Gaussian 09 GINC-KIMIK2063 CBGUSER 000152460 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.22089999999992 0 1 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,7,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28392.inp" -scrdir="/scratch/" chk=000152460.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000152460 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 5 17 6 6 7 18 5 6 8 9 12 13 10 19 11 20 11 21 22 14 23 15 24 16 25 16 26 27 28 29 30 1.7893 1.8049 1.2395 1.3999 1.4166 1.0183 1.395 1.4587 1.3948 1.3949 1.3843 1.3844 1.3949 1.0871 1.3947 1.0871 1.3951 1.086 1.086 1.3948 1.0796 1.3949 1.0864 1.3949 1.0863 1.3949 1.0862 1.086 1.0937 1.093 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 5 5 6 1 1 4 2 2 3 3 3 12 4 4 10 5 5 11 8 8 11 9 9 10 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29 1 3 3 3 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 17 17 17 17 17 17 17 7 18 18 6 8 8 4 9 9 3 4 4 12 13 13 10 19 19 11 20 20 11 21 21 10 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 99.4238 128.3446 116.7252 114.9296 122.3191 120.0078 117.673 121.8722 118.1338 119.994 125.3709 118.8954 115.7229 119.2308 119.2387 121.5305 119.9981 120.782 119.2199 120.0027 121.6046 118.3886 119.9932 120.0152 119.9916 120.0041 120.0217 119.974 119.233 125.2266 115.5404 119.2351 121.3488 119.4161 120.0075 120.0846 119.9078 119.9972 120.0116 119.9913 119.9966 120.006 119.9974 110.704 111.2742 108.9857 109.4519 108.2755 108.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 5 5 5 7 7 18 18 6 6 18 18 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 3 3 13 13 3 3 12 12 4 4 19 19 5 5 20 20 8 8 21 21 7 7 23 23 7 7 24 24 12 12 25 25 13 13 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 17 17 17 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 9 28 29 30 2 4 2 4 12 13 12 13 1 9 1 9 2 3 2 3 10 19 10 19 11 20 11 20 14 23 14 23 15 24 15 24 11 21 11 21 10 22 10 22 9 22 9 22 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 -119.9972 60.0028 53.6743 -68.2771 172.6576 0.0102 -178.771 179.7026 0.9215 -0.0127 -179.9879 -179.7098 0.3151 0.0031 -179.9969 -179.9897 0.0103 -88.8532 90.0116 91.1397 -89.9955 -0.0103 179.9698 179.9966 -0.0234 -179.9987 0.755 0.0013 -179.2449 -179.977 0.0321 -0.0025 -179.9933 179.9869 -0.0256 0.0124 179.9998 -0.0013 179.9554 -179.9817 -0.0249 -0.013 -179.8349 179.2574 -0.5646 0.0129 179.835 -179.9439 -0.1218 -0.0147 -179.9906 179.9771 0.0011 -0.0052 179.9909 -179.9928 0.0032 0.0218 -179.9961 179.9978 -0.0201 -0.0118 -179.9939 179.9922 0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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= 8778 NPrTT= 44351 LenC2= 7835 LenP2D= 25323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00478 0.00756 0.00970 0.01526 0.01815 0.02026 0.02077 0.02104 0.02119 0.02144 0.02154 0.02157 0.02157 0.02163 0.02170 0.02177 0.02188 0.02213 0.02232 0.02255 0.02490 0.02947 0.03137 0.04574 0.09843 0.10222 0.11041 0.12938 0.15155 0.15618 0.15875 0.15980 0.16001 0.16004 0.16010 0.16023 0.16329 0.16341 0.16752 0.19885 0.20918 0.21378 0.21999 0.22082 0.22371 0.23058 0.23758 0.24301 0.25064 0.25566 0.26249 0.33193 0.34301 0.34704 0.34773 0.35077 0.35195 0.35239 0.35255 0.35264 0.35273 0.35341 0.35597 0.35963 0.37689 0.39868 0.40896 0.42162 0.42442 0.44044 0.44262 0.44775 0.45553 0.45785 0.46346 0.46881 0.47667 0.47952 0.50173 0.51335 0.54632 0.73983 0.75670 RFO step: Lambda=-1.41501664D-08. 1 2 0.00106099 0.00000059 0.00000034 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.51196 3.56016 2.40455 2.62369 2.69006 1.94566 2.70333 2.88112 2.69017 2.67778 2.68701 2.68969 2.65722 2.06831 2.66385 2.06732 2.66913 2.06866 2.07011 2.66800 2.06139 2.66162 2.07405 2.67127 2.07107 2.67396 2.07063 2.06970 2.07922 2.07844 2.08060 1.78526 2.24125 2.03123 2.00985 2.24960 2.05551 1.97798 2.12293 2.06638 2.09215 2.14787 2.08841 2.04558 2.15950 2.03710 2.08658 2.13327 2.03398 2.11591 2.11301 2.09545 2.07457 2.08253 2.09607 2.10457 2.08947 2.08715 2.10638 2.08170 2.08123 2.12025 2.10147 2.08843 2.09329 2.11741 2.07441 2.09136 2.09908 2.08632 