Gaussian 09 GINC-KIMIK2064 CBGUSER 000295227 EM64L-G09RevD.01 16-Apr-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 269.6625999999998 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,9,8,6,7,11,1,5,3,4,2/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;;s6;s6;s1s8s9;s8s10;s7;s7;s13;s14;s8;s15s16;s5;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11451.inp" -scrdir="/scratch/" chk=000295227.chk nprocshared=4 mem=3GB #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 000295227 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 5 5 6 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 17 18 11 3 4 5 7 6 19 9 10 13 14 11 12 17 11 20 12 21 22 15 23 16 24 18 25 18 26 27 28 29 30 1.7297 1.4474 1.442 1.7309 1.7241 1.4156 1.0292 1.4083 1.4145 1.3998 1.3988 1.4027 1.4046 1.4899 1.3918 1.0965 1.3924 1.0873 1.0907 1.3971 1.0962 1.3982 1.0961 1.3999 1.0892 1.3989 1.0896 1.101 1.1016 1.0968 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 6 5 5 9 2 2 13 11 11 12 6 6 11 6 6 12 1 1 8 8 8 10 7 7 15 7 7 16 13 13 18 14 14 18 8 8 8 27 27 28 15 15 16 2 2 2 2 2 2 5 5 5 6 6 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 17 17 17 18 18 18 4 5 7 5 7 7 6 19 19 9 10 10 13 14 14 12 17 17 11 20 20 12 21 21 8 9 9 10 22 22 15 23 23 16 24 24 18 25 25 18 26 26 27 28 29 28 29 29 16 30 30 121.3082 102.2408 109.8609 108.9052 109.4922 103.3576 126.2631 118.2155 115.3396 121.632 118.6769 119.6837 119.5594 120.3481 120.0898 117.3786 120.7874 121.8325 118.4117 121.6137 119.8892 120.1388 120.2356 119.6254 118.6575 118.1736 123.1686 121.1892 119.4273 119.3833 120.0058 120.1449 119.8465 119.9624 120.4151 119.6212 119.8492 120.0364 120.1143 119.8907 119.9304 120.1789 111.2375 111.1018 112.8479 106.7309 107.3459 107.2726 120.1997 119.8871 119.913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 4 4 7 7 3 3 4 4 5 5 2 2 19 19 5 5 10 10 5 5 9 9 2 2 14 14 2 2 13 13 12 12 17 17 11 11 17 17 11 11 11 12 12 12 6 6 20 20 6 6 21 21 7 7 23 23 7 7 24 24 13 13 25 25 14 14 26 26 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 6 19 6 19 6 19 13 14 13 14 13 14 9 10 9 10 11 20 11 20 12 21 12 21 15 23 15 23 16 24 16 24 1 9 1 9 10 22 10 22 27 28 29 27 28 29 1 8 1 8 8 22 8 22 18 25 18 25 18 26 18 26 16 30 16 30 15 30 15 30 -169.7538 5.0996 -40.2335 134.6199 76.1153 -109.0314 -15.6989 163.6963 -151.2565 28.1387 92.8112 -87.7936 13.36 -165.6434 -161.6224 19.3741 -177.0259 6.3384 1.9677 -174.668 177.7046 -2.1172 -1.3187 178.8594 179.9109 0.5121 0.5141 -178.8847 -179.9594 -0.3866 -0.5673 179.0055 179.5245 -0.3192 -0.039 -179.8826 1.0157 -179.1596 -179.4258 0.399 -59.0974 59.655 -179.8173 121.3589 -119.8888 0.639 178.9872 -1.1684 -4.3173 175.5271 -0.2093 179.9659 179.6137 -0.2111 -0.1188 -179.9495 179.2818 -0.5489 0.2255 -179.8701 -179.3507 0.5537 -0.2229 179.9305 179.6076 -0.2389 0.1696 -179.9839 -179.7346 0.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 9870 NPrTT= 49240 LenC2= 8714 LenP2D= 27593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00496 0.00705 0.00996 0.01220 0.01577 0.01826 0.01929 0.02016 0.02048 0.02075 0.02094 0.02095 0.02103 0.02108 0.02109 0.02111 0.02112 0.02122 0.02127 0.02144 0.02236 0.02449 0.07086 0.07242 0.07346 0.09061 0.10590 0.12259 0.14397 0.15310 0.15697 0.15913 0.15983 0.15986 0.15997 0.15999 0.16000 0.16001 0.16016 0.16267 0.17596 0.19361 0.21440 0.22003 0.22026 0.22136 0.22872 0.23731 0.24232 0.24761 0.24967 0.25161 0.25999 0.26834 0.30707 0.33402 0.33543 0.33708 0.34095 0.34097 0.34122 0.34156 0.34704 0.34746 0.34863 0.34912 0.35360 0.39995 0.41199 0.41678 0.41908 0.42475 0.44021 0.44357 0.44560 0.45489 0.45734 0.45805 0.45849 0.46617 0.47207 0.53171 0.97278 RFO step: Lambda=-9.03624377D-09. 1 2 0.00068237 0.00000019 0.00000019 0.00000011 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 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.45796 3.06945 3.06321 3.66996 3.58681 2.68081 1.95639 2.69094 2.68865 2.65520 2.65487 2.68337 2.68330 2.85878 2.64945 2.06581 2.66232 2.07252 2.07089 2.67221 2.06946 2.67318 2.06824 2.67529 2.06903 2.67402 2.06880 2.08901 2.08950 2.08368 2.06982 2.15798 1.79867 1.88788 1.84192 1.87254 1.89063 2.04945 1.81414 2.01181 2.07232 2.12826 2.08162 2.05302 2.06220 2.16791 2.02508 2.13841 2.11969 2.07223 2.08927 2.12160 2.09495 2.09335 2.09475 2.07192 2.05107 2.15999 2.13146 2.06717 2.08440 2.04969 2.10433 2.12859 2.04839 2.10627 2.12820 2.09683 2.08814 2.09818 2.09807 2.08615 2.09895 1.94308 1.94098 1.93572 1.85775 1.89298 1.89056 2.10540 2.08859 2.08914 2.89936 0.65430 -1.09919 2.93894 0.90175 -1.34331 -0.33883 2.79250 -2.70312 0.42821 1.59932 -1.55253 1.14062 -2.04909 -2.99525 0.09823 3.09948 -0.02834 0.00470 -3.12313 -3.06021 0.06372 0.03301 -3.12624 3.13696 0.03092 0.00630 -3.09974 3.14158 -0.02692 -0.01100 3.10369 3.13933 0.02000 0.00178 -3.11756 0.01973 -3.14077 -3.12585 -0.00316 -1.01064 1.05793 -3.12020 2.13520 -2.07941 0.02565 3.13150 -0.03210 -0.02412 3.09546 -0.04617 3.11451 3.11310 -0.00941 0.00479 -3.12874 3.11031 -0.02323 0.00462 3.13905 -3.10971 0.02473 -0.01078 -3.14067 3.12270 -0.00718 0.00591 3.13579 -3.12847 0.00141 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00002 -0.00003 0.00002 0.00001 0.00003 0.00005 -0.00001 0.00002 -0.00005 -0.00005 -0.00009 -0.00008 0.00000 0.00001 0.00003 0.00005 -0.00023 -0.00022 -0.00021 -0.00026 -0.00025 -0.00024 0.00003 0.00003 0.00003 0.00003 0.00008 0.00006 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00013 0.00006 -0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00010 -0.00007 -0.00006 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00022 -0.00002 -0.00023 -0.00003 -0.00024 -0.00003 0.00013 0.00011 0.00017 0.00014 0.00019 0.00016 0.00026 0.00018 0.00002 -0.00006 -0.00006 -0.00007 0.00001 0.00001 0.00006 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00005 