0.50387 0.51685 0.52486 0.53009 0.53316 0.56518 0.57126 0.57624 0.58956 0.59675 0.60573 0.62541 0.63689 0.64372 0.66849 0.67322 0.67815 0.68722 0.69310 0.70632 0.71490 0.72663 0.73738 0.74385 0.74907 0.76341 0.78163 0.78970 0.79587 0.81169 0.82367 0.85075 0.86301 0.87664 0.89377 0.90420 0.91775 0.93955 0.95329 0.97430 0.98409 0.99072 1.01341 1.03028 1.03746 1.06416 1.08640 1.09665 1.13650 1.14684 1.16708 1.17362 1.20803 1.22695 1.30934 1.36455 1.38883 1.40450 1.53565 5.05252 5.07837 5.10516 5.84493 5.84791 5.85775 5.86460 5.86794 5.88036 5.88465 5.89046 5.89285 5.89476 5.91738 5.96419 7.35483 8.75409 8.78817 8.83376 8.91664 22.19751 22.37931 22.48234 22.49891 22.52186 22.53899 22.57566 22.62200 22.63378 22.64897 22.65985 22.74506 22.75398 41.40451 41.43910 191.60043 217.65055 217.69360 217.73991 217.83358 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 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.032949 0.032778 -0.024542 -0.036449 0.924906 -0.519104 -0.547283 -0.062869 0.452695 0.440768 -0.116658 -0.248614 -0.321586 -0.350019 -0.730003 -0.356434 -0.308573 -0.104476 -0.195097 -0.215232 0.317549 0.273863 0.277650 0.296414 0.270336 0.284480 0.265331 0.267223 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 Cl Cl S O O C C C C C C C C C C C C C 0.032949 0.032778 -0.024542 -0.036449 0.924906 -0.519104 -0.547283 -0.062869 0.452695 0.440768 -0.116658 0.068934 -0.321586 -0.076156 0.114396 -0.356434 -0.024093 -0.104476 0.070233 0.051991 0.00000 -1.23250596e+00 1.08660687e+00 1.30578647e+00 3.04228702e+02 1.22650383e+01 2.00791041e+02 4.12058346e+00 -8.74662666e-02 1.44889110e+02 -6.2758 -3.5991 -0.0034 -0.0012 0.0006 2.4527 15.8268 27.8903 56.1967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8006 27.8499 56.1931 58.3287 61.9300 89.9276 115.2313 125.7241 135.1231 144.2876 174.0903 200.9314 202.9928 214.9774 234.4997 240.6469 266.1474 279.7780 297.2104 310.0770 315.2735 345.9603 372.6146 407.3489 418.6854 451.5593 472.3286 498.4246 514.0846 519.5892 577.0108 590.0768 619.6035 646.2629 708.8958 712.3659 726.0788 754.6812 796.5302 814.9789 824.3790 856.4098 892.9249 894.6229 950.7591 976.5243 984.3604 993.6384 1014.3240 1026.7342 1077.1007 1086.3220 1133.5476 1138.8212 1156.9337 1244.4164 1274.5091 1302.8255 1334.4537 1351.8718 1360.0809 1378.6435 1409.1690 1421.5177 1421.8687 1462.4801 1551.2259 1561.2653 1576.8642 1598.8538 3031.4338 3138.4699 3166.6548 3169.3936 3171.6385 3179.8717 3185.1816 3189.5475 13.8670 8.6271 8.2396 8.2008 12.1793 10.0363 5.9267 9.0423 7.6875 1.1736 4.7440 7.9949 20.8704 8.9153 8.4674 6.5133 6.2040 8.0094 10.6778 13.5736 10.3106 7.2619 10.5550 5.1225 5.8970 4.9284 6.3680 6.2875 6.2936 7.0006 8.9620 5.1639 5.8575 7.4846 6.3810 8.2982 5.5721 6.2709 12.6912 1.3451 7.1065 1.3683 1.7277 2.3540 1.3411 1.4571 1.3917 4.5111 1.8896 7.0935 6.8910 1.8970 1.6302 1.8338 1.4260 1.5131 1.8964 1.1397 3.8184 10.5350 8.7512 3.0824 1.0555 1.4279 1.5858 3.4646 8.0399 7.2718 7.2917 8.2581 1.0245 1.0900 1.0890 1.0954 1.0930 1.1071 1.0980 1.1082 0.0020 0.0039 0.0153 0.0164 0.0275 0.0478 0.0464 0.0842 0.0827 0.0144 0.0847 0.1902 0.5067 0.2428 0.2743 0.2222 0.2589 0.3694 0.5557 0.7689 0.6038 0.5121 0.8634 0.5008 0.6091 0.5921 0.8370 0.9203 0.9800 1.1135 1.7580 1.0594 1.3249 1.8418 1.8893 2.4811 1.7308 2.1043 4.7441 0.5264 2.8455 0.5913 0.8116 1.1100 0.7143 0.8186 0.7945 2.6242 1.1454 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