2.09778 2.08013 2.10274 2.10031 1.92054 1.93529 1.83753 1.93748 1.92039 1.91012 -2.65955 0.54502 0.79621 -1.35411 2.86494 0.04060 3.12655 3.13519 -0.06204 -0.00826 3.13463 -3.10334 0.03956 0.06311 3.14080 -3.06313 0.01456 -2.75168 0.44357 0.37512 -2.71282 -0.02698 3.10748 3.12763 -0.02110 3.09025 -0.03233 0.01049 -3.11208 3.14116 -0.00035 -0.00177 3.13991 -3.14122 -0.00210 0.00161 3.14074 0.01387 -3.13117 -3.12026 0.01788 -0.02413 3.13818 3.09867 -0.02220 0.01200 3.13264 -3.12612 -0.00548 0.00123 -3.14084 -3.14045 0.00067 -0.00088 3.14047 -3.14000 0.00136 -0.00049 3.14083 3.14158 -0.00028 0.00031 -3.14101 -3.14104 0.00082 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00012 0.00006 0.00000 -0.00001 0.00002 -0.00001 -0.00009 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00011 0.00004 0.00007 -0.00013 0.00016 -0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00005 0.00000 -0.00002 -0.00103 -0.00123 0.00025 0.00029 0.00028 0.00014 0.00016 0.00020 0.00022 0.00018 0.00024 0.00012 0.00018 -0.00029 -0.00009 -0.00011 0.00010 0.00068 0.00066 0.00050 0.00049 -0.00011 -0.00007 0.00005 0.00009 0.00015 0.00013 -0.00004 -0.00005 0.00004 0.00005 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00006 0.00005 0.00013 0.00001 0.00009 -0.00002 0.00005 0.00000 0.00006 0.00001 -0.00006 -0.00007 -0.00013 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00003 -0.00002 0.00001 -0.00010 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00010 0.00005 0.00005 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00009 0.00003 -0.00004 0.00001 -0.00006 -0.00003 -0.00047 -0.00049 0.00066 0.00056 0.00061 -0.00011 -0.00008 -0.00011 -0.00007 -0.00009 -0.00002 -0.00010 -0.00002 0.00037 0.00039 0.00013 0.00016 -0.00025 -0.00028 -0.00002 -0.00006 -0.00004 0.00003 -0.00025 -0.00017 -0.00013 -0.00017 -0.00015 -0.00019 0.00009 0.00011 0.00001 0.00003 -0.00009 -0.00008 -0.00001 -0.00001 -0.00009 -0.00007 -0.00016 -0.00015 0.00001 -0.00004 0.00006 0.00000 0.00010 0.00016 0.00009 0.00014 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00009 -0.00021 0.00007 0.00000 -0.00001 0.00002 -0.00002 -0.00014 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00012 -0.00001 0.00001 0.00001 -0.00006 0.00001 0.00005 -0.00023 0.00021 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00006 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00005 0.00001 -0.00004 -0.00007 -0.00006 -0.00150 -0.00172 0.00092 0.00086 0.00089 0.00003 0.00008 0.00010 0.00015 0.00009 0.00022 0.00002 0.00015 0.00008 0.00031 0.00003 0.00026 0.00043 0.00038 0.00048 0.00043 -0.00015 -0.00004 -0.00019 -0.00009 0.00002 -0.00004 -0.00019 -0.00024 0.00013 0.00016 -0.00001 0.00002 -0.00012 -0.00008 0.00001 0.00005 -0.00003 0.00006 -0.00015 -0.00006 0.00000 0.00001 0.00005 0.00007 0.00011 0.00010 0.00002 0.00001 -0.00003 0.00004 -0.00006 0.00001 0.00004 0.00000 -0.00001 -0.00004 0.00007 0.00003 0.00000 -0.00004 -0.00008 -0.00004 -0.00004 0.00000 3.51187 3.55994 2.40462 2.62369 2.69005 1.94568 2.70331 2.88098 2.69019 2.67779 2.68697 2.68968 2.65722 2.06831 2.66386 2.06730 2.66914 2.06866 2.07011 2.66804 2.06139 2.66164 2.07405 2.67127 2.07107 2.67398 2.07062 2.06970 2.07924 2.07844 2.08059 1.78538 2.24124 2.03124 2.00986 2.24954 2.05553 1.97803 2.12271 2.06660 2.09218 2.14788 2.08843 2.04555 2.15950 2.03710 2.08658 2.13324 2.03399 2.11593 2.11296 2.09551 2.07456 2.08255 2.09608 2.10455 2.08949 2.08716 2.10636 2.08170 2.08124 2.12024 2.10147 2.08842 2.09329 2.11741 2.07440 2.09137 2.09908 2.08632 2.09778 2.08012 2.10275 2.10032 1.92063 1.93534 1.83754 1.93745 1.92032 1.91006 -2.66105 0.54331 0.79712 -1.35325 2.86583 0.04063 3.12663 3.13529 -0.06189 -0.00817 3.13486 -3.10332 0.03971 0.06319 3.14111 -3.06310 0.01482 -2.75125 0.44395 0.37560 -2.71239 -0.02713 3.10744 3.12743 -0.02118 3.09027 -0.03237 0.01031 -3.11232 3.14129 -0.00019 -0.00178 3.13993 -3.14135 -0.00218 0.00162 3.14079 0.01384 -3.13112 -3.12040 0.01782 -0.02413 3.13819 3.09872 -0.02214 0.01212 3.13274 -3.12610 -0.00547 0.00120 -3.14080 -3.14051 0.00068 -0.00084 3.14048 -3.14001 0.00131 -0.00042 3.14086 3.14158 -0.00032 0.00023 -3.14105 -3.14108 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.004209 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263219e-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 1 2 3 3 3 4 4 4 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 5 17 6 6 7 18 5 6 8 9 12 13 10 19 11 20 11 21 22 14 23 15 24 16 25 16 26 27 28 29 30 1.8584 1.884 1.2724 1.3884 1.4235 1.0296 1.4305 1.5246 1.4236 1.417 1.4219 1.4233 1.4061 1.0945 1.4096 1.094 1.4124 1.0947 1.0955 1.4118 1.0908 1.4085 1.0975 1.4136 1.096 1.415 1.0957 1.0952 1.1003 1.0999 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 7 5 5 6 1 1 4 2 2 3 3 3 12 4 4 10 5 5 11 8 8 11 9 9 10 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29 1 3 3 3 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 17 17 17 17 17 17 17 7 18 18 6 8 8 4 9 9 3 4 4 12 13 13 10 19 19 11 20 20 11 21 21 10 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 102.2878 128.4143 116.3806 115.156 128.8929 117.7722 113.3298 121.6352 118.395 119.8716 123.0637 119.6573 117.2029 123.7305 116.7174 119.5521 122.2276 116.5385 121.2326 121.0663 120.0607 118.8642 119.3203 120.0962 120.5832 119.7176 119.5851 120.6865 119.2726 119.2458 121.4816 120.4051 119.6581 119.9367 121.3188 118.8548 119.8263 120.2686 119.5375 120.1939 119.1827 120.4781 120.3391 110.0386 110.8839 105.2828 111.0096 110.0303 109.4418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 5 5 5 7 7 18 18 6 6 18 18 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 3 3 13 13 3 3 12 12 4 4 19 19 5 5 20 20 8 8 21 21 7 7 23 23 7 7 24 24 12 12 25 25 13 13 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 17 17 17 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 9 28 29 30 2 4 2 4 12 13 12 13 1 9 1 9 2 3 2 3 10 19 10 19 11 20 11 20 14 23 14 23 15 24 15 24 11 21 11 21 10 22 10 22 9 22 9 22 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 -152.3811 31.2276 45.6192 -77.5848 164.149 2.3262 179.1382 179.6333 -3.5546 -0.4732 179.6012 -177.8081 2.2664 3.6158 179.9548 -175.5045 0.8345 -157.6597 25.4146 21.4926 -155.433 -1.5459 178.0455 179.1998 -1.2089 177.0581 -1.8523 0.6013 -178.3091 179.9753 -0.0203 -0.1012 179.9033 -179.9789 -0.1202 0.0923 179.9509 0.7949 -179.4031 -178.7775 1.0245 -1.3826 179.8046 177.5406 -1.2722 0.6877 179.4872 -179.1133 -0.3138 0.0703 -179.957 -179.9343 0.0384 -0.0505 179.9359 -179.9087 0.0777 -0.0283 179.9562 179.9993 -0.0162 0.0179 -179.9666 -179.9684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,7,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596786 0.000000 3.675289 2.346248 0.000000 2.789882 2.326245 2.420720 0.000000 1.789296 3.221068 3.299763 1.394969 0.000000 3.132779 1.239504 1.399879 1.458672 2.499883 0.000000 4.667179 2.997880 1.416556 3.789331 4.625264 2.535106 0.000000 4.082166 3.174289 3.237622 1.394830 2.416132 2.441948 4.564074 0.000000 2.738830 4.472681 4.532030 2.416041 1.394918 3.769195 5.907556 2.789883 0.000000 4.578618 4.439117 4.486993 2.415970 2.789900 3.731029 5.859776 1.394918 2.416132 0.000000 4.047316 4.966889 5.016062 2.789705 2.415950 4.247593 6.431970 2.416152 1.394742 1.395110 0.000000 5.158968 2.827687 2.416196 4.405191 5.268059 2.963057 1.384281 5.209711 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2.271249 6.442447 6.542582 8.195978 8.212510 4.347429 0.000000 7.514710 4.691738 4.667430 6.688644 7.659304 5.164421 3.433586 7.380025 9.024210 8.785128 9.526551 2.165153 3.910207 1.095960 3.434327 2.177249 9.163319 5.499546 6.908682 9.820591 9.404808 10.618638 2.510584 5.007742 0.000000 6.256783 6.400156 4.592386 7.043338 7.281178 5.910643 3.446725 8.255296 8.624119 9.454707 9.616359 3.933260 2.169350 3.436346 1.095728 2.182287 7.295952 4.607777 8.336647 9.024924 10.373683 10.637171 5.024001 2.496376 4.345481 0.000000 7.763639 6.347025 5.358585 7.781527 8.413685 6.358991 3.937303 8.764886 9.819422 10.116017 10.591133 3.453784 3.441735 2.183637 2.183435 1.095237 9.143028 5.829267 8.537300 10.424961 10.892074 11.673008 4.362209 4.347564 2.514202 2.519295 0.000000 2.486049 6.316642 4.779636 4.190527 2.965995 5.073328 