Gaussian 09 GINC-KIMIK2071 CBGUSER 000262354 EM64L-G09RevD.01 7-Mar-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 241.65249999999986 0 1 AuxInfo=1/0/N:16,13,14,9,10,11,12,7,8,15,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28517.inp" -scrdir="/scratch/" chk=000262354.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 000262354 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 3 4 6 5 17 7 8 9 10 11 18 12 19 13 20 14 21 15 22 15 23 16 24 16 25 26 1.7252 1.4721 1.7568 1.7894 1.4139 1.0251 1.4166 1.4122 1.394 1.3946 1.392 1.0876 1.3945 1.0878 1.3993 1.0962 1.3992 1.0912 1.3979 1.0908 1.3966 1.091 1.3991 1.089 1.4001 1.0887 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 4 4 7 2 2 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 2 2 2 4 4 4 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 4 6 6 5 17 17 7 8 8 9 10 10 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 15 23 23 16 24 24 16 25 25 11 12 12 14 26 26 110.059 106.1597 95.4633 119.7415 119.1679 114.9924 118.8113 121.3235 119.7764 119.4585 119.1535 121.2772 120.1126 120.309 119.5784 119.8339 121.2573 118.9088 119.3816 120.1456 120.4727 119.2268 120.9399 119.832 119.1489 120.4683 120.3824 119.447 120.226 120.3269 119.8526 119.9819 120.1655 119.9755 120.0019 120.0226 119.1278 119.1938 121.6782 120.2855 119.8868 119.8277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 3 3 4 4 2 2 17 17 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 18 18 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 17 5 17 9 10 9 10 7 8 7 8 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 16 24 16 24 16 25 16 25 1 12 1 12 1 11 1 11 14 26 14 26 13 26 13 26 -81.0428 70.1395 169.5327 -39.285 6.813 -176.9651 119.5462 -64.2319 159.7683 -23.6673 7.4387 -175.997 175.9889 -3.967 -0.6299 179.4142 -176.1679 3.9058 0.3638 -179.5625 175.8315 -4.2762 -0.3078 179.5845 -175.8744 4.5415 0.2764 -179.3076 0.4098 -179.8157 -179.634 0.1406 0.1134 -179.8563 -179.9585 0.0718 0.1182 -179.9222 -179.7738 0.1859 -0.0561 179.9994 179.5326 -0.4119 179.9632 0.0753 0.1884 -179.6994 179.7727 -0.3395 -0.2576 179.6302 0.097 -179.9555 -179.8625 0.085 -0.1283 179.9242 179.8162 -0.1314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6615 LenP2D= 21231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.20D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00422 0.00579 0.01380 0.01705 0.01887 0.01962 0.02021 0.02075 0.02095 0.02096 0.02102 0.02107 0.02122 0.02128 0.02129 0.02138 0.02148 0.02158 0.02206 0.02297 0.02468 0.06807 0.10864 0.12367 0.13976 0.15747 0.15936 0.15941 0.15995 0.16000 0.16003 0.16009 0.16027 0.16039 0.17040 0.21786 0.21995 0.22016 0.22236 0.22905 0.23839 0.24375 0.24865 0.24993 0.25284 0.27503 0.31529 0.34127 0.34663 0.34710 0.34732 0.34827 0.34941 0.34977 0.35087 0.35244 0.37015 0.40944 0.41562 0.41814 0.41978 0.43578 0.44525 0.45150 0.45580 0.45778 0.46232 0.46530 0.46663 0.47642 0.49614 RFO step: Lambda=-2.19341543D-07. 1 2 3 0.00224006 0.00000214 0.00000000 0.00000775 0.00000765 0.00000765 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 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 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 3.44555 3.12748 3.72762 3.59197 2.69342 1.96069 2.68921 2.68962 2.65596 2.66128 2.66637 2.07178 2.66119 2.06889 2.67244 2.07287 2.67381 2.06821 2.66099 2.06671 2.66624 2.06684 2.67405 2.06967 2.67531 2.06971 2.07039 1.96698 1.79666 1.59957 2.00295 1.83086 1.96786 2.12748 2.07658 2.07858 2.03095 2.10438 2.14715 2.10606 2.09156 2.08557 2.10463 2.08303 2.09539 2.06344 2.08031 2.13936 2.06080 2.10884 2.11326 2.07439 2.10554 2.10305 2.07703 2.10532 2.10071 2.09647 2.09001 2.09670 2.09718 2.08829 2.09771 2.07987 2.07820 2.12512 2.10131 2.09133 2.09054 -1.28767 0.88163 -3.11620 -0.94690 0.18461 -2.99595 2.16991 -1.01066 1.96837 -1.20916 -0.12657 2.97909 3.07729 -0.06307 -0.02833 3.11450 -3.10558 0.01903 0.00110 3.12571 3.10747 -0.04716 0.00590 3.13445 -3.10503 0.06189 -0.00509 -3.12136 0.03443 -3.12863 -3.10839 0.01174 0.01914 -3.13934 -3.10535 0.01935 -0.00577 3.13927 -3.13385 0.01119 0.00415 -3.13480 3.12035 -0.01860 3.12828 -0.01373 0.00813 -3.13388 3.12824 -0.01293 0.00350 -3.13768 0.00512 -3.13733 -3.13993 0.00080 -0.00429 3.13816 3.13464 -0.00610 -0.00007 0.00007 0.00017 -0.00010 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00081 0.00024 0.00188 -0.00021 0.00020 0.00019 -0.00006 -0.00006 0.00012 -0.00006 0.00001 0.00001 -0.00005 0.00000 -0.00006 -0.00001 0.00009 -0.00002 0.00008 0.00001 0.00012 0.00002 0.00008 -0.00001 -0.00008 0.00001 0.00002 -0.00029 0.00007 -0.00022 0.00006 -0.00058 -0.00024 -0.00019 0.00009 0.00008 -0.00010 0.00011 0.00000 -0.00004 0.00004 0.00000 -0.00012 0.00025 -0.00012 0.00002 -0.00002 0.00000 -0.00003 0.00006 -0.00003 0.00013 -0.00009 -0.00004 0.00023 -0.00007 -0.00016 -0.00004 0.00010 -0.00007 0.00002 -0.00003 0.00001 0.00016 0.00012 -0.00028 0.00003 -0.00002 0.00000 -0.00060 -0.00115 -0.00054 -0.00109 0.00030 0.00045 -0.00005 0.00010 0.00308 0.00240 0.00385 0.00317 -0.00095 -0.00092 -0.00027 -0.00025 0.00068 0.00108 