0.00000 0.00002 -0.00003 0.00009 -0.00001 0.00006 -0.00003 0.00000 0.00003 0.00003 0.00006 -0.00040 -0.00039 -0.00038 -0.00042 -0.00042 -0.00041 -0.00010 0.00000 -0.00009 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00005 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00006 -0.00003 -0.00006 0.00017 0.00011 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00010 -0.00002 -0.00006 0.00002 -0.00002 -0.00010 0.00012 -0.00007 0.00002 -0.00007 0.00004 -0.00006 0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00050 -0.00043 -0.00050 -0.00043 -0.00051 -0.00044 0.00012 0.00006 0.00015 0.00009 0.00022 0.00016 -0.00011 -0.00025 -0.00009 -0.00023 -0.00007 -0.00008 0.00006 0.00006 0.00002 0.00006 -0.00012 -0.00008 -0.00006 -0.00007 0.00001 -0.00001 0.00007 0.00005 0.00001 -0.00001 0.00004 -0.00006 -0.00002 -0.00011 0.00000 0.00005 0.00005 0.00010 -0.00063 -0.00061 -0.00059 -0.00069 -0.00067 -0.00065 -0.00007 0.00003 -0.00006 0.00003 0.00009 0.00004 0.00005 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00005 0.00001 0.00003 -0.00001 3.45791 3.06951 3.06319 3.66990 3.58698 2.68092 1.95640 2.69089 2.68863 2.65519 2.65484 2.68336 2.68329 2.85878 2.64948 2.06581 2.66233 2.07251 2.07089 2.67221 2.06946 2.67319 2.06824 2.67529 2.06903 2.67402 2.06880 2.08902 2.08949 2.08368 2.06982 2.15795 1.79877 1.88786 1.84186 1.87257 1.89061 2.04934 1.81426 2.01174 2.07234 2.12820 2.08166 2.05296 2.06221 2.16796 2.02509 2.13840 2.11969 2.07220 2.08932 2.12158 2.09494 2.09338 2.09473 2.07193 2.05106 2.15999 2.13145 2.06719 2.08440 2.04967 2.10434 2.12861 2.04836 2.10632 2.12818 2.09683 2.08815 2.09818 2.09806 2.08615 2.09895 1.94307 1.94101 1.93572 1.85776 1.89296 1.89056 2.10542 2.08858 2.08913 2.89886 0.65387 -1.09969 2.93850 0.90124 -1.34376 -0.33871 2.79256 -2.70297 0.42830 1.59953 -1.55238 1.14052 -2.04933 -2.99534 0.09799 3.09941 -0.02842 0.00476 -3.12307 -3.06020 0.06378 0.03289 -3.12632 3.13690 0.03084 0.00631 -3.09975 -3.14153 -0.02686 -0.01099 3.10367 3.13937 0.01994 0.00175 -3.11767 0.01973 -3.14072 -3.12580 -0.00306 -1.01127 1.05732 -3.12079 2.13452 -2.08008 0.02500 3.13144 -0.03208 -0.02418 3.09549 -0.04607 3.11455 3.11315 -0.00941 0.00479 -3.12874 3.11032 -0.02321 0.00458 3.13903 -3.10972 0.02473 -0.01081 -3.14065 3.12268 -0.00716 0.00596 3.13580 -3.12844 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002430 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708008e-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 2 2 2 5 5 6 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 17 18 11 3 4 5 7 6 19 9 10 13 14 11 12 17 11 20 12 21 22 15 23 16 24 18 25 18 26 27 28 29 30 1.8299 1.6243 1.621 1.9421 1.8981 1.4186 1.0353 1.424 1.4228 1.4051 1.4049 1.42 1.4199 1.5128 1.402 1.0932 1.4088 1.0967 1.0959 1.4141 1.0951 1.4146 1.0945 1.4157 1.0949 1.415 1.0948 1.1055 1.1057 1.1026 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 6 5 5 9 2 2 13 11 11 12 6 6 11 6 6 12 1 1 8 8 8 10 7 7 15 7 7 16 13 13 18 14 14 18 8 8 8 27 27 28 15 15 16 2 2 2 2 2 2 5 5 5 6 6 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 17 17 17 18 18 18 4 5 7 5 7 7 6 19 19 9 10 10 13 14 14 12 17 17 11 20 20 12 21 21 8 9 9 10 22 22 15 23 23 16 24 24 18 25 25 18 26 26 27 28 29 28 29 29 16 30 30 123.643 103.0561 108.1673 105.5344 107.2888 108.3253 117.4246 103.9426 115.2683 118.7349 121.9405 119.2679 117.6295 118.1553 124.2123 116.0285 122.5217 121.4494 118.73 119.7064 121.5588 120.0318 119.9399 120.0206 118.7121 117.5179 123.7583 122.1234 118.4404 119.4275 117.4389 120.5692 121.9594 117.364 120.6803 121.9371 120.1395 119.6418 120.2171 120.2104 119.5276 120.2607 111.3305 111.2101 110.9085 106.4414 108.46 108.3209 120.6306 119.6673 119.6987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 4 4 7 7 3 3 4 4 5 5 2 2 19 19 5 5 10 10 5 5 9 9 2 2 14 14 2 2 13 13 12 12 17 17 11 11 17 17 11 11 11 12 12 12 6 6 20 20 6 6 21 21 7 7 23 23 7 7 24 24 13 13 25 25 14 14 26 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 6 19 6 19 6 19 13 14 13 14 13 14 9 10 9 10 11 20 11 20 12 21 12 21 15 23 15 23 16 24 16 24 1 9 1 9 10 22 10 22 27 28 29 27 28 29 1 8 1 8 8 22 8 22 18 25 18 25 18 26 18 26 16 30 16 30 15 30 15 166.1211 37.4885 -62.9788 168.3886 51.6665 -76.9661 -19.4136 159.9987 -154.8776 24.5347 91.634 -88.9537 65.3528 -117.4041 -171.6152 5.6279 177.5872 -1.624 0.269 -178.9422 -175.3374 3.6508 1.8915 -179.1203 179.7344 1.7714 0.361 -177.6021 -180.0004 -1.5421 -0.6301 177.8282 179.8704 1.1458 0.1017 -178.6228 1.1305 -179.9526 -179.0981 -0.1813 -57.9054 60.6149 -178.7742 122.3382 -119.1415 1.4695 179.422 -1.8394 -1.382 177.3567 -2.6452 178.4483 178.3674 -0.539 0.2746 -179.2637 178.2074 -1.3309 0.2645 179.8544 -178.1731 1.4168 -0.6178 -179.9469 178.9178 -0.4113 0.3388 179.6676 -179.2481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.6625999999998 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,9,8,6,7,11,1,5,3,4,2/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;;s6;s6;s1s8s9;s8s10;s7;s7;s13;s14;s8;s15s16;s5;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.609923 0.000000 6.992180 1.447404 0.000000 4.919088 1.441986 2.518616 0.000000 5.147314 1.730865 2.480567 2.587000 0.000000 3.990216 2.810421 3.840220 3.162289 1.415616 0.000000 5.818180 1.724117 2.600612 2.590569 2.710599 3.463818 0.000000 2.699332 5.466731 6.640020 5.399052 4.244590 2.830119 5.758293 0.000000 2.683677 3.198275 4.495341 2.948522 2.465445 1.408300 3.714105 2.457791 0.000000 4.500999 4.070215 4.894453 4.564288 2.434453 1.414502 4.570340 2.436664 2.440715 0.000000 1.729684 4.579625 5.877280 4.258430 3.716312 2.405325 4.909160 1.402680 1.391788 2.771319 0.000000 3.991079 5.228243 6.192968 5.493326 3.712411 2.432611 5.590413 1.404556 2.811254 1.392446 2.398395 0.000000 7.110510 2.704307 2.931138 