5.905938 5.111787 2.987205 5.128637 4.192787 7.234676 5.917197 8.336213 7.233622 8.351861 1.100274 3.850735 6.088616 2.576553 6.116204 4.670290 7.511823 5.084962 9.336290 7.517669 9.355711 0.000000 2.497256 6.845614 5.483668 4.686282 3.269277 5.653546 6.624746 5.610777 3.069898 5.505947 4.378275 7.902758 6.685816 9.019660 7.985050 9.071509 1.099863 4.614336 6.651212 2.265355 6.499603 4.721769 8.125161 5.889767 9.993507 8.273540 10.071247 1.813295 0.000000 2.419706 6.876598 5.015735 5.055213 3.839159 5.617286 5.887104 6.230608 4.186934 6.453694 5.556491 7.271523 5.597400 8.204787 6.780387 8.008661 1.101007 4.015755 7.156318 3.694377 7.508080 6.090396 7.721558 4.645787 9.251685 6.892768 8.935459 1.803517 1.796677 0.000000 0.7900501 0.2402888 0.1881604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 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 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= 8778 NPrTT= 44351 LenC2= 7760 LenP2D= 24946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1068.01553211491 -1067.96427723955 0.051254875358 -1068.20374459842 -0.239467358873 -1068.22226795102 -0.018523352598 -1068.34147216134 -0.119204210326 -1068.34619439989 -0.004722238550 -1068.34748873608 -0.001294336184 -1068.34761717343 -0.000128437348 -1068.34762135786 -0.000004184434 -1068.34771097978 -0.000089621914 -1068.34771054258 0.000000437198 -1068.34771137733 -0.000000834751 -1068.34771148674 -0.000000109412 -1068.34771155024 -0.000000063500 -1068.34771155397 -0.000000003733 -1068.34771155404 -0.000000000069 -1068.34771155402 0.000000000019 -1068.34771155 17 1.065040562403e+03 -4.946021432782e+03 1.592806735137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98745630e-01 4.29459165e-01 1.94400798e+00 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019523564 0.001755660 -0.034438665 0.015108288 -0.012472363 -0.036255459 -0.007041098 -0.002347969 0.003562261 -0.005601498 -0.000866205 0.015288955 -0.008159723 0.004711741 0.002041892 0.017441441 0.015904185 0.016136494 -0.034638273 -0.005934097 -0.009118066 -0.003716478 -0.011889788 0.004116653 -0.012156617 0.000474951 0.001777158 -0.003777773 -0.011438553 0.004161542 -0.010562338 0.000315619 0.004070142 0.021124964 -0.006803350 -0.028585437 0.007812641 0.006216891 0.018369252 0.005146443 0.000018804 -0.001747359 0.004037659 0.003124608 0.008855889 0.016980471 0.001041112 -0.001573612 -0.005112393 0.014965581 0.019686484 -0.005209805 0.000463906 0.002304430 0.005064145 -0.003392138 -0.000420364 -0.000757402 0.005737798 -0.002621180 -0.002303894 -0.005479218 0.002393137 -0.006302894 0.000108983 0.001662114 -0.012819509 -0.000990240 0.000239277 -0.004789895 0.001255900 0.005704937 0.001931303 -0.001478170 -0.005572575 0.002994000 0.001877992 0.005269779 0.006761983 0.000630353 0.000060029 0.001583606 -0.001096326 0.005361210 -0.005406916 0.001557208 0.002663382 0.002845999 0.004027124 -0.003392301 0.036255459 0.010489120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.37277736371 -1068.37286289226 -0.000085528553 -1068.37286176968 0.000001122586 -1068.37286349418 -0.000001724504 -1068.37289293540 -0.000029441217 -1068.37289309381 -0.000000158418 -1068.37289307564 0.000000018173 -1068.37289326129 -0.000000185651 -1068.37289330590 -0.000000044604 -1068.37289330642 -0.000000000526 -1068.37289330649 -0.000000000067 -1068.37289330651 -0.000000000021 -1068.37289331 12 1.063857905886e+03 -4.901547381433e+03 1.571184371907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.063857905886D+03 PT11621.100S Sat Sep 2 10:50:26 2017 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.273236 -0.215069 -0.448073 0.293154 -0.424648 0.096697 0.517491 -0.372999 -0.190883 -0.231248 -0.246537 -0.335049 -0.456977 -0.250586 -0.207376 -0.253290 -0.884477 0.308872 0.260844 0.256424 0.240607 0.239577 0.317073 0.228694 0.234083 0.230923 0.232462 0.259365 0.260343 0.267370 0.00000 -9.95143 -9.94271 -9.93660 -9.92526 -9.92425 -9.91692 -9.91588 -9.90668 -9.90583 -9.90165 -9.90000 -9.89468 -7.71304 -5.73638 -5.73106 -5.72239 -0.94976 -0.85990 -0.80113 -0.76661 -0.74365 -0.70579 -0.68318 -0.67393 -0.67029 -0.61537 -0.59166 -0.56209 -0.54881 -0.54420 -0.51256 -0.48883 -0.47292 -0.44107 -0.43695 -0.41947 -0.40991 -0.40732 -0.39851 -0.39119 -0.38551 -0.38094 -0.37202 -0.37112 -0.35352 -0.34604 -0.34081 -0.31993 -0.31879 -0.31470 -0.30022 -0.29630 -0.26788 -0.26344 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0.26414 0.61603 0.28519 -0.27697 -0.84251 -0.00962 -0.56749 -0.02995 0.24346 0.13396 -0.54717 0.23696 0.12691 0.47177 0.18711 0.00066 0.26845 -1.72855 0.25625 1.79423 -0.12187 -0.45932 0.90582 0.36370 0.25027 0.12508 -0.66159 0.04778 0.65613 0.06189 0.01393 -0.05957 0.01376 -0.01836 0.00519 -0.04204 0.00327 0.05741 -0.02896 0.02086 0.06859 -0.12126 -0.00149 0.02957 0.01871 -0.02892 -0.00230 0.02728 -0.03003 0.00779 0.03232 -0.00632 0.00434 -0.00066 0.01134 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74105 1.22733 0.97820 1.00729 1.07275 0.89030 1.80074 1.79035 1.80404 0.21059 0.21206 0.21040 0.72830 0.59743 0.76644 0.66507 0.36936 0.77570 1.13251 0.85920 0.97073 0.86796 1.30081 1.04529 1.03379 0.43459 0.27562 0.35431 1.15914 0.83107 0.82326 0.75994 0.96977 1.04464 1.10686 0.14109 0.22712 0.39126 1.17436 0.81386 0.74932 0.50035 0.89321 0.90243 0.80204 -0.03131 -0.28924 0.22032 1.17445 0.81385 0.73650 0.70754 0.90611 0.84428 0.80416 0.09311 -0.01003 0.26369 1.17450 0.81396 0.78501 0.27644 0.89635 0.82318 0.77296 0.08208 0.09525 0.14701 1.17441 0.81411 0.76703 0.30693 0.80689 0.91866 0.84137 -0.11506 -0.09566 0.10332 1.17441 0.81398 0.75720 0.56175 0.92427 0.94100 0.73615 0.02906 0.17384 0.21194 1.17436 0.81407 0.75287 0.51168 0.89780 0.94002 0.78311 -0.04960 0.09721 0.23905 1.17439 0.81415 0.75440 0.52956 0.92024 0.93020 0.76225 0.02618 0.08790 0.23783 1.17443 0.81411 0.75726 0.53488 0.93833 0.91172 0.75001 0.15794 -0.02035 0.23253 1.17436 0.81409 0.75313 0.54854 0.92258 0.89683 0.80299 0.02800 0.18573 0.21879 1.17435 0.81411 0.74786 0.55229 0.92494 0.88033 0.82024 0.12640 0.17022 0.23737 1.17442 0.81412 0.75583 0.53280 0.92096 0.88723 0.79325 0.01149 0.11536 0.20944 1.17442 0.81416 0.75656 0.51280 0.91436 0.89085 0.79866 -0.00461 0.13487 0.20604 1.17441 0.81419 0.75394 0.52812 0.93621 0.87170 0.79911 0.14980 0.04474 0.18341 1.17428 0.81436 0.72518 0.81749 0.91264 0.89264 0.88752 0.20686 0.21733 0.20092 0.48439 0.20596 0.50819 0.20772 0.51695 0.24895 0.51491 0.24737 0.51527 0.25057 0.50561 0.18475 0.51567 0.26032 0.51585 0.25887 0.51620 0.25993 0.51585 0.25684 0.50498 0.21793 0.50862 0.22859 0.50533 0.22716 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.152602 -0.274814 -0.454149 0.264645 -0.333643 0.133261 0.478014 -0.323614 -0.160574 -0.237097 -0.250850 -0.345037 -0.448098 -0.214895 -0.198117 -0.255637 -0.849215 0.309652 0.284087 0.234103 0.237718 0.234162 0.309643 0.224011 0.225283 0.223862 0.227307 0.277085 0.262791 0.267516 0.00000 -1.13607055e+00 1.41468860e+00 1.13448980e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8876 3.5958 2.8836 5.4390 -85.8952 -98.2433 -111.7798 -1.8241 -3.8621 6.0140 12.7442 0.3962 -13.1404 -1.8241 -3.8621 6.0140 -7.0121 -13.5748 -24.0828 -21.2284 -11.0591 1.5431 5.4618 -5.3350 13.3377 3.5928 -4959.9469 -1512.2040 -309.3852 87.2602 20.1669 62.6772 -136.1542 86.2491 -188.9822 -1079.3806 -1077.8634 -326.4266 21.8738 7.4978 14.2945 0 -1068.3728933 5.439E-9 9.887E-6 9.4750279,0.2945349,-9.7695628,-1.3561521,-2.8714054,4.4712647 C01 [X(C14H13N1O1S1)] -1.1360705 1.4146886 1.1344898 @ 0.000001676 -0.000004727 0.000014358 0.000004523 -0.000024097 -0.000014516 0.000006302 -0.000005501 0.000003761 0.000031572 0.000019561 0.000001677 0.000000488 -0.000012049 -0.000019604 -0.000021669 0.000023413 0.000027306 0.000002574 -0.000000243 -0.000019939 -0.000011527 -0.000011720 -0.000009150 -0.000008903 0.000008248 0.000005144 0.000010062 0.000000227 -0.000002154 -0.000004988 0.000004728 0.000008037 -0.000023939 0.000003940 0.000012736 -0.000009866 -0.000001708 -0.000004350 0.000013922 -0.000007754 0.000007980 0.000005493 -0.000000709 0.000007915 0.000002258 0.000000404 -0.000005940 0.000018909 -0.000007154 -0.000026140 -0.000011643 0.000012147 