0.00002 0.00041 0.00026 -0.00007 0.00010 -0.00022 -0.00033 -0.00037 -0.00017 -0.00021 0.00027 0.00019 0.00025 0.00017 0.00022 0.00011 -0.00018 -0.00029 -0.00004 0.00014 0.00030 0.00048 0.00019 0.00023 0.00023 0.00027 -0.00002 -0.00003 0.00006 0.00006 -0.00023 -0.00022 -0.00012 -0.00012 0.00006 -0.00009 -0.00012 -0.00027 -0.00013 0.00002 -0.00017 -0.00002 0.00008 -0.00013 0.00090 -0.00037 -0.00023 -0.00003 0.00009 0.00008 0.00003 0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00007 0.00003 0.00001 0.00004 0.00006 0.00003 -0.00001 0.00002 0.00006 0.00000 0.00000 0.00025 -0.00004 0.00011 -0.00025 -0.00008 0.00011 0.00013 -0.00001 -0.00012 0.00027 -0.00012 -0.00016 0.00006 0.00000 -0.00006 0.00004 -0.00004 0.00000 0.00007 0.00000 -0.00007 0.00011 -0.00009 -0.00002 0.00007 -0.00001 -0.00006 0.00008 -0.00005 -0.00002 0.00004 -0.00007 0.00003 0.00000 -0.00005 0.00004 0.00006 0.00005 -0.00011 -0.00007 0.00002 0.00005 -0.00029 -0.00037 -0.00033 -0.00040 0.00018 -0.00002 0.00046 0.00026 0.00042 0.00047 0.00064 0.00068 0.00020 0.00015 0.00015 0.00010 -0.00003 -0.00037 0.00002 -0.00032 -0.00038 0.00004 -0.00018 0.00024 0.00043 0.00050 0.00023 0.00031 -0.00018 -0.00004 -0.00013 0.00001 -0.00015 -0.00002 0.00019 0.00032 0.00013 0.00003 -0.00031 -0.00041 -0.00022 -0.00022 -0.00030 -0.00030 -0.00004 0.00005 -0.00017 -0.00009 0.00020 0.00011 0.00008 -0.00001 -0.00013 0.00014 -0.00003 0.00024 0.00018 -0.00009 0.00018 -0.00009 -0.00073 0.00010 0.00278 -0.00058 -0.00003 0.00016 0.00003 0.00002 0.00014 0.00002 -0.00002 0.00002 -0.00008 0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00009 0.00005 0.00018 0.00005 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00011 -0.00016 -0.00061 -0.00008 -0.00006 0.00008 -0.00003 0.00017 -0.00002 -0.00016 0.00002 0.00004 -0.00006 -0.00009 0.00021 -0.00012 0.00009 -0.00002 -0.00007 0.00008 -0.00003 -0.00005 0.00019 -0.00010 -0.00009 0.00030 -0.00012 -0.00019 0.00001 0.00003 -0.00004 0.00002 -0.00007 0.00005 0.00022 0.00017 -0.00039 -0.00004 -0.00001 0.00005 -0.00088 -0.00153 -0.00085 -0.00150 0.00047 0.00043 0.00040 0.00036 0.00349 0.00286 0.00450 0.00387 -0.00075 -0.00078 -0.00012 -0.00015 0.00065 0.00071 0.00004 0.00010 -0.00012 -0.00002 -0.00008 0.00002 0.00009 0.00013 0.00006 0.00010 0.00009 0.00015 0.00012 0.00018 0.00008 0.00009 0.00001 0.00003 0.00009 0.00017 -0.00001 0.00007 -0.00004 0.00000 -0.00008 -0.00004 -0.00005 0.00002 -0.00011 -0.00003 -0.00003 -0.00011 -0.00005 -0.00013 -0.00008 0.00004 -0.00016 -0.00003 0.00005 -0.00007 0.00001 -0.00011 3.44482 3.12758 3.73040 3.59139 2.69339 1.96085 2.68924 2.68964 2.65611 2.66130 2.66635 2.07180 2.66111 2.06890 2.67238 2.07287 2.67383 2.06823 2.66108 2.06676 2.66642 2.06689 2.67412 2.06968 2.67529 2.06972 2.07041 1.96694 1.79669 1.59945 2.00279 1.83024 1.96778 2.12742 2.07666 2.07854 2.03113 2.10436 2.14700 2.10608 2.09160 2.08551 2.10455 2.08324 2.09527 2.06353 2.08029 2.13929 2.06088 2.10881 2.11321 2.07458 2.10544 2.10296 2.07733 2.10521 2.10052 2.09647 2.09004 2.09666 2.09720 2.08822 2.09776 2.08009 2.07837 2.12472 2.10127 2.09133 2.09059 -1.28854 0.88010 -3.11705 -0.94841 0.18508 -2.99552 2.17031 -1.01030 1.97186 -1.20630 -0.12207 2.98295 3.07654 -0.06385 -0.02845 3.11435 -3.10493 0.01974 0.00114 3.12581 3.10735 -0.04718 0.00582 3.13447 -3.10494 0.06202 -0.00503 -3.12126 0.03453 -3.12848 -3.10826 0.01192 0.01922 -3.13925 -3.10533 0.01938 -0.00568 3.13944 -3.13386 0.01125 0.00411 -3.13480 3.12027 -0.01863 3.12823 -0.01370 0.00802 -3.13392 3.12821 -0.01304 0.00345 -3.13780 0.00504 -3.13729 -3.14009 0.00077 -0.00424 3.13809 3.13465 -0.00621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000022 0.006763 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.061797e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 3 4 6 5 17 7 8 9 10 11 18 12 19 13 20 14 21 15 22 15 23 16 24 16 25 26 1.8233 1.655 1.9726 1.9008 1.4253 1.0376 1.4231 1.4233 1.4055 1.4083 1.411 1.0963 1.4082 1.0948 1.4142 1.0969 1.4149 1.0944 1.4081 1.0937 1.4109 1.0937 1.415 1.0952 1.4157 1.0952 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 5 4 4 7 2 2 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 2 2 2 4 4 4 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 4 6 6 5 17 17 7 8 8 9 10 10 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 15 23 23 16 24 24 16 25 25 11 12 12 14 26 26 112.6996 102.9413 91.6485 114.7607 104.9003 112.7499 121.8956 118.9793 119.0937 116.365 120.5721 123.0228 120.6684 119.8373 119.4943 120.5867 119.349 120.0572 118.2265 119.193 122.5761 118.075 120.8278 121.0809 118.8537 120.6387 120.496 119.005 120.6261 120.3618 120.1187 119.7488 120.1322 120.1595 119.6504 120.1899 119.1679 119.0719 121.7602 120.3962 119.8245 119.7793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 3 3 4 4 2 2 17 17 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 18 18 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 5 17 5 17 9 10 9 10 7 8 7 8 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 16 24 16 24 16 25 16 25 1 12 1 12 1 11 1 11 14 26 14 26 13 26 13 -73.7778 50.5139 -178.5452 -54.2535 10.5774 -171.6556 124.3267 -57.9063 112.7792 -69.2798 -7.252 170.6891 176.3156 -3.6138 -1.6231 178.4474 -177.9364 1.0906 0.0631 179.0902 178.0452 -2.7022 0.3382 179.5909 -177.9051 3.5458 -0.2914 -178.8405 1.9729 -179.257 -178.0974 0.6726 1.0969 -179.871 -177.9233 1.1088 -0.3308 179.8667 -179.5566 0.6409 0.2375 -179.6109 178.7827 -1.0657 179.2374 -0.7864 0.4656 -179.5583 179.2352 -0.741 0.2005 -179.7757 0.2933 -179.7558 -179.905 0.0459 -0.2458 179.8032 179.6017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.65249999999986 AuxInfo=1/0/N:16,13,14,9,10,11,12,7,8,15,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.003239 0.000000 7.383785 1.472144 0.000000 5.920626 1.756760 2.650941 0.000000 4.508856 2.747713 3.416272 1.413934 0.000000 8.450854 1.789423 2.614493 2.624278 3.986288 0.000000 3.989344 4.028677 4.531591 2.436503 1.416601 5.035982 0.000000 3.993541 3.086946 3.723128 2.463646 1.412183 4.637562 2.447035 0.000000 9.526523 2.756593 2.895833 3.688684 5.051602 1.394006 6.000374 5.758224 0.000000 8.717033 2.752866 3.899731 3.104593 4.388490 1.394584 5.341895 5.047292 2.430380 0.000000 2.697857 5.165204 5.604572 3.712282 2.433747 6.335603 1.392020 2.816406 7.333940 6.608913 0.000000 2.697637 4.471141 4.973399 3.729509 2.428646 6.025428 2.809521 1.394510 7.138091 6.375810 2.440344 0.000000 10.731195 4.058145 4.293071 4.817929 6.223976 2.411483 7.076920 7.003357 1.399276 2.804705 8.444882 8.384529 0.000000 10.019657 4.054513 5.023501 4.386122 5.698553 2.409998 6.527568 6.431427 2.801664 1.399188 7.823325 7.745932 2.427602 0.000000 1.725201 5.326076 5.771990 4.195752 2.783659 6.735885 2.405753 2.410405 7.809575 7.034867 1.397944 1.396594 9.006428 8.343604 0.000000 10.950918 4.566930 5.178825 5.098890 6.494558 2.779631 7.304130 7.287437 2.421645 2.423917 8.659337 8.647230 1.399079 1.400056 9.240179 0.000000 6.409699 2.427421 3.081744 1.025090 2.067551 2.719377 2.552720 3.349211 3.565326 3.149760 3.939985 4.495365 4.545413 4.226280 4.711178 4.817779 0.000000 4.846019 4.361867 4.810652 2.664859 2.178203 5.038833 1.087564 3.434708 5.871640 5.303769 2.148276 3.897069 6.820990 6.338181 3.391990 7.024592 2.337956 0.000000 4.841089 2.693159 3.380884 2.726830 2.184398 4.327343 3.441810 1.087756 5.444484 4.782659 3.904032 2.143466 6.704570 6.179101 3.390872 7.012580 3.732360 4.347595 0.000000 9.541876 2.891098 2.453140 3.949011 5.192214 2.163234 6.128762 5.839305 1.096156 3.420495 7.415908 7.178682 2.171456 3.897780 7.855935 3.418864 3.859253 6.032963 5.519744 0.000000 8.062149 2.897569 4.270587 2.933511 3.991250 2.168054 4.937596 4.536229 3.421178 1.091220 6.095285 5.778338 3.895893 2.160451 6.437064 3.411839 3.158042 5.018158 4.309893 4.322795 0.000000 2.846238 6.136658 6.522496 4.593872 3.426811 7.193452 2.160399 3.907101 8.135938 7.424874 1.090772 3.425407 9.186845 8.563316 2.164824 9.376923 4.642419 2.481953 4.994649 8.215639 6.924704 0.000000 2.845512 5.081498 5.542884 4.618995 3.420805 6.705603 3.900468 2.160289 7.821897 7.055545 3.425478 1.091032 9.088952 8.438623 2.163236 9.357789 5.463619 4.987992 2.469607 7.833968 6.426517 4.320535 0.000000 11.602153 4.915779 4.891590 5.720429 7.109293 3.399985 7.917500 7.902134 2.160265 3.893669 9.288997 9.276696 1.088965 3.414597 9.881146 2.162043 5.391542 7.609456 7.600667 2.499353 4.984852 9.999925 9.980118 0.000000 10.412473 4.911994 6.002823 5.067258 6.279640 3.398958 7.030640 6.987169 3.890340 2.160165 8.267294 8.233500 3.413208 1.088681 8.788606 2.161166 4.909751 6.828775 6.765412 4.986457 2.486409 8.964503 8.910160 4.312567 0.000000 11.965160 5.656659 6.235251 6.141205 7.530571 3.869658 8.279580 8.349583 3.409228 3.410568 9.637085 9.699333 2.159953 2.160199 10.261157 1.090028 5.799790 7.935190 8.082771 4.319747 4.309913 10.312289 10.415796 2.489434 2.486942 0.000000 1.5048502 0.1574471 0.1514897 -9.95137 -9.94327 -9.93385 -9.92985 -9.92881 -9.92820 -9.92780 -9.91642 -9.91551 -9.91459 -9.91175 -9.18075 -7.83238 -7.00600 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69949 -88.23041 -18.73670 -14.02923 -9.96046 -9.95137 -9.94327 -9.93385 -9.92985 -9.92881 -9.92820 -9.92780 -9.91642 -9.91551 -9.91459 -9.91175 -9.18075 -7.83238 -7.00600 -6.99257 -6.99219 -5.85343 -5.85074 -5.84253 -1.00749 -0.86614 -0.82332 -0.81349 -0.76449 -0.72861 -0.70543 -0.69630 -0.66860 -0.63092 -0.58148 -0.57485 -0.55509 -0.54117 -0.50784 -0.49164 -0.46561 -0.43891 -0.43446 -0.42596 -0.41623 -0.41103 -0.40064 -0.39721 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-0.13772 0.00085 -0.01211 -0.08421 0.07858 -0.12274 -0.01387 0.01105 0.00366 0.01947 -0.00328 0.00540 -0.03310 -0.00195 -0.00005 0.00890 -0.02626 -0.00013 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97418 1.01020 1.08509 0.92478 1.78360 1.80331 1.80226 0.22826 0.22710 0.22756 0.68675 0.93263 0.91522 0.53534 0.95865 0.95824 0.74115 1.22717 0.97985 1.00332 1.15333 0.72034 1.79531 1.79486 1.80362 0.20980 0.21062 0.20819 0.68117 0.66718 0.78430 0.39363 0.41642 0.32536 1.13256 0.85910 0.95829 1.03278 1.20495 1.17032 1.01770 0.48047 0.45025 0.32272 1.15927 0.83094 