3.823443 3.527246 4.448740 1.399813 6.786443 4.951144 5.326362 6.104560 6.423712 0.000000 5.055846 2.714063 3.873775 2.981753 3.485628 3.733938 1.398776 5.423898 3.520442 4.832745 4.465612 5.559581 2.424744 0.000000 7.676298 4.004855 4.319866 4.971141 4.721495 5.428293 2.422303 7.424016 5.812249 6.182769 6.797447 7.128892 1.397139 2.799811 0.000000 5.823346 4.011942 5.008539 4.357443 4.690568 4.859298 2.421773 6.201884 4.653436 5.762360 5.372939 6.360305 2.798899 1.398177 2.426211 0.000000 3.004254 6.914710 8.119565 6.747694 5.734299 4.319868 7.113736 1.489947 3.813652 3.809692 2.515337 2.529876 8.136931 6.619486 8.655028 7.245426 0.000000 7.110765 4.517989 5.185931 5.184429 5.200557 5.598593 2.793902 7.160627 5.685054 6.372183 6.478260 7.097219 2.420422 2.420991 1.399852 1.398884 8.246283 0.000000 6.009015 2.395744 2.576838 3.410125 1.029195 2.076127 3.386862 4.765433 3.339514 2.579325 4.473096 3.962385 3.883387 4.343877 5.102283 5.461221 6.235977 5.777333 0.000000 2.815523 2.842760 4.205748 2.164296 2.741533 2.191964 3.429213 3.439270 1.096548 3.445132 2.158828 3.905582 4.790473 3.155303 5.684015 4.394297 4.673432 5.519109 3.717832 0.000000 5.588267 4.370637 4.907101 5.114242 2.658902 2.175299 4.888731 3.416060 3.427836 1.087289 3.858583 2.148934 5.400327 5.381550 6.275804 6.259262 4.677487 6.659856 2.376345 4.350633 0.000000 4.858742 6.180463 7.042187 6.537436 4.581826 3.417995 6.503489 2.160473 3.901863 2.149130 3.391854 1.090669 7.213582 6.510931 7.857409 7.216713 2.744529 7.855654 4.655062 4.995862 2.465067 0.000000 7.837102 2.854718 2.529195 4.143403 3.608354 4.758289 2.168497 7.309281 5.474172 5.555350 6.701662 6.781663 1.096216 3.418855 2.162902 3.895053 8.717921 3.413721 3.693391 5.355102 5.444031 7.513797 0.000000 4.101800 2.876443 4.228692 2.642427 3.539308 3.496512 2.170317 4.873014 2.891133 4.682971 3.743298 5.246267 3.420710 1.096064 3.895814 2.161288 6.003892 3.412303 4.520224 2.348796 5.412410 6.265439 4.327632 0.000000 8.727166 4.863419 4.931629 5.924567 5.522310 6.306399 3.409824 8.330289 6.808931 6.949197 7.790316 7.928084 2.159145 3.889035 1.089232 3.413256 9.554783 2.162415 5.751815 6.726892 6.908381 8.576910 2.487947 4.985019 0.000000 5.627729 4.873190 5.978149 4.991660 5.473978 5.417128 3.408921 6.305551 4.978222 6.272070 5.463029 6.662846 3.888509 2.159263 3.414206 1.089612 7.170339 2.162547 6.309399 4.704148 6.879806 7.507306 4.984650 2.483612 4.314018 0.000000 2.908444 7.222302 8.511179 7.025072 6.203933 4.819441 7.186750 2.149577 4.159279 4.455671 2.833747 3.265964 8.196522 6.500853 8.556626 6.947629 1.101029 7.981801 6.802543 4.910061 5.352349 3.523267 8.888537 5.875940 9.462747 6.720319 0.000000 2.914287 7.333402 8.537895 6.979820 6.225364 4.825143 7.701459 2.148361 4.158894 4.452972 2.835594 3.256647 8.820910 7.201788 9.420471 7.923461 1.101646 9.009875 6.747790 4.884341 5.348038 3.505665 9.386821 6.467498 10.362418 7.822080 1.767554 0.000000 4.099604 7.586070 8.702575 7.564258 6.247768 4.863204 7.778737 2.166068 4.622171 4.052374 3.441823 2.662917 8.692679 7.377651 9.186804 7.952461 1.096766 8.841984 6.604857 5.572577 4.728142 2.417401 9.210807 6.864911 10.017752 7.918761 1.770652 1.770317 0.000000 7.830725 5.609157 6.244741 6.244746 6.242694 6.567243 3.885072 7.910222 6.617104 7.247612 7.292032 7.877580 3.408870 3.409628 2.161597 2.161004 8.888929 1.091171 6.794375 6.480745 7.520831 8.573732 4.313635 4.311759 2.490076 2.490788 8.522776 9.692067 9.449644 0.000000 0.5557881 0.2163851 0.1972792 -9.96437 -9.95726 -9.95591 -9.94184 -9.94171 -9.93582 -9.93470 -9.93413 -9.91841 -9.91306 -9.91181 -9.90945 -9.89138 -9.18742 -7.95006 -7.01254 -6.99955 -6.99871 -5.97002 -5.96722 -5.96533 -1.10937 -0.98665 -0.87303 -0.83004 -0.82465 -0.76975 -0.74786 -0.71294 -0.71049 -0.67697 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97438 1.00969 1.08708 0.92337 1.80096 1.80224 1.78585 0.22713 0.22745 0.22814 0.90426 0.91596 0.71458 0.89971 0.95448 0.58700 0.74089 1.22759 0.97489 1.00630 1.15170 0.38809 1.79899 1.80099 1.79931 0.20816 0.20789 0.20779 0.73926 0.76313 0.74282 0.34996 0.43816 0.28984 1.13252 0.85905 0.95694 1.02311 1.11602 1.15828 1.14066 0.37326 0.40145 0.40537 1.13252 0.85904 0.95724 1.02359 1.17133 1.20564 1.04091 0.40481 0.42783 0.30637 1.15915 0.83107 0.79856 0.86009 0.97135 1.18637 0.95385 0.24145 0.49751 0.31099 1.17439 0.81408 0.76650 0.28792 0.81179 0.81077 0.95105 -0.04983 0.11132 -0.26416 1.17421 0.81388 0.75079 0.50581 0.90634 0.86306 0.91159 0.11016 -0.03722 0.07828 1.17432 0.81398 0.75584 0.32197 0.88593 0.81850 0.90730 -0.05918 0.11296 -0.28727 1.17426 0.81400 0.74549 0.51365 0.89020 0.84051 0.93016 0.08464 0.18887 0.15108 1.17430 0.81411 0.74778 0.52781 0.90310 0.82365 0.92012 0.18220 0.22961 0.12862 1.17435 0.81378 0.74380 0.71327 0.92275 0.87215 0.80542 0.13364 0.23164 -0.04846 1.17438 0.81403 0.75415 0.53430 0.89478 0.80145 0.92837 0.15296 0.22060 0.12956 1.17437 0.81404 0.75525 0.54024 0.85306 0.91093 0.85562 0.09791 0.05759 0.19966 1.17437 0.81401 0.75736 0.52567 0.88159 0.89517 0.84358 0.16679 -0.00805 0.13413 1.17439 0.81413 0.75769 0.51194 0.88047 0.88920 0.85167 0.18293 0.01145 0.12609 1.17438 0.81412 0.75766 0.51705 0.86288 0.89882 0.86030 0.07836 0.07693 0.18097 1.17415 0.81431 0.72253 0.71712 0.88811 0.92069 0.94256 0.15638 0.21551 0.26355 1.17442 0.81412 0.76066 0.52566 0.85772 0.91695 0.83513 0.08990 0.15537 0.08941 0.47889 0.16331 0.50368 0.17984 0.51833 0.25145 0.51807 0.24087 0.50845 0.20976 0.50976 0.22983 0.51649 0.23777 0.51613 0.23618 0.50847 0.24913 0.50790 0.24658 0.51431 0.26094 0.51652 0.23998 -0.5335 5.3144 -2.4516 5.8769 -111.1953 -125.3416 -113.1542 -11.2659 -3.7829 5.4742 5.3684 -8.7779 3.4095 -11.2659 -3.7829 5.4742 -41.3906 43.9081 -55.6208 -12.3667 61.8947 -35.2819 -9.5498 4.7501 -0.2174 -5.7709 -4987.9514 -1385.7673 -1075.7466 -141.8815 20.5321 -170.1054 -91.7287 -2.8882 -101.8124 -1076.4904 -1070.2757 -415.3173 -92.5229 -28.5194 -13.3145 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 0 269.6625999999998 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,9,8,6,7,11,1,5,3,4,2/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;;s6;s6;s1s8s9;s8s10;s7;s7;s13;s14;s8;s15s16;s5;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.891081 0.000000 7.415192 1.624281 0.000000 5.129875 1.620983 2.860638 0.000000 5.212765 1.942059 2.799123 2.843480 0.000000 4.103891 2.884777 4.090652 3.378776 1.418625 0.000000 6.274207 1.898058 2.857168 2.838826 3.113220 3.493983 0.000000 2.803811 5.498225 6.889291 5.536688 4.293823 2.876651 5.527696 0.000000 2.772150 3.423668 4.846681 3.213669 2.445932 1.423983 4.092176 2.488897 0.000000 4.623220 3.967899 5.022421 4.686721 2.484428 1.422773 4.084309 2.475588 2.456219 0.000000 1.829876 4.716964 6.188185 4.433632 3.720589 2.431612 5.042293 1.419978 1.402027 2.793529 0.000000 4.103422 5.144504 6.345461 5.598023 3.761500 2.452650 5.076512 1.419942 2.824428 1.408839 2.408762 0.000000 7.551520 2.837327 3.106011 4.077184 3.881569 4.404940 1.405073 6.460136 5.265020 4.700645 6.184385 5.761351 0.000000 5.613663 2.844799 4.113125 3.114455 3.861161 3.772009 1.404898 5.118328 3.973045 4.297220 4.622759 4.944897 2.483497 0.000000 8.185158 4.153196 4.503986 5.211873 5.100293 5.369765 2.409344 6.965045 6.163054 5.417244 6.865289 6.263214 1.414072 2.848134 0.000000 6.457527 4.158159 5.243206 4.507222 5.082774 4.865911 2.408678 5.750961 5.112316 5.070034 5.511893 5.524010 2.846713 1.414586 2.459240 0.000000 3.129748 6.958743 8.383725 6.888698 5.806308 4.389428 6.848545 1.512799 3.877248 3.862708 2.571898 2.558575 7.757401 6.261468 8.098182 6.689447 0.000000 7.700169 4.670506 5.397930 5.382534 5.595579 5.557962 2.772464 6.641719 6.093051 5.573327 6.568026 6.148525 2.452376 2.453115 1.415702 1.415032 7.602776 0.000000 6.115526 2.410869 2.745146 3.662907 1.035279 2.082818 3.348727 4.836575 3.350562 2.629346 4.506817 4.024510 3.741123 4.319706 4.956701 5.400110 6.328036 5.661447 0.000000 2.903290 3.223470 4.621289 2.564443 2.664226 2.183024 4.211160 3.477630 1.093178 3.446894 2.182895 3.917244 5.487496 4.117713 6.487711 5.389256 4.753909 6.441823 3.683606 0.000000 5.719805 4.179584 4.939562 5.210988 2.733281 2.187387 4.178332 3.462512 3.452006 1.096730 3.890143 2.175711 4.466556 4.637038 5.148487 5.290944 4.733513 5.516228 2.442756 4.356320 0.000000 4.970274 6.040870 7.145890 6.618411 4.647172 3.442502 5.797457 2.167785 3.920259 2.168606 3.405091 1.095867 6.297314 5.672155 6.638870 6.049488 2.750642 6.515596 4.732444 5.012977 2.495988 0.000000 8.188292 2.936936 2.626715 4.383213 3.891367 4.693614 2.176834 7.030917 5.702330 5.011079 6.746118 6.218808 1.095112 3.464252 2.199599 3.941083 8.398428 3.456995 3.527712 5.882853 4.617868 6.736874 0.000000 4.727766 2.951432 4.433014 2.665174 3.855602 3.599424 2.177320 4.711147 3.406643 4.328032 3.991860 4.830475 3.464525 1.094467 3.941926 2.199292 5.810798 3.456654 4.539886 3.400857 4.900981 5.678054 4.350088 0.000000 9.222007 5.012084 5.092338 6.181082 5.890304 6.235094 3.407266 7.845145 7.136496 6.163159 7.839834 7.026955 2.174814 3.942930 1.094883 3.450351 8.954966 2.182470 5.591877 7.492954 5.735586 7.289872 2.535430 5.036600 0.000000 6.341899 5.018668 6.219820 5.106853 5.861017 5.450623 3.405958 5.844661 5.469959 5.611632 5.635922 5.822024 3.941448 2.173941 3.450670 1.094761 6.576251 2.182231 6.274380 5.746395 5.956551 6.311714 5.035737 2.533309 4.353945 0.000000 3.011549 7.195344 8.708496 6.977033 6.304831 4.904804 6.915935 2.174214 4.232980 4.517513 2.890868 3.303820 7.878914 6.122059 8.103310 6.422343 1.105457 7.430123 6.904659 4.996901 5.415951 3.540038 8.630532 5.600645 8.996802 6.136585 0.000000 3.050539 7.531179 8.934868 7.339140 6.275265 4.896351 7.642601 2.172903 4.231513 4.509971 2.906406 3.284527 8.615328 7.100381 9.056473 7.640307 1.105714 8.603552 6.839652 4.988357 5.409473 3.510729 9.203406 6.554791 9.932723 7.531745 1.771032 0.000000 4.228357 7.523415 8.870861 7.646434 6.288948 4.891499 7.271807 2.166785 4.655436 4.060621 3.476755 2.653511 8.022129 6.743413 8.254196 7.025621 1.102636 7.782140 6.659328 5.622971 4.735738 2.382383 8.639930 6.444600 9.018627 6.930328 1.791581 1.790222 0.000000 8.451048 5.765798 6.454193 6.439387 6.640736 6.521175 3.867760 7.330324 7.030537 6.403467 7.375292 6.842897 3.441858 3.442648 2.176900 2.176635 8.147373 1.095300 6.673427 7.425056 6.309951 7.086542 4.363026 4.362595 2.508882 2.509381 7.898669 9.190372 8.238546 0.000000 0.5042017 0.2146693 0.1914800 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 9870 NPrTT= 49240 LenC2= 8692 LenP2D= 27415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.85D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1563.96120805382 -1563.90819446146 0.053013592361 -1564.36784273107 -0.459648269610 -1564.39656346742 -0.028720736356 -1564.56954012650 -0.172976659074 -1564.57790169625 -0.008361569754 -1564.58011606598 -0.002214369730 -1564.58060171990 -0.000485653916 -1564.58065473987 -0.000053019970 -1564.58065575124 -0.000001011369 -1564.58071753378 -0.000061782540 -1564.58071795099 -0.000000417218 -1564.58071773675 0.000000214241 -1564.58071808064 -0.000000343887 -1564.58071808747 -0.000000006836 -1564.58071808854 -0.000000001065 -1564.58071808859 -0.000000000046 -1564.58071808860 -0.000000000011 -1564.58071808858 0.000000000019 -1564.58071809 19 1.560721420114e+03 -6.799802072130e+03 2.116824018454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09902961e-01 2.09082815e+00 -9.64536623e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014185491 0.002700469 0.042892061 0.035066681 0.095700012 -0.059257208 -0.121633629 -0.098785017 -0.093274584 0.078950115 -0.068219491 0.157073773 0.035724531 0.006252985 -0.030530788 -0.008667611 -0.001397831 -0.000993443 -0.024694725 0.055779318 0.013479796 0.004360927 0.002776707 -0.003140356 -0.004916019 -0.003902426 0.005888581 -0.006867421 -0.003210795 -0.002572254 -0.009402813 -0.001259038 -0.027516962 0.003536988 0.000306491 -0.002665316 -0.007145272 -0.010264089 -0.013944247 0.014986136 -0.004876515 0.010025801 -0.005474794 0.002167558 -0.003376813 0.002900262 0.004515135 0.005017083 0.011806234 0.005575109 0.001747528 -0.004291575 0.010855642 0.002123610 -0.008429946 -0.000960713 0.007974642 0.001558661 0.000535327 -0.003374702 -0.003632798 -0.000271609 -0.005328923 0.002279868 0.001401269 -0.001939675 0.000911712 -0.001160231 0.000797867 -0.001593682 -0.000535391 -0.000139779 -0.002897574 0.000487602 -0.002038518 0.001703425 0.001326254 0.002375108 0.000764605 0.002375330 0.002764701 0.002424988 -0.000869226 0.002238232 -0.000267116 0.000369690 -0.004976372 -0.001245649 0.002587475 0.000671157 0.157073773 0.032220545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1564.65608591776 -1564.65610468988 -0.000018772114 -1564.65610297597 0.000001713910 -1564.65610485660 -0.000001880629 -1564.65610489774 -0.000000041139 -1564.65610491668 -0.000000018938 -1564.65610492219 -0.000000005512 -1564.65610492228 -0.000000000094 -1564.65610492235 -0.000000000071 -1564.65610492235 0.000000000001 -1564.65610492 10 1.558803380111e+03 -6.699910859632e+03 2.068459284959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 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 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 -100.707468 -88.304839 -18.776662 -18.776578 -14.044977 -9.975498 -9.972546 -9.968898 -9.947885 -9.946664 -9.942852 -9.941950 -9.941787 -9.941603 -9.929696 -9.928628 -9.925908 -9.905978 -9.186479 -7.896152 -7.012132 -6.998694 -6.998114 -5.916208 -5.913798 -5.913584 -0.983832 -0.893646 -0.860111 -0.817382 -0.813427 -0.762555 -0.726781 -0.713665 -0.710533 -0.683712 -0.647725 -0.623041 -0.584024 -0.571363 -0.562130 -0.548120 -0.507078 -0.485588 -0.471089 -0.443512 -0.442677 -0.438412 -0.431230 -0.423435 -0.412225 -0.405381 -0.397129 -0.394720 -0.391291 -0.364628 -0.359885 -0.352873 -0.348930 -0.345024 -0.340157 -0.326916 -0.307832 -0.275345 -0.273407 -0.272022 -0.264910 -0.263113 -0.252928 -0.250822 -0.247967 -0.233246 -0.208047 -0.117589 -0.088450 -0.073488 -0.058098 -0.047052 -0.027826 -0.020549 -0.008195 0.012566 0.053577 0.067084 0.080860 0.090785 0.097644 0.098846 0.107479 0.118151 0.125149 0.131391 0.136200 0.142761 0.148618 0.166197 0.167809 0.181076 0.186706 0.192169 0.211535 0.219269 0.225291 0.234154 0.237834 0.243450 0.245249 0.270662 0.277919 0.291007 0.302160 0.308669 0.312528 0.324840 0.326000 0.334511 0.336992 0.344658 0.346514 0.352026 0.355859 0.361759 0.364639 0.375913 0.376666 0.380637 0.385188 0.391497 0.400422 0.417105 0.420262 0.420782 0.426746 0.438882 0.444984 0.470725 0.476938 0.482149 0.495797 0.505446 0.536274 0.541635 0.563664 0.566139 0.580949 0.587611 0.602475 0.606455 0.615085 0.621063 0.637686 0.654408 0.663483 0.676569 0.686307 0.690275 0.701020 0.726099 0.742983 0.755438 0.774356 0.791551 0.817807 0.839476 0.849180 0.866043 0.879908 0.886951 0.912859 0.921968 0.933692 0.939816 0.959236 0.966942 0.985237 1.003897 1.020187 1.055874 1.070419 1.089042 1.096845 1.110970 1.125975 1.144121 1.181085 1.221397 1.275704 1.284069 1.306861 1.384605 1.428185 1.448192 1.455919 1.567643 5.066850 5.081614 5.123905 5.874611 5.909850 5.926898 7.382062 8.822937 22.248620 22.266316 22.500276 22.513411 22.525137 22.563020 22.602215 22.605599 22.641120 22.647743 22.676700 22.738708 22.765519 31.494797 41.420843 41.434705 191.623185 217.726506 137.016871 121.098095 29.118541 29.118792 22.046495 15.955518 15.953527 15.956519 15.954779 15.954782 15.956116 15.955971 15.955835 15.956200 15.954724 15.955067 15.953423 15.955947 21.398123 18.406903 20.479243 20.497301 20.497590 17.468234 17.475861 17.476921 2.586057 2.852189 1.877197 1.554771 1.965917 2.273492 1.816176 1.627995 1.589302 1.956886 2.260490 1.805692 1.491440 1.541894 1.746698 1.627266 1.274215 1.455929 1.574330 1.684235 1.485704 1.641455 1.537012 1.378386 1.220814 1.806037 2.065486 1.662392 0.970073 1.061867 1.175086 1.436236 1.215337 1.487734 1.377679 1.553408 1.746230 1.614745 1.911312 1.919001 1.891603 1.238412 2.210158 2.295942 2.072119 1.698017 1.649897 2.706123 2.138192 1.399072 1.495112 2.160618 2.278434 2.666512 2.875193 2.835908 1.303184 1.748841 1.719764 1.337483 1.147683 1.339092 1.181773 1.212685 1.118648 1.352032 1.396007 1.275581 1.363293 1.377241 0.909876 1.512313 1.163664 1.090023 1.462037 1.305148 1.153554 1.382496 1.314292 1.314155 1.276941 1.337767 1.361752 1.431590 1.835255 1.514752 1.526166 1.579583 1.829161 1.902011 1.635418 1.525762 1.885976 1.748660 1.888878 1.735072 1.666511 2.166787 1.939259 1.650999 1.953968 1.954021 1.965462 2.001931 1.858241 1.814232 2.259446 2.251902 1.960154 2.281533 1.972249 2.218561 1.711812 2.095671 2.512156 2.406948 2.516888 2.212159 2.423814 3.341558 2.999459 2.495115 2.344962 2.006265 2.516203 2.306467 2.500532 2.735711 2.930941 2.467379 2.761305 2.443843 2.534127 2.649885 2.633020 2.757738 2.692007 2.827420 2.719957 2.881985 2.773509 2.978513 2.926226 2.902762 2.926593 2.951009 3.018523 2.955389 3.123988 2.928339 3.081571 2.563161 2.976926 3.184085 2.662033 2.904847 3.187140 2.639136 2.625305 2.726769 2.963943 2.746709 3.193549 3.651742 3.844799 4.043105 3.219789 4.338802 13.881747 13.806431 13.883890 16.518758 16.578918 16.513038 29.745837 34.868514 57.408713 57.408183 57.407666 57.408201 57.407325 57.406880 57.395860 57.400063 57.395417 57.386533 57.397035 57.382605 57.383502 80.069053 105.855610 105.853149 495.397693 561.943908 