0.000003291 0.000000485 0.000000200 0.000003701 0.000000614 0.000000828 0.000002332 -0.000002420 0.000000025 0.000002039 -0.000000762 0.000000275 -0.000000809 -0.000000081 0.000001356 -0.000003371 0.000000060 -0.000000442 -0.000000535 -0.000000235 -0.000001356 -0.000000371 -0.000000054 -0.000001526 -0.000000600 0.000002240 -0.000001012 -0.000001055 -0.000001578 0.000000440 0.000003128 0.000002484 0.000001266 0.000003626 -0.000005995 0.000002942 0.000001502 230.22089999999992 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,7,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000152460 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,7,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30427.inp" -scrdir="/scratch/" chk=000152460-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 000152460 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000060 0.000024 0.098981 0.031475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.079704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.1322061098 204 472 204 64 64 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 0 230.22089999999992 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,7,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.597549 0.000000 3.067378 2.339744 0.000000 2.879092 2.421449 2.487464 0.000000 1.858446 3.749292 3.103095 1.430541 0.000000 3.386871 1.272434 1.388399 1.524623 2.666406 0.000000 4.191628 2.967831 1.423518 3.863602 4.509606 2.531821 0.000000 4.180977 2.762093 3.685761 1.423576 2.443532 2.463761 4.953694 0.000000 2.822487 4.864025 4.494100 2.464472 1.417019 3.924830 5.909357 2.799854 0.000000 4.696973 4.158388 4.916065 2.477660 2.841236 3.797118 6.253254 1.406142 2.440515 0.000000 4.152551 5.036409 5.241534 2.857152 2.461013 4.371198 6.656290 2.432564 1.409647 1.412441 0.000000 5.427166 2.894310 2.509209 4.587865 5.505834 3.077226 1.421904 5.419133 6.877377 6.806630 7.439577 0.000000 4.432921 4.367674 2.423654 4.879138 5.208450 3.758716 1.423322 6.092783 6.582663 7.298642 7.507200 2.458458 0.000000 6.564423 4.258761 3.776248 5.985359 6.839480 4.483361 2.445059 6.824007 8.229092 8.212755 8.836598 1.411844 2.814257 0.000000 5.779192 5.366341 3.726762 6.212319 6.606459 4.976420 2.457405 7.368093 7.987566 8.622843 8.893959 2.837554 1.408470 2.439471 0.000000 6.728453 5.331697 4.263505 6.689603 7.323889 5.278595 2.842071 7.692501 8.729065 9.035449 9.496427 2.462983 2.448501 1.413577 1.414999 0.000000 1.883955 6.270279 4.672549 4.231256 2.914341 5.023598 5.752749 5.300332 3.101940 5.411555 4.465018 7.084555 5.728214 8.159075 7.025294 8.149636 0.000000 2.275018 3.226014 1.029598 2.580492 2.699262 2.063508 2.081472 3.924176 4.060922 4.961497 5.013314 3.390560 2.524388 4.526309 3.930492 4.755552 3.731790 0.000000 5.025003 2.332882 3.876847 2.148683 3.419126 2.551447 4.942653 1.094506 3.893719 2.184306 3.435248 5.125693 6.212513 6.491006 7.374969 7.503766 6.280258 4.360715 0.000000 2.930975 5.849900 5.214404 3.457219 2.181230 4.835885 6.590486 3.893345 1.093978 3.424854 2.161658 7.664170 7.091563 8.970467 8.491283 9.349280 2.606685 4.620550 4.987045 0.000000 5.791361 4.770861 5.832332 3.463431 3.935876 4.634794 7.110127 2.172402 3.437066 1.094687 2.183274 7.529227 8.220032 8.920594 9.507169 9.828377 6.453508 5.963396 2.522674 4.332837 0.000000 4.991567 6.100115 6.319892 3.952526 3.447451 5.466073 7.737917 3.431680 2.170697 2.185012 1.095456 8.534300 8.550386 9.930823 9.944906 10.578232 4.992234 6.041287 4.353338 2.478689 2.528465 0.000000 5.663459 2.181218 2.755095 4.297305 5.414816 2.791852 2.174238 4.893068 6.711758 6.298883 7.092417 1.090839 3.443066 2.189015 3.928325 3.456693 7.389308 3.763826 4.432198 7.594193 6.917328 8.177500 0.000000 3.846382 4.871546 2.625709 4.838077 4.873511 4.010975 2.185498 6.142237 6.173068 7.213055 7.222946 3.451920 1.097537 3.911793 2.175148 3.442181 4.892240 2.271248 6.442447 6.542582 8.195977 8.212510 4.347429 0.000000 7.514709 4.691738 4.667430 6.688644 7.659303 5.164420 3.433585 7.380025 9.024210 8.785128 9.526551 2.165152 3.910207 1.095960 3.434326 2.177249 9.163319 5.499545 6.908682 