0.81104 0.87895 0.95135 0.95317 1.17347 0.22670 0.29199 0.52166 1.17440 0.81412 0.76992 0.27280 0.81862 0.92449 0.82779 -0.11507 -0.12827 0.08482 1.17431 0.81389 0.74631 0.56527 0.87514 0.84324 0.92315 0.00125 0.15482 0.10250 1.17431 0.81413 0.74992 0.51953 0.91688 0.89549 0.83022 0.11945 0.14513 0.23107 1.17429 0.81415 0.74920 0.51980 0.92443 0.90585 0.81964 0.08046 0.13538 0.20439 1.17436 0.81406 0.75317 0.54328 0.89642 0.82029 0.90838 -0.04113 0.21214 0.19027 1.17436 0.81407 0.75484 0.50760 0.92272 0.80728 0.89560 0.07551 0.12636 0.13270 1.17436 0.81409 0.75466 0.49712 0.92562 0.89988 0.80298 0.03029 0.10585 0.17482 1.17436 0.81407 0.75323 0.51057 0.92108 0.89975 0.80658 0.00792 0.10100 0.20570 1.17439 0.81413 0.75784 0.50884 0.91145 0.80528 0.90132 0.08006 0.14447 0.10566 1.17439 0.81414 0.75787 0.50786 0.89810 0.81606 0.90482 -0.01578 0.21054 0.14458 1.17434 0.81404 0.75145 0.60107 0.79019 0.94089 0.87843 -0.05523 0.06916 0.20533 1.17441 0.81414 0.75940 0.51890 0.92722 0.80343 0.88268 0.14384 0.17823 0.02289 0.48852 0.17819 0.51807 0.25185 0.51690 0.23936 0.50625 0.19940 0.51425 0.22058 0.51378 0.23332 0.51371 0.23383 0.51720 0.23842 0.51762 0.24077 0.51745 0.24193 -4.4720 -2.7830 -1.5375 5.4870 -104.1061 -105.9427 -108.4124 4.2914 0.9941 -7.2439 2.0477 0.2110 -2.2587 4.2914 0.9941 -7.2439 -272.4846 -22.4050 -10.5674 -15.2861 -20.7698 18.1881 -50.3374 -13.9168 -11.1962 -21.5623 -7874.9533 -652.1669 -488.1276 222.3078 185.4823 82.4902 -102.7410 217.6833 -63.3472 -1373.9123 -1357.0288 -197.2092 -10.0584 93.7475 48.3361 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 0 241.65249999999986 AuxInfo=1/0/N:16,13,14,9,10,11,12,7,8,15,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.152260 0.000000 7.462849 1.654991 0.000000 6.064023 1.972570 3.024836 0.000000 4.640008 2.877077 3.632437 1.425296 0.000000 8.716825 1.900791 2.785860 2.778445 4.133788 0.000000 4.106492 3.919738 4.188643 2.489977 1.423070 5.098811 0.000000 4.106105 3.439517 4.396382 2.454157 1.423283 4.880643 2.453681 0.000000 9.681893 2.821549 2.928913 3.865113 5.164272 1.405474 5.904865 6.052494 0.000000 9.101272 2.884320 4.107111 3.157034 4.534237 1.408289 5.615467 5.129808 2.473051 0.000000 2.794623 5.095449 5.297658 3.775494 2.462591 6.437028 1.410981 2.835197 7.267054 6.925208 0.000000 2.795559 4.720648 5.444302 3.749209 2.459398 6.257643 2.831979 1.408240 7.378051 6.535060 2.462734 0.000000 10.922784 4.148743 4.330729 4.958998 6.331878 2.419797 7.049973 7.241208 1.414195 2.842566 8.444883 8.598763 0.000000 10.415867 4.191413 5.195217 4.433574 5.833516 2.420914 6.811772 6.495611 2.841003 1.414918 8.155338 7.892906 2.456387 0.000000 1.823307 5.400203 5.816865 4.240963 2.816710 6.906553 2.427207 2.429130 7.888932 7.296193 1.408138 1.410915 9.112282 8.608452 0.000000 11.253780 4.688411 5.283238 5.189831 6.614507 2.789030 7.446250 7.429021 2.451657 2.453366 8.839674 8.822729 1.415045 1.415712 9.430750 0.000000 6.548546 2.453586 3.110071 1.037552 2.061973 2.766244 2.594230 3.338829 3.586117 3.221483 3.993832 4.513572 4.570731 4.293050 4.750249 4.864657 0.000000 4.965940 4.114368 4.127898 2.734768 2.186223 5.018927 1.096338 3.448864 5.616293 5.617652 2.171642 3.928106 6.678321 6.680196 3.420906 7.149951 2.403533 0.000000 4.969166 3.275186 4.513617 2.666603 2.179861 4.616173 3.444163 1.094808 5.890927 4.709430 3.929723 2.173974 7.029719 6.081179 3.425055 7.108567 3.679613 4.352101 0.000000 9.564066 2.883311 2.361739 4.133372 5.260221 2.163911 5.849887 6.183431 1.096917 3.450468 7.155493 7.417777 2.207628 3.937187 7.825779 3.462044 3.838366 5.510854 6.131806 0.000000 8.527868 3.018451 4.506633 2.914405 4.140375 2.181927 5.344672 4.515127 3.459370 1.094449 6.552936 5.895681 3.936766 2.190592 6.764781 3.451614 3.234930 5.526719 3.984812 4.341283 0.000000 2.924869 5.980871 5.983221 4.666877 3.456266 7.254156 2.181692 3.928814 7.966603 7.791216 1.093657 3.451013 9.112830 8.961772 2.177611 9.562455 4.708721 2.508161 5.023334 7.785581 7.484521 0.000000 2.922869 5.416047 6.218242 4.631203 3.453623 6.975369 3.925647 2.179142 8.149425 7.173570 3.449722 1.093724 9.367406 8.538419 2.178741 9.537387 5.476891 5.021732 2.513845 8.213323 6.448547 4.348385 0.000000 11.735834 4.997383 4.881230 5.878795 7.208408 3.416069 7.813547 8.175764 2.176359 3.937783 9.201784 9.503918 1.095222 3.448236 9.943537 2.181248 5.410624 7.346630 8.015642 2.548403 5.031976 9.798660 10.299689 0.000000 10.886466 5.059701 6.197734 5.078860 6.418036 3.417203 7.427044 6.976672 3.936237 2.175965 8.724091 8.346905 3.448536 1.095243 9.111204 2.182485 4.988654 7.346610 6.496405 5.032380 2.521853 9.545668 8.930815 4.352668 0.000000 12.280657 5.783819 6.331286 6.224331 7.647671 3.884634 8.442686 8.471854 3.442645 3.443887 9.839894 9.863884 2.178256 2.178369 10.459534 1.095605 5.849515 8.097786 8.140516 4.371578 4.356548 10.533597 10.575413 2.509738 2.510629 0.000000 1.4396086 0.1492490 0.1451139 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6556 LenP2D= 20926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1449.86255969752 -1449.49796886212 