1.558803380111D+03 PT6729.100S 2018-04-16T16:17:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H H H -0.010149 1.164252 -0.566662 -0.529287 -0.810377 0.586171 -0.076903 0.555648 -0.332856 -0.451290 -0.362345 -0.404581 -0.258669 -0.184599 -0.199967 -0.221468 -0.814933 -0.219345 0.357795 0.316476 0.230221 0.241062 0.281793 0.260416 0.245741 0.247683 0.242402 0.245516 0.224755 0.243502 0.00000 -9.97550 -9.97255 -9.96890 -9.94788 -9.94666 -9.94285 -9.94195 -9.94179 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97468 1.01015 1.08879 0.92841 1.79722 1.80248 1.78779 0.22785 0.22749 0.22860 0.85150 0.91811 0.73154 0.86241 0.96080 0.68603 0.74107 1.22732 0.97848 1.00456 1.14359 0.60208 1.79627 1.79743 1.79649 0.20929 0.20914 0.20884 0.68951 0.70505 0.69598 0.41227 0.46428 0.36363 1.13287 0.85888 0.98148 1.01610 0.99965 1.14736 1.11128 0.37845 0.44827 0.45315 1.13287 0.85889 0.98119 1.01778 1.14913 1.22533 0.88658 0.45718 0.48855 0.31393 1.15970 0.83047 0.85404 0.90468 0.88741 1.13884 0.91347 0.20649 0.45225 0.19950 1.17439 0.81410 0.76317 0.35511 0.81597 0.84415 0.91344 0.03612 -0.06367 -0.04537 1.17448 0.81388 0.75082 0.58400 0.87762 0.78481 0.89825 0.11135 -0.01873 0.08783 1.17441 0.81399 0.75870 0.36560 0.86753 0.83593 0.87205 0.00809 -0.04594 -0.17942 1.17435 0.81399 0.75324 0.54009 0.84598 0.87597 0.90274 0.06910 0.18941 0.16522 1.17437 0.81408 0.75132 0.53893 0.88647 0.83229 0.89766 0.17234 0.15305 0.17418 1.17450 0.81383 0.74317 0.72802 0.85784 0.89615 0.77743 0.11586 0.13709 0.02533 1.17440 0.81406 0.75448 0.53981 0.86654 0.85594 0.88676 0.12297 0.22349 0.13674 1.17439 0.81407 0.75532 0.55090 0.83432 0.92266 0.85559 0.12157 0.05334 0.18925 1.17440 0.81405 0.75808 0.54306 0.85355 0.90285 0.85305 0.19431 -0.02980 0.15560 1.17443 0.81416 0.75850 0.52251 0.85286 0.89461 0.85251 0.19414 -0.00978 0.14729 1.17443 0.81415 0.75875 0.52492 0.83720 0.90521 0.85776 0.11946 0.04814 0.16659 1.17418 0.81433 0.72312 0.72369 0.88814 0.90717 0.94018 0.16809 0.20657 0.24741 1.17444 0.81416 0.76000 0.52821 0.82942 0.93313 0.83285 0.11132 0.14720 0.08533 0.49226 0.21612 0.50291 0.17906 0.51344 0.25696 0.51496 0.24718 0.50677 0.20492 0.50634 0.20560 0.51370 0.24215 0.51351 0.24154 0.50552 0.24804 0.50506 0.24472 0.51155 0.26587 0.51415 0.24572 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 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H -0.051713 0.954713 -0.527492 -0.511413 -0.546856 0.392599 -0.064301 0.529072 -0.330090 -0.394673 -0.269231 -0.375212 -0.271402 -0.219162 -0.201229 -0.206596 -0.792893 -0.216070 0.291622 0.318027 0.229599 0.237859 0.288306 0.288055 0.244147 0.244952 0.246444 0.250225 0.222584 0.240128 0.00000 1.13281928e-01 2.92906291e+00 -1.26709047e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2879 7.4449 -3.2206 8.1168 -116.7159 -126.3890 -116.1809 -9.9269 0.0394 3.4982 3.0460 -6.6271 3.5811 -9.9269 0.0394 3.4982 -45.3444 112.2958 -60.6434 -6.6722 86.4023 -42.1496 -22.7515 28.5465 -6.9385 -4.5125 -5055.1314 -1799.8274 -1009.9689 -40.9466 -91.6373 -130.9534 25.0158 -105.5914 27.8641 -1140.7207 -1052.2513 -467.3206 -52.8221 -57.4629 16.1270 0 -1564.6561049 4.854E-9 1.106E-5 2.2646255,-4.9270574,2.6624319,-7.3804266,0.0292854,2.600859 C01 [X(C13H12Cl1N1O2S1)] 0.1132819 2.9290629 -1.2670905 @ -0.000011388 -0.000002980 -0.000004496 0.000036269 -0.000019718 0.000026404 -0.000026273 -0.000008792 -0.000014674 -0.000014886 0.000002603 -0.000028237 -0.000017661 -0.000008651 -0.000001930 0.000016316 0.000024857 0.000016162 -0.000008304 0.000049039 0.000000473 -0.000002623 -0.000007886 0.000005277 -0.000016578 -0.000010873 -0.000005241 -0.000001322 -0.000009443 -0.000001689 0.000017209 -0.000002317 0.000007296 0.000000885 0.000009046 0.000006987 -0.000001782 -0.000008736 -0.000003839 0.000004730 -0.000014940 -0.000010036 0.000000779 0.000005952 -0.000002598 -0.000004896 0.000007187 0.000000616 0.000003222 -0.000008082 0.000005522 0.000005877 0.000000717 -0.000004941 0.000007398 -0.000001419 -0.000006659 -0.000001997 -0.000001195 0.000001495 0.000004979 0.000001391 0.000001636 0.000004188 -0.000002536 0.000003945 0.000002910 0.000004775 -0.000006090 -0.000003666 0.000003708 -0.000000278 0.000003107 0.000005407 -0.000004336 -0.000000815 0.000000131 -0.000001183 -0.000001673 -0.000000787 0.000005460 -0.000000916 -0.000003749 0.000010407 0.000004885 -0.000005643 0.000007219 0.000002026 0.000002935 -0.000002670 269.6625999999998 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,9,8,6,7,11,1,5,3,4,2/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;;s6;s6;s1s8s9;s8s10;s7;s7;s13;s14;s8;s15s16;s5;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295227 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.6625999999998 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,9,8,6,7,11,1,5,3,4,2/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;;s6;s6;s1s8s9;s8s10;s7;s7;s13;s14;s8;s15s16;s5;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12575.inp" -scrdir="/scratch/" chk=000295227-Freq.chk nprocshared=4 mem=3GB #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 000295227 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000047 0.102464 0.031614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.459324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.9921097999 220 504 220 73 73 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 0 269.6625999999998 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,9,8,6,7,11,1,5,3,4,2/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;;s6;s6;s1s8s9;s8s10;s7;s7;s13;s14;s8;s15s16;s5;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.891081 0.000000 7.415192 1.624281 0.000000 5.129875 1.620983 2.860638 0.000000 5.212764 1.942059 2.799123 2.843481 0.000000 4.103891 2.884776 4.090651 3.378776 1.418624 0.000000 