9.820591 9.404807 10.618638 2.510584 5.007742 0.000000 6.256783 6.400156 4.592386 7.043339 7.281177 5.910642 3.446726 8.255296 8.624119 9.454706 9.616359 3.933260 2.169350 3.436347 1.095728 2.182287 7.295952 4.607777 8.336647 9.024924 10.373683 10.637171 5.024001 2.496377 4.345481 0.000000 7.763639 6.347025 5.358585 7.781527 8.413684 6.358990 3.937303 8.764886 9.819421 10.116016 10.591133 3.453784 3.441734 2.183636 2.183435 1.095237 9.143027 5.829266 8.537300 10.424961 10.892073 11.673007 4.362208 4.347565 2.514201 2.519295 0.000000 2.486049 6.316642 4.779635 4.190526 2.965995 5.073327 5.905938 5.111786 2.987204 5.128636 4.192787 7.234676 5.917197 8.336213 7.233622 8.351861 1.100274 3.850735 6.088616 2.576552 6.116204 4.670290 7.511822 5.084962 9.336289 7.517668 9.355711 0.000000 2.497255 6.845613 5.483668 4.686281 3.269276 5.653545 6.624745 5.610776 3.069898 5.505946 4.378275 7.902758 6.685816 9.019660 7.985050 9.071508 1.099863 4.614336 6.651212 2.265355 6.499602 4.721769 8.125161 5.889767 9.993506 8.273540 10.071247 1.813295 0.000000 2.419706 6.876598 5.015735 5.055213 3.839159 5.617286 5.887105 6.230608 4.186934 6.453694 5.556491 7.271523 5.597400 8.204788 6.780387 8.008661 1.101007 4.015755 7.156319 3.694377 7.508080 6.090397 7.721558 4.645787 9.251685 6.892768 8.935459 1.803517 1.796677 0.000000 C14H13NOS 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 0 230.22089999999992 AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,7,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7900501 0.2402888 0.1881604 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= 8778 NPrTT= 44351 LenC2= 7760 LenP2D= 24946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1068.02973673842 -1067.87911475111 0.150621987309 -1068.21629543567 -0.337180684555 -1068.21013090114 0.006164534533 -1068.32312355593 -0.112992654791 -1068.37127131140 -0.048147755473 -1068.37235435224 -0.001083040845 -1068.37275762897 -0.000403276722 -1068.37279183899 -0.000034210025 -1068.37279537209 -0.000003533101 -1068.37287689004 -0.000081517950 -1068.37287709971 -0.000000209670 -1068.37287699249 0.000000107228 -1068.37287716385 -0.000000171369 -1068.37287717794 -0.000000014088 -1068.37287717868 -0.000000000734 -1068.37287717874 -0.000000000061 -1068.37287717875 -0.000000000015 -1068.37287718 18 1.063857951416e+03 -4.901547579599e+03 1.571184544895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940986. 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= 20910 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= 9.63D-15 1.08D-09 XBig12= 6.13D+02 1.38D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.49D+02 2.56D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 6.70D-01 8.55D-02. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 2.99D-04 1.97D-03. 69 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 6.33D-08 1.84D-05. 13 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 8.41D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 1.67D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.411 12.849 204.625 -7.897 5.360 80.259 484.205 27.458 444.316 -21.924 19.592 131.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1672.700S Sat Sep 2 10:57:39 2017 -88.11192 -18.73514 -14.03718 -10.00886 -9.96178 -9.95144 -9.94270 -9.93660 -9.92526 -9.92425 -9.91691 -9.91588 -9.90668 -9.90583 -9.90166 -9.90000 -9.89469 -7.71303 -5.73637 -5.73105 -5.72237 -0.94976 -0.85990 -0.80113 -0.76662 -0.74364 -0.70579 -0.68318 -0.67393 -0.67029 -0.61537 -0.59166 -0.56209 -0.54881 -0.54420 -0.51256 -0.48883 -0.47292 -0.44107 -0.43695 -0.41947 -0.40991 -0.40732 -0.39850 -0.39119 -0.38551 -0.38094 -0.37202 -0.37112 -0.35352 -0.34604 -0.34081 -0.31993 -0.31880 -0.31470 -0.30022 -0.29629 -0.26788 -0.26343 -0.23933 -0.22285 -0.20996 -0.20521 -0.19197 -0.08111 -0.05463 -0.03410 -0.02989 -0.01083 -0.00123 0.01400 0.07640 0.09164 0.09190 0.10106 0.11052 0.11439 0.12509 0.12828 0.13514 0.14037 0.14224 0.14628 0.16440 0.16485 0.17181 0.17674 0.19380 0.19725 0.21865 0.22586 0.22841 0.23343 0.24014 0.24754 0.25509 0.25905 0.27393 0.27839 0.28084 0.29564 0.29573 