0.364590835406 -1449.91560854880 -0.417639686677 -1450.21499872724 -0.299390178441 -1450.27389262800 -0.058893900765 -1450.29190928652 -0.018016658513 -1450.29478962413 -0.002880337614 -1450.29513313394 -0.000343509811 -1450.29516948317 -0.000036349230 -1450.29517285029 -0.000003367125 -1450.29527290604 -0.000100055748 -1450.29527164205 0.000001263987 -1450.29527320853 -0.000001566480 -1450.29527329985 -0.000000091318 -1450.29527341520 -0.000000115351 -1450.29527341718 -0.000000001975 -1450.29527341736 -0.000000000185 -1450.29527341736 0.000000000006 -1450.29527341737 -0.000000000017 -1450.29527342 19 1.446323544204e+03 -5.816987256026e+03 1.720667300937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75940375e+00 -1.09490660e+00 -6.04906994e-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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.047000151 -0.000171599 -0.006963638 0.011547335 -0.025346696 -0.144356383 0.003320574 0.078520397 0.155193561 0.017645300 -0.030131405 0.000413590 -0.007058810 -0.004036241 -0.002671642 -0.023809427 -0.018134872 -0.004214282 -0.007567205 0.002065735 0.000929603 -0.003694840 0.002122358 0.000048124 0.003413428 0.009684284 0.013975090 0.003074984 -0.003207902 -0.011118983 0.004169185 -0.004717321 0.001566016 0.001673610 0.005477156 -0.002286621 -0.005225047 0.000038763 0.005266362 -0.001406488 -0.005194440 -0.007110509 -0.022777188 -0.000631118 0.003602496 -0.010553950 -0.004352311 -0.000461960 -0.004770131 0.001217597 0.000945286 -0.003325591 -0.004304044 0.002535575 -0.002974207 0.002863743 -0.001347314 0.002231682 0.001162807 -0.000781655 0.002901787 0.000249412 -0.001890619 0.001619150 -0.001559750 0.000625103 0.001297563 0.001466189 -0.000871233 -0.002560182 0.000691517 0.003050914 -0.000602540 -0.002389784 -0.003619059 -0.003569144 -0.001382474 -0.000457823 0.155193561 0.027245631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1450.33758549892 -1450.33761290243 -0.000027403507 -1450.33761020542 0.000002697010 -1450.33761312154 -0.000002916126 -1450.33761333938 -0.000000217831 -1450.33761335491 -0.000000015537 -1450.33761335873 -0.000000003818 -1450.33761335882 -0.000000000090 -1450.33761335882 0.000000000001 -1450.33761335885 -0.000000000027 -1450.33761336 10 1.444960265585e+03 -5.746386412234e+03 1.686443749496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705558 -88.212296 -18.754654 -14.034774 -9.972320 -9.960976 -9.952936 -9.935113 -9.930804 -9.929837 -9.929536 -9.929135 -9.929020 -9.928893 -9.927571 -9.924981 -9.184566 -7.807506 -7.010316 -6.996627 -6.996246 -5.828360 -5.826254 -5.820378 -0.910728 -0.847717 -0.808517 -0.801745 -0.755650 -0.714285 -0.699434 -0.699269 -0.663868 -0.632831 -0.576401 -0.570199 -0.549789 -0.543833 -0.490094 -0.483888 -0.449480 -0.434383 -0.426042 -0.425356 -0.408794 -0.406521 -0.397653 -0.397274 -0.391587 -0.359147 -0.358634 -0.346561 -0.338760 -0.331733 -0.328424 -0.324667 -0.303541 -0.271442 -0.259677 -0.251306 -0.248325 -0.246659 -0.244741 -0.212520 -0.198089 -0.105946 -0.060895 -0.057893 -0.055066 -0.033029 -0.021162 -0.016404 -0.008960 0.064521 0.077082 0.088168 0.097968 0.101633 0.116327 0.125734 0.133940 0.140817 0.144744 0.151726 0.153460 0.156479 0.195315 0.204399 0.209759 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121.096632 29.120127 22.047238 15.956816 15.956853 15.954182 15.955258 15.956165 15.956220 15.955978 15.955040 15.954870 15.955317 15.955086 15.955039 21.398087 18.401007 20.479092 20.497515 20.497592 17.464571 17.468223 17.475868 2.542891 1.899501 2.049393 1.569459 2.283241 1.870729 1.620001 1.620246 2.095972 2.322486 1.455983 1.485082 1.629719 1.678589 1.239389 1.161709 1.533694 1.656771 1.440189 1.463322 1.417366 1.487024 1.188358 1.235025 1.795157 1.366094 1.320203 1.865689 1.469496 1.414376 1.597170 1.461841 1.666971 2.377801 1.707563 1.382759 1.357364 1.219383 1.933995 2.272303 1.896148 2.311301 1.406936 1.411635 1.595064 1.928216 2.616560 2.606558 2.589329 1.332310 1.701718 1.683401 1.345928 1.352544 1.161459 1.206004 1.313877 1.292956 1.340638 1.540066 1.490188 1.433648 0.968617 0.977993 1.113664 1.211053 1.413520 1.388629 1.547233 1.395050 1.432161 1.377699 1.489091 1.476918 1.453623 1.410556 1.708728 1.485112 1.736990 1.792523 1.643769 1.715756 1.455609 1.451848 1.639131 2.105373 1.607805 1.788571 1.904352 2.155144 1.953954 2.180618 1.782126 1.804957 1.927521 2.162097 2.017350 1.820688 1.794077 1.978886 2.421992 2.551347 2.442215 2.261017 2.408009 2.090451 3.280535 3.139876 2.385903 2.552434 2.437801 2.085629 2.241174 2.544113 2.741412 2.696035 2.852034 2.695822 2.561709 2.678322 2.668935 2.948675 2.546698 2.721888 2.812056 2.886306 2.906742 2.894416 2.927958 3.051815 2.994284 2.911480 2.971666 3.125800 3.099790 3.052373 3.517491 2.715002 2.575455 2.515184 2.947313 2.789986 2.696022 2.675600 3.996926 3.177727 3.005446 4.409950 13.841069 13.875084 13.830371 16.519082 16.515272 16.580019 29.752295 34.855833 57.408958 57.407984 57.408000 57.407077 57.406283 57.407413 57.392731 57.394334 57.394577 57.395742 57.382201 57.382040 80.068283 105.855253 