6.274208 1.898057 2.857167 2.838826 3.113220 3.493982 0.000000 2.803810 5.498225 6.889291 5.536688 4.293823 2.876651 5.527697 0.000000 2.772149 3.423669 4.846681 3.213670 2.445932 1.423983 4.092177 2.488897 0.000000 4.623220 3.967899 5.022421 4.686722 2.484428 1.422773 4.084310 2.475588 2.456220 0.000000 1.829876 4.716964 6.188184 4.433632 3.720588 2.431612 5.042293 1.419978 1.402026 2.793529 0.000000 4.103423 5.144504 6.345461 5.598024 3.761499 2.452650 5.076512 1.419943 2.824428 1.408838 2.408763 0.000000 7.551519 2.837326 3.106011 4.077183 3.881569 4.404939 1.405072 6.460136 5.265020 4.700646 6.184385 5.761351 0.000000 5.613663 2.844798 4.113124 3.114455 3.861161 3.772009 1.404899 5.118329 3.973045 4.297220 4.622759 4.944897 2.483496 0.000000 8.185159 4.153196 4.503986 5.211873 5.100293 5.369765 2.409344 6.965045 6.163055 5.417244 6.865289 6.263214 1.414072 2.848135 0.000000 6.457527 4.158158 5.243206 4.507222 5.082774 4.865910 2.408678 5.750961 5.112316 5.070034 5.511893 5.524010 2.846713 1.414586 2.459240 0.000000 3.129749 6.958743 8.383726 6.888699 5.806308 4.389429 6.848546 1.512799 3.877249 3.862708 2.571899 2.558575 7.757402 6.261469 8.098183 6.689448 0.000000 7.700170 4.670505 5.397930 5.382534 5.595579 5.557961 2.772464 6.641720 6.093051 5.573327 6.568026 6.148525 2.452376 2.453114 1.415703 1.415032 7.602776 0.000000 6.115526 2.410869 2.745146 3.662907 1.035279 2.082818 3.348726 4.836576 3.350563 2.629346 4.506816 4.024509 3.741123 4.319706 4.956701 5.400110 6.328036 5.661447 0.000000 2.903290 3.223470 4.621288 2.564444 2.664225 2.183024 4.211160 3.477629 1.093178 3.446894 2.182894 3.917244 5.487495 4.117713 6.487711 5.389256 4.753910 6.441823 3.683606 0.000000 5.719805 4.179585 4.939562 5.210989 2.733281 2.187387 4.178333 3.462512 3.452007 1.096730 3.890143 2.175710 4.466557 4.637039 5.148488 5.290945 4.733513 5.516228 2.442757 4.356320 0.000000 4.970274 6.040870 7.145890 6.618411 4.647172 3.442502 5.797457 2.167785 3.920259 2.168606 3.405092 1.095866 6.297314 5.672155 6.638871 6.049488 2.750641 6.515596 4.732445 5.012976 2.495989 0.000000 8.188293 2.936937 2.626715 4.383214 3.891368 4.693614 2.176834 7.030918 5.702331 5.011080 6.746118 6.218809 1.095112 3.464252 2.199598 3.941083 8.398429 3.456994 3.527712 5.882853 4.617869 6.736875 0.000000 4.727766 2.951431 4.433013 2.665174 3.855602 3.599424 2.177320 4.711147 3.406643 4.328032 3.991860 4.830475 3.464524 1.094466 3.941926 2.199292 5.810799 3.456653 4.539885 3.400857 4.900982 5.678054 4.350087 0.000000 9.222008 5.012084 5.092338 6.181082 5.890304 6.235093 3.407266 7.845145 7.136496 6.163160 7.839833 7.026954 2.174814 3.942930 1.094883 3.450351 8.954967 2.182469 5.591877 7.492954 5.735586 7.289873 2.535430 5.036600 0.000000 6.341900 5.018667 6.219820 5.106853 5.861017 5.450623 3.405958 5.844662 5.469959 5.611633 5.635923 5.822024 3.941448 2.173941 3.450670 1.094761 6.576252 2.182230 6.274380 5.746395 5.956552 6.311714 5.035737 2.533309 4.353944 0.000000 3.011548 7.195344 8.708496 6.977034 6.304831 4.904804 6.915935 2.174214 4.232980 4.517512 2.890868 3.303820 7.878914 6.122059 8.103311 6.422343 1.105456 7.430123 6.904659 4.996901 5.415951 3.540037 8.630532 5.600646 8.996802 6.136586 0.000000 3.050539 7.531179 8.934867 7.339140 6.275264 4.896351 7.642601 2.172903 4.231512 4.509971 2.906406 3.284527 8.615328 7.100381 9.056473 7.640307 1.105714 8.603552 6.839652 4.988356 5.409472 3.510728 9.203406 6.554791 9.932723 7.531745 1.771032 0.000000 4.228356 7.523414 8.870861 7.646433 6.288947 4.891499 7.271807 2.166785 4.655435 4.060621 3.476755 2.653511 8.022129 6.743413 8.254196 7.025621 1.102635 7.782140 6.659328 5.622970 4.735738 2.382382 8.639930 6.444600 9.018626 6.930328 1.791580 1.790222 0.000000 8.451048 5.765797 6.454192 6.439387 6.640735 6.521174 3.867760 7.330324 7.030537 6.403467 7.375292 6.842896 3.441858 3.442648 2.176899 2.176636 8.147373 1.095300 6.673427 7.425056 6.309951 7.086542 4.363026 4.362595 2.508881 2.509381 7.898669 9.190372 8.238545 0.000000 C13H12ClNO2S 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 0 269.6625999999998 AuxInfo=1/0/N:17,18,15,16,13,14,12,10,9,8,6,7,11,1,5,3,4,2/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;;s6;s6;s1s8s9;s8s10;s7;s7;s13;s14;s8;s15s16;s5;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5042018 0.2146693 0.1914800 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= 9870 NPrTT= 49240 LenC2= 8692 LenP2D= 27415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.85D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1563.99802998852 -1563.56346650364 0.434563484879 -1564.13452335144 -0.571056847793 -1564.22151487431 -0.086991522876 -1564.56132095744 -0.339806083128 -1564.59336033622 -0.032039378780 -1564.64497207578 -0.051611739556 -1564.65521953590 -0.010247460124 -1564.65591451903 -0.000694983130 -1564.65606742465 -0.000152905622 -1564.65607888281 -0.000011458158 -1564.65608170831 -0.000002825495 -1564.65606468471 0.000017023600 -1564.65606426653 0.000000418177 -1564.65606470514 -0.000000438613 -1564.65606501226 -0.000000307113 -1564.65606511736 -0.000000105108 -1564.65606513067 -0.000000013302 -1564.65606513117 -0.000000000505 -1564.65606513129 -0.000000000117 -1564.65606513134 -0.000000000050 -1564.65606513 21 1.558803589620e+03 -6.699911222548e+03 2.068459457997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906099. 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= 24310 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= 1.15D-14 1.08D-09 XBig12= 7.45D+02 1.98D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 2.30D+02 4.30D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 9.87D-01 1.15D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 7.93D-04 2.97D-03. 