495.332787 561.909459 1.444960265585D+03 PT2995.500S Wed Mar 7 16:20:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O N C C C C C C C C C C C C H H H H H H H 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70556 -88.21230 -18.75465 -14.03477 -9.97232 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97456 1.01047 1.08794 0.92816 1.78179 1.80286 1.80288 0.22889 0.22758 0.22757 0.65707 0.92172 0.92216 0.56299 0.97497 0.97477 0.74128 1.22697 0.98254 1.00224 1.15324 0.81977 1.79474 1.79715 1.79554 0.21070 0.21115 0.20946 0.65788 0.67830 0.67908 0.44808 0.60617 0.28427 1.13287 0.85894 0.97939 1.01892 1.20938 1.20105 0.84068 0.51473 0.51772 0.30300 1.15975 0.83043 0.85659 0.90849 0.94158 0.87618 1.10554 0.19065 0.24782 0.48426 1.17440 0.81412 0.76576 0.32928 0.82695 0.87114 0.87004 -0.09239 0.07420 -0.02615 1.17447 0.81394 0.74645 0.59824 0.82059 0.80885 0.93285 0.04993 0.20972 0.03603 1.17439 0.81409 0.75359 0.53845 0.91331 0.85288 0.84487 0.07803 0.21034 0.17092 1.17439 0.81410 0.75544 0.52933 0.91786 0.84801 0.84640 0.08016 0.18363 0.17353 1.17440 0.81408 0.75501 0.54915 0.88650 0.77991 0.94402 -0.03668 0.20115 0.18236 1.17440 0.81410 0.75628 0.52192 0.91014 0.78050 0.91804 0.04336 0.17178 0.10992 1.17439 0.81411 0.75573 0.51046 0.91941 0.84466 0.85091 0.02192 0.14327 0.14088 1.17439 0.81411 0.75509 0.51660 0.91667 0.84683 0.85092 0.00175 0.16267 0.15291 1.17443 0.81415 0.75755 0.52245 0.89781 0.77817 0.92358 0.07584 0.18949 0.07460 1.17443 0.81416 0.75779 0.52119 0.88596 0.78457 0.92979 0.00243 0.21855 0.12574 1.17450 0.81402 0.75138 0.64039 0.74790 0.88935 0.89501 -0.04315 0.12723 0.11537 1.17444 0.81417 0.75903 0.52724 0.91723 0.77738 0.90166 0.15006 0.21777 -0.01728 0.49338 0.20961 0.51292 0.25176 0.51234 0.23818 0.50330 0.19420 0.51112 0.22196 0.51102 0.23225 0.51125 0.23233 0.51437 0.24599 0.51445 0.24816 0.51475 0.24936 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 Cl S O N C C C C C C C C C C C C H H H H H H H H H H -0.054233 0.701457 -0.576681 -0.601279 0.392639 -0.191072 -0.350874 -0.322870 -0.249898 -0.200433 -0.175725 -0.191937 -0.208061 -0.214617 -0.112010 -0.221708 0.297014 0.235319 0.249483 0.302498 0.266922 0.256725 0.256418 0.239645 0.237385 0.235894 0.00000 -1.46449440e+00 -7.92849856e-01 -8.28705861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7224 -2.0152 -2.1064 4.7280 -103.2861 -107.3854 -107.4959 3.9120 1.3948 -9.1807 2.7697 -1.3296 -1.4401 3.9120 1.3948 -9.1807 -279.9617 -13.2778 -43.8178 -23.2430 -27.4707 4.6889 -45.8387 -14.6662 -11.6260 -21.2874 -8325.4492 -495.6269 -680.5351 222.1716 141.7108 45.3310 -60.7336 162.7896 -67.2848 -1471.8445 -1390.7937 -198.2634 -41.7011 69.6930 37.8054 0 -1450.3376134 3.703E-9 4.51E-5 2.0591995,-0.9885538,-1.0706457,2.9084746,1.036979,-6.8255905 C01 [X(C12H10Cl1N1O1S1)] -1.4644944 -0.7928499 -0.8287059 @ -0.000065880 -0.000006318 -0.000004570 -0.000159495 0.000091370 -0.000059596 -0.000002558 0.000014228 0.000065128 0.000086347 -0.000159171 -0.000072750 -0.000008910 0.000014799 0.000002467 0.000150751 0.000079033 0.000038543 0.000011122 -0.000017098 -0.000014440 0.000003906 0.000020034 -0.000000731 -0.000040251 -0.000022912 -0.000000118 -0.000041640 -0.000012010 -0.000004638 -0.000051298 0.000014019 -0.000006625 -0.000071073 -0.000019794 0.000000247 0.000014198 0.000020071 0.000010933 0.000012573 0.000006618 -0.000002474 0.000162191 -0.000010464 0.000003495 -0.000013324 -0.000014127 0.000006135 -0.000006089 -0.000001132 0.000030905 0.000000997 0.000001204 0.000012317 0.000003310 -0.000004008 -0.000014214 -0.000001794 0.000013303 -0.000000879 0.000008028 -0.000011618 -0.000000813 0.000007896 -0.000007013 0.000006411 0.000005286 -0.000001404 -0.000013586 -0.000000773 0.000010384 0.000008920 0.000001461 -0.000003278 0.000001067 -0.000004981 0.000005286 0.000008865 241.65249999999986 AuxInfo=1/0/N:16,13,14,9,10,11,12,7,8,15,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000262354 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.65249999999986 0 1 AuxInfo=1/0/N:16,13,14,9,10,11,12,7,8,15,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29331.inp" -scrdir="/scratch/" chk=000262354-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 000262354 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000055 0.074702 0.029137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.275888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.6447703032 196 448 196 65 65 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 26 26 26 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 0 241.65249999999986 AuxInfo=1/0/N:16,13,14,9,10,11,12,7,8,15,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.152260 0.000000 7.462850 1.654991 0.000000 6.064024 1.972570 3.024836 0.000000 4.640009 2.877077 3.632437 1.425296 0.000000 8.716826 1.900790 2.785860 2.778446 4.133788 0.000000 4.106493 3.919738 4.188642 2.489978 1.423070 5.098811 0.000000 4.106105 3.439517 4.396382 2.454157 1.423283 4.880643 2.453682 0.000000 9.681893 2.821549 2.928912 3.865113 5.164271 1.405474 5.904864 6.052494 0.000000 9.101272 