74 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 1.15D-07 3.07D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 1.44D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 2.60D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.289 -15.318 180.149 21.945 5.052 159.587 494.712 -74.475 375.889 93.580 23.681 377.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2021.500S 2018-04-16T16:26:14.000+02:00 -100.70746 -88.30483 -18.77666 -18.77657 -14.04497 -9.97549 -9.97255 -9.96889 -9.94789 -9.94667 -9.94286 -9.94195 -9.94178 -9.94161 -9.92969 -9.92862 -9.92590 -9.90598 -9.18648 -7.89615 -7.01213 -6.99869 -6.99811 -5.91620 -5.91380 -5.91358 -0.98383 -0.89364 -0.86011 -0.81738 -0.81342 -0.76255 -0.72678 -0.71367 -0.71053 -0.68371 -0.64773 -0.62304 -0.58403 -0.57136 -0.56213 -0.54812 -0.50707 -0.48558 -0.47109 -0.44351 -0.44268 -0.43841 -0.43123 -0.42344 -0.41223 -0.40538 -0.39713 -0.39472 -0.39129 -0.36463 -0.35989 -0.35287 -0.34893 -0.34502 -0.34016 -0.32691 -0.30783 -0.27534 -0.27340 -0.27202 -0.26491 -0.26312 -0.25292 -0.25082 -0.24797 -0.23324 -0.20805 -0.11759 -0.08845 -0.07349 -0.05809 -0.04705 -0.02782 -0.02055 -0.00820 0.01257 0.05360 0.06708 0.08087 0.09078 0.09765 0.09886 0.10748 0.11815 0.12515 0.13139 0.13619 0.14276 0.14862 0.16621 0.16782 0.18108 0.18671 0.19218 0.21154 0.21927 0.22528 0.23415 0.23784 0.24344 0.24524 0.27066 0.27791 0.29102 0.30216 0.30868 0.31255 0.32483 0.32599 0.33453 0.33700 0.34469 0.34652 0.35203 0.35585 0.36176 0.36463 0.37591 0.37666 0.38065 0.38519 0.39150 0.40043 0.41711 0.42026 0.42078 0.42674 0.43887 0.44498 0.47072 0.47693 0.48214 0.49580 0.50545 0.53628 0.54167 0.56366 0.56614 0.58096 0.58761 0.60249 0.60646 0.61509 0.62107 0.63772 0.65440 0.66349 0.67657 0.68631 0.69030 0.70102 0.72611 0.74297 0.75545 0.77436 0.79157 0.81780 0.83948 0.84918 0.86604 0.87991 0.88695 0.91285 0.92197 0.93370 0.93982 0.95924 0.96695 0.98522 1.00391 1.02019 1.05588 1.07041 1.08904 1.09682 1.11098 1.12600 1.14412 1.18111 1.22139 1.27572 1.28407 1.30687 1.38461 1.42817 1.44818 1.45592 1.56764 5.06685 5.08161 5.12393 5.87463 5.90985 5.92691 7.38207 8.82294 22.24862 22.26632 22.50027 22.51341 22.52514 22.56302 22.60221 22.60560 22.64112 22.64775 22.67670 22.73871 22.76552 31.49481 41.42085 41.43471 191.62319 217.72651 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 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H -0.051734 0.954767 -0.527515 -0.511415 -0.546905 0.392814 -0.064321 0.529057 -0.330178 -0.394624 -0.269158 -0.375254 -0.271445 -0.219200 -0.201253 -0.206581 -0.792946 -0.216060 0.291615 0.318017 0.229556 0.237855 0.288307 0.288082 0.244163 0.244953 0.246454 0.250232 0.222595 0.240120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O N C C C C C C C C C C C C C -0.051734 0.954767 -0.527515 -0.511415 -0.255290 0.392814 -0.064321 0.529057 -0.012161 -0.165068 -0.269158 -0.137399 0.016863 0.068883 0.042910 0.038372 -0.073665 0.024060 0.00000 -3.22698209e-02 2.94762302e+00 1.22842078e+00 2.53288739e+02 -1.53180314e+01 1.80149442e+02 2.19449836e+01 5.05179027e+00 1.59586527e+02 -12.7785 -5.5073 -3.3369 -0.0020 0.0003 0.0016 11.3207 22.5640 41.7364 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 10.8797 22.5002 41.6199 66.4241 77.3573 116.3849 137.3277 144.2634 169.4866 184.0067 186.4328 223.2861 240.4565 243.2021 319.6070 332.8692 360.8825 375.3354 403.5051 404.6008 435.9739 441.1863 460.7778 487.2923 504.1059 583.6313 601.4378 650.9725 672.2480 689.9468 700.8072 745.6573 758.7540 776.2035 812.7060 818.4919 851.7441 885.4762 887.6591 933.7942 942.9258 959.7686 976.6245 984.2418 992.5379 1005.8858 1006.1058 1024.9677 1043.4746 1044.3906 1078.6954 1148.3088 1173.9810 1179.6681 1204.1403 1231.6585 1246.5062 1283.8474 1304.5866 1370.0597 1383.5476 1400.7985 1408.7204 1435.3121 1451.3843 1459.0240 1470.1843 1478.2957 1554.7301 1574.6708 1601.2199 1603.7692 2984.6362 3063.3351 3095.1304 3125.4614 3138.3361 3148.0342 3148.4782 3157.2309 3166.7321 3176.1524 3180.4957 3402.4312 7.3385 5.0598 4.2376 9.7655 5.0721 1.0827 4.0815 5.2982 6.1182 11.6570 9.2843 5.7498 5.1231 7.1636 5.3856 4.7136 6.1795 9.2336 4.3027 2.8929 5.9118 3.9296 2.7345 4.7154 5.2757 4.2524 6.4776 7.0069 6.0179 2.5147 2.9566 3.6531 1.4235 1.9105 1.5928 4.4168 1.2404 1.9138 3.4202 1.3396 1.3477 9.9708 6.2201 1.3964 1.4671 4.3563 1.3671 2.9445 2.0341 1.5219 1.5659 1.3410 1.0593 1.1206 1.7202 1.2400 6.3496 1.5859 1.2991 3.7110 8.5081 1.2603 3.0405 2.2279 2.0031 1.0451 1.1381 2.8941 5.6386 5.7630 6.8400 7.0262 1.0369 1.0969 1.0998 1.0874 1.0859 1.0888 1.0969 1.0929 1.0968 1.1013 1.0935 1.0759 0.0005 0.0015 0.0043 0.0254 0.0179 0.0086 0.0454 0.0650 0.1035 0.2325 0.1901 0.1689 0.1745 0.2496 0.3241 0.3077 0.4742 0.7664 0.4127 0.2790 0.6621 0.4507 0.3421 0.6597 0.7899 0.8534 1.3805 1.7494 1.6023 0.7053 0.8555 1.1967 0.4829 0.6782 0.6198 1.7434 0.5302 0.8841 1.5878 0.6882 0.7060 5.4114 3.4954 0.7970 0.8515 2.5970 0.8154 1.8226 1.3049 0.9781 1.0735 1.0418 0.8602 0.9188 1.4695 1.1083 5.8128 1.5401 1.3027 4.1041 9.5956 1.4571 3.5551 2.7042 2.4860 1.3107 1.4493 3.7264 8.0303 8.4193 10.3325 10.6477 5.4421 6.0649 6.2077 6.2585 6.3012 6.3575 6.4062 6.4188 6.4804 6.5456 6.5172 7.3385 0.6621 0.7882 0.0776 2.3700 0.7270 1.0684 1.7704 1.8344 6.9855 0.1669 2.7972 7.4304 1.0415 6.2682 1.4367 5.7555 2.8286 22.9817 11.8754 0.7764 79.3013 11.3893 9.2215 96.9330 24.6363 11.8732 0.0153 3.2694 21.5856 29.1990 4.6087 16.4041 51.9338 33.3835 45.9147 154.1817 0.3719 39.7819 12.3188 0.9955 0.0686 65.7643 4.9623 0.4231 12.9175 0.9915 0.4373 32.3350 18.6401 10.3324 4.0317 3.6544 0.2966 5.9967 2.3641 2.2905 6.7957 8.1412 3.4640 4.6083 5.7203 18.6749 11.4354 16.6822 13.1987 14.4340 13.2449 70.7457 26.6407 5.3733 0.2906 7.5278 21.8629 11.9680 17.1666 9.7290 1.3764 8.0254 13.7130 2.4967 5.4615 22.4902 3.6649 16.7856 17 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