2.884319 4.107110 3.157033 4.534237 1.408288 5.615467 5.129808 2.473051 0.000000 2.794623 5.095449 5.297658 3.775494 2.462591 6.437028 1.410981 2.835196 7.267053 6.925207 0.000000 2.795559 4.720649 5.444302 3.749210 2.459398 6.257643 2.831979 1.408241 7.378051 6.535060 2.462733 0.000000 10.922784 4.148743 4.330729 4.958998 6.331878 2.419797 7.049973 7.241207 1.414195 2.842567 8.444883 8.598763 0.000000 10.415867 4.191412 5.195217 4.433574 5.833516 2.420914 6.811772 6.495611 2.841003 1.414919 8.155338 7.892906 2.456387 0.000000 1.823307 5.400203 5.816865 4.240963 2.816710 6.906554 2.427208 2.429130 7.888932 7.296192 1.408137 1.410915 9.112282 8.608452 0.000000 11.253780 4.688410 5.283238 5.189831 6.614507 2.789030 7.446250 7.429021 2.451658 2.453366 8.839674 8.822729 1.415046 1.415712 9.430751 0.000000 6.548547 2.453585 3.110070 1.037552 2.061973 2.766244 2.594230 3.338829 3.586117 3.221482 3.993833 4.513572 4.570731 4.293050 4.750249 4.864657 0.000000 4.965940 4.114368 4.127898 2.734769 2.186223 5.018927 1.096338 3.448864 5.616293 5.617652 2.171642 3.928105 6.678321 6.680196 3.420906 7.149951 2.403533 0.000000 4.969166 3.275186 4.513617 2.666603 2.179862 4.616173 3.444164 1.094808 5.890927 4.709430 3.929723 2.173975 7.029719 6.081180 3.425055 7.108568 3.679613 4.352101 0.000000 9.564066 2.883311 2.361738 4.133372 5.260221 2.163912 5.849887 6.183430 1.096917 3.450468 7.155492 7.417777 2.207628 3.937187 7.825779 3.462045 3.838366 5.510854 6.131806 0.000000 8.527868 3.018450 4.506633 2.914405 4.140375 2.181927 5.344672 4.515126 3.459370 1.094449 6.552936 5.895681 3.936766 2.190592 6.764781 3.451614 3.234929 5.526719 3.984812 4.341282 0.000000 2.924869 5.980871 5.983221 4.666877 3.456266 7.254157 2.181693 3.928814 7.966603 7.791216 1.093657 3.451013 9.112830 8.961772 2.177611 9.562455 4.708722 2.508161 5.023335 7.785581 7.484521 0.000000 2.922868 5.416047 6.218242 4.631203 3.453623 6.975369 3.925647 2.179142 8.149424 7.173570 3.449721 1.093724 9.367406 8.538419 2.178741 9.537387 5.476891 5.021731 2.513845 8.213323 6.448547 4.348384 0.000000 11.735834 4.997382 4.881230 5.878795 7.208408 3.416069 7.813547 8.175764 2.176359 3.937783 9.201784 9.503918 1.095222 3.448236 9.943537 2.181248 5.410623 7.346631 8.015642 2.548403 5.031976 9.798660 10.299689 0.000000 10.886466 5.059700 6.197734 5.078859 6.418036 3.417202 7.427043 6.976672 3.936237 2.175965 8.724091 8.346905 3.448536 1.095243 9.111203 2.182485 4.988653 7.346610 6.496405 5.032380 2.521853 9.545668 8.930814 4.352668 0.000000 12.280657 5.783819 6.331286 6.224330 7.647671 3.884634 8.442686 8.471854 3.442645 3.443887 9.839893 9.863885 2.178256 2.178369 10.459534 1.095604 5.849515 8.097786 8.140516 4.371579 4.356549 10.533597 10.575413 2.509738 2.510629 0.000000 C12H10ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:16,13,14,9,10,11,12,7,8,15,5,6,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.3/rA:26ClS3O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s5;s5;s6;s6;s7;s8;s9;s10;s1s11s12;s13s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4396088 0.1492490 0.1451139 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= 7750 NPrTT= 38590 LenC2= 6556 LenP2D= 20926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1449.87349764403 -1449.00266046209 0.870837181942 -1449.61543051065 -0.612770048562 -1449.00304728927 0.612383221388 -1450.32815970327 -1.325112414001 -1450.32912124856 -0.000961545295 -1450.33679665205 -0.007675403487 -1450.33744451406 -0.000647862014 -1450.33746169166 -0.000017177599 -1450.33750200376 -0.000040312094 -1450.33751623873 -0.000014234971 -1450.33752953924 -0.000013300515 -1450.33754791092 -0.000018371675 -1450.33755762247 -0.000009711550 -1450.33760625081 -0.000048628345 -1450.33760583664 0.000000414171 -1450.33760591029 -0.000000073649 -1450.33760648294 -0.000000572649 -1450.33760656458 -0.000000081638 -1450.33760656556 -0.000000000980 -1450.33760656570 -0.000000000145 -1450.33760656575 -0.000000000047 -1450.33760656573 0.000000000015 -1450.33760657 23 1.444960342163e+03 -5.746386377709e+03 1.686443658677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201012. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 8.30D+02 2.00D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 3.25D+02 4.12D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.72D+00 2.59D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 1.21D-03 4.85D-03. 68 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 1.85D-07 4.13D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 1.80D-11 7.41D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 3.30D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.023 -2.522 136.417 -9.724 11.486 110.350 546.532 -34.460 354.245 -14.896 21.049 222.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.400S Wed Mar 7 16:25:34 2018 -100.70556 -88.21230 -18.75466 -14.03476 -9.97232 -9.96097 -9.95294 -9.93511 -9.93081 -9.92983 -9.92953 -9.92913 -9.92902 -9.92889 -9.92757 -9.92499 -9.18456 -7.80751 -7.01031 -6.99662 -6.99624 -5.82837 -5.82626 -5.82039 -0.91073 -0.84772 -0.80852 -0.80175 -0.75565 -0.71429 -0.69944 -0.69927 -0.66387 -0.63283 -0.57640 -0.57020 -0.54979 -0.54383 -0.49009 -0.48389 -0.44948 -0.43438 -0.42604 -0.42536 -0.40880 -0.40652 -0.39765 -0.39728 -0.39159 -0.35915 -0.35863 -0.34656 -0.33876 -0.33173 -0.32842 -0.32467 -0.30354 -0.27144 -0.25968 -0.25131 -0.24832 -0.24666 -0.24474 -0.21252 -0.19809 -0.10595 -0.06089 -0.05789 -0.05507 -0.03303 -0.02116 -0.01640 -0.00896 0.06453 0.07708 0.08817 0.09797 0.10163 0.11633 0.12574 0.13394 0.14081 0.14474 0.15172 0.15346 0.15648 0.19531 0.20439 0.20977 0.21487 0.23979 0.25436 0.26025 0.26358 0.26526 0.29156 0.29943 0.31045 0.31365 0.31643 0.32494 0.32663 0.33795 0.34105 0.34269 0.34527 0.35691 0.36472 0.36958 0.38012 0.38205 0.38757 0.39016 0.39352 0.39721 0.39816 0.41005 0.41184 0.42139 0.43433 0.44361 0.44733 0.46803 0.47676 0.49974 0.50941 0.54240 0.56846 0.57888 0.58517 0.59677 0.60108 0.60328 0.61957 0.62760 0.64419 0.65296 0.66569 0.68051 0.68969 0.70387 0.73198 0.74094 0.76294 0.76752 0.77972 0.80258 0.85386 0.87435 0.88802 0.90545 0.91431 0.94040 0.94914 0.95545 0.97050 0.98766 1.00428 1.02992 1.03517 1.06766 1.10947 1.13904 1.15661 1.19276 1.23504 1.27313 1.31059 1.39431 1.43047 1.46144 1.55699 5.05725 5.11187 5.14992 5.87233 5.90298 5.90679 7.40839 8.79613 22.24843 22.26749 22.49753 22.51249 22.53178 22.55378 22.60714 22.61691 22.64581 22.66694 22.75081 22.75249 31.50607 41.43333 191.65452 217.69685 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 Cl S O N C C C C C C C C C C C C H H H H H H H H H H -0.054221 0.701473 -0.576705 -0.601280 0.392688 -0.191183 -0.350953 -0.322764 -0.249814 -0.200402 -0.175681 -0.191970 -0.208053 -0.214599 -0.112024 -0.221725 0.297001 0.235327 0.249452 0.302489 0.266900 0.256694 0.256422 0.239656 0.237368 0.235904 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 Cl S O N C C C C C C C C C C C C -0.054221 0.701473 -0.576705 -0.304279 0.392688 -0.191183 -0.115626 -0.073312 0.052676 0.066497 0.081012 0.064452 0.031603 0.022769 -0.112024 0.014179 0.00000 -1.41167626e+00 -1.11755592e+00 4.67552221e-01 3.24023461e+02 -2.52193390e+00 1.36417074e+02 -9.72400807e+00 1.14855314e+01 1.10350482e+02 -15.6469 -4.2133 -3.6430 0.0024 0.0024 0.0028 19.6078 25.1201 38.9353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5648 25.1017 38.9197 59.9898 83.3293 126.5724 164.8723 201.2020 214.9202 242.4828 304.4339 318.5934 359.2068 376.9503 402.6743 410.9148 415.7971 435.2701 488.8238 525.7775 605.4331 624.3094 629.7659 655.2152 695.4847 703.6710 755.5921 801.5402 811.3680 819.0753 831.1673 841.0191 855.8689 934.8639 939.6853 956.3800 980.4242 985.9091 992.8895 1005.5635 1009.9913 1045.2929 1070.5240 1075.0278 1104.0280 1171.5915 1176.4409 1177.2459 1227.8586 1234.4386 1299.3495 1300.6281 1384.2732 1384.4751 1409.3553 1431.6823 1453.3267 1470.5163 1578.2671 1581.2423 1592.6232 1598.1258 3129.0600 3135.7714 3136.4783 3148.1568 3150.6838 3160.2152 3171.3913 3171.6612 3175.3670 3372.9674 6.5991 5.1065 5.4940 5.6133 7.8288 9.8806 5.9667 6.5208 8.1603 7.7607 8.7695 6.2724 6.7398 8.6673 2.8692 3.1885 5.8722 3.2304 3.4442 3.2017 6.4736 6.5197 7.2723 6.8549 2.3824 3.4151 1.4279 1.4772 3.4745 1.8459 2.3107 2.3564 1.2895 1.3581 1.3503 1.3607 6.0617 1.3750 3.9739 1.3255 4.2527 2.0698 2.7362 1.5591 1.3479 1.0636 1.1236 1.1240 1.6240 2.2101 1.3233 1.3124 9.0557 5.1277 2.7731 2.1893 2.0379 2.3955 6.9734 5.8543 6.3129 6.7171 1.0869 1.0899 1.0880 1.0916 1.0888 1.0961 1.1011 1.0957 1.0973 1.0752 0.0015 0.0019 0.0049 0.0119 0.0320 0.0933 0.0956 0.1555 0.2221 0.2689 0.4789 0.3751 0.5124 0.7256 0.2741 0.3172 0.5982 0.3606 0.4849 0.5215 1.3981 1.4972 1.6993 1.7339 0.6790 0.9963 0.4803 0.5592 1.3477 0.7296 0.9405 0.9820 0.5565 0.6993 0.7025 0.7333 3.4330 0.7874 2.3081 0.7897 2.5560 1.3325 1.8475 1.0616 0.9680 0.8601 0.9162 0.9178 1.4426 1.9843 1.3163 1.3080 10.2238 5.7908 3.2453 2.6439 2.5360 3.0520 10.2343 8.6243 9.4341 10.1078 6.2701 6.3144 6.3060 6.3744 6.3681 6.4495 6.5249 6.4940 6.5188 7.2072 0.2470 0.6205 0.5658 1.9379 0.4834 1.7945 1.4112 7.4371 14.8059 0.9413 11.2006 17.1955 10.5500 10.4566 1.2542 0.2252 3.9206 29.9599 52.3602 6.7144 0.2251 0.8421 34.4895 0.5194 36.7760 2.6784 79.9986 29.7362 13.1001 15.3782 108.4500 24.5138 5.2284 3.1993 0.6344 0.1043 3.3493 1.8643 33.7516 1.7428 4.1711 19.3917 58.2453 7.7224 13.4231 1.6616 1.3532 14.1731 31.5000 9.5805 2.8612 3.6477 4.8084 7.2154 8.6987 13.9207 26.7315 129.9511 1.1172 4.8916 2.6451 1.5972 4.7236 7.1258 2.8471 6.0488 5.8152 20.6641 30.0427 5.6745 1.0979 5.5048 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.17 0.09 0.00 -0.10 -0.09 0.13 -0.11 -0.05 -0.01 -0.20 -0.14 -0.01 -0.13 -0.08 -0.01 -0.01 -0.01 -0.08 -0.13 -0.03 0.06 -0.04 -0.08 0.10 0.04 0.11 -0.11 0.02 -0.06 -0.08 -0.05 0.02 0.06 0.05 -0.03 0.11 0.12 0.18 -0.11 0.09 0.01 -0.01 0.04 0.02 0.00 0.14 0.13 -0.04 -0.27 -0.14 -0.14 -0.20 -0.03 0.11 -0.03 -0.12 0.19 0.02 0.14 -0.20 -0.03 -0.16 -0.14 -0.05 0.06 0.11 0.12 -0.03 0.19 0.16 0.27 -0.20 0.11 -0.03 0.00 0.20 0.19 -0.01 0.08 -0.08 0.03 -0.01 0.08 0.08 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