0.30556 0.31840 0.32461 0.33170 0.33404 0.34053 0.34385 0.34991 0.35964 0.36658 0.37414 0.37712 0.38130 0.38693 0.39673 0.39794 0.40076 0.40486 0.40854 0.42337 0.42567 0.42757 0.43530 0.44353 0.45493 0.46819 0.48523 0.48634 0.49744 0.50652 0.51592 0.53344 0.55577 0.58183 0.59695 0.60280 0.61066 0.61719 0.62286 0.62915 0.63979 0.66320 0.68712 0.69088 0.71405 0.71853 0.74581 0.78682 0.79496 0.82979 0.85785 0.86441 0.89234 0.90377 0.91538 0.92564 0.94161 0.94702 0.96963 0.98441 0.99151 1.00466 1.03595 1.03822 1.05180 1.06272 1.08345 1.11658 1.14593 1.15745 1.16658 1.18776 1.20712 1.24432 1.29217 1.32077 1.35778 1.42939 1.46555 1.50081 1.72641 5.12461 5.15723 5.22174 7.47557 22.26164 22.32480 22.50380 22.52109 22.54931 22.56030 22.56195 22.59656 22.63653 22.66055 22.67558 22.68153 22.76865 22.77451 31.51852 41.56707 191.73525 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.152509 -0.274836 -0.454243 0.264683 -0.333595 0.133360 0.478010 -0.323564 -0.160655 -0.237074 -0.250826 -0.345140 -0.448058 -0.214843 -0.198131 -0.255664 -0.849173 0.309651 0.284083 0.234120 0.237714 0.234147 0.309719 0.223999 0.225260 0.223866 0.227331 0.277062 0.262779 0.267509 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 S O N C C C C C C C C C C C C C C 0.152509 -0.274836 -0.144592 0.264683 -0.333595 0.133360 0.478010 -0.039481 0.073465 0.000639 -0.016679 -0.035421 -0.224059 0.010417 0.025735 -0.028333 -0.041823 0.00000 -1.24892419e+00 1.58461128e+00 7.12681158e-01 2.82410529e+02 1.28485138e+01 2.04625085e+02 -7.89732902e+00 5.35983648e+00 8.02592619e+01 -8.6355 -3.9019 -1.8722 0.0019 0.0021 0.0021 11.7701 39.4149 50.1369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0194 39.4014 50.1206 69.7757 97.2974 119.1058 165.4923 188.4494 204.7539 226.3424 246.0652 278.2053 319.7758 350.6131 403.4932 408.0391 425.7286 486.3170 498.1964 518.9236 574.1142 615.1357 639.3014 658.9734 678.0275 695.1781 698.5590 733.6222 746.0117 772.9101 778.4642 816.9951 845.8967 866.6068 876.7913 920.2219 964.9003 968.4532 973.7753 984.3641 988.6894 1000.2849 1001.0372 1019.5605 1024.9632 1044.5819 1085.7643 1109.3709 1122.0839 1171.5936 1177.0413 1186.3593 1227.4941 1266.9997 1269.8983 1320.6534 1347.2011 1360.9122 1386.1943 1415.7111 1433.8050 1445.9389 1449.5852 1468.0194 1484.9267 1532.9467 1561.8675 1586.6121 1598.1845 1612.7907 1615.1573 3014.7887 3114.5361 3131.0632 3134.0528 3135.7086 3142.8301 3143.3400 3150.6661 3161.8794 3163.9622 3172.8617 3198.8810 3379.3018 3.7402 5.7979 4.0939 5.2243 5.4570 4.2201 3.1976 1.5216 3.3833 3.5658 5.9298 4.5841 5.3269 8.2386 7.9980 3.1165 3.6683 5.0628 4.3949 3.0950 6.3859 6.4515 6.3835 7.0870 4.6027 1.8705 5.6690 1.3710 2.0302 1.5719 1.8866 5.4359 1.2722 5.9415 1.4518 1.4392 1.3422 1.2047 1.3481 5.9356 1.2784 1.3545 1.3093 6.9853 2.3516 2.8676 1.5878 2.3157 1.8122 1.0528 1.0653 1.1157 2.6819 1.6293 2.0867 1.4758 1.1360 9.5781 6.8917 2.0725 2.3786 1.0834 1.9265 1.1338 2.4426 2.4758 5.1424 7.1256 6.1725 2.9133 6.0343 1.0284 1.0877 1.0872 1.0946 1.0953 1.1051 1.0938 1.0897 1.0939 1.1000 1.1003 1.0948 1.0786 0.0002 0.0053 0.0061 0.0150 0.0304 0.0353 0.0516 0.0318 0.0836 0.1076 0.2115 0.2090 0.3209 0.5967 0.7672 0.3057 0.3917 0.7055 0.6427 0.4910 1.2401 1.4383 1.5372 1.8132 1.2467 0.5326 1.6299 0.4348 0.6657 0.5533 0.6736 2.1378 0.5363 2.6290 0.6576 0.7180 0.7363 0.6657 0.7532 3.3886 0.7363 0.7985 0.7730 4.2782 1.4556 1.8436 1.1029 1.6791 1.3444 0.8514 0.8695 0.9252 2.3809 1.5410 1.9827 1.5166 1.2147 10.4517 7.8024 2.4473 2.8810 1.3346 2.3851 1.4397 3.1734 3.4278 7.3910 10.5685 9.2890 4.4647 9.2748 5.5074 6.2167 6.2795 6.3347 6.3452 6.4313 6.3675 6.3731 6.4432 6.4881 6.5262 6.6006 7.2572 0.1316 2.5165 0.1985 0.8081 5.2071 0.3051 0.0294 1.5663 2.8351 1.6145 0.2039 1.4581 4.7566 5.8534 8.1022 1.0489 1.3069 6.1653 13.7521 13.1187 10.3419 0.8733 1.8732 0.7434 7.1312 28.5623 6.1348 31.3738 44.5172 157.6383 14.9555 0.8913 1.2921 13.5542 1.2892 14.5723 1.6635 4.6890 0.3692 0.8056 11.9340 0.9293 3.8859 26.5578 4.7265 15.1642 12.1189 4.6462 16.0677 0.5808 2.1478 0.7101 28.9692 52.3386 30.2812 53.4851 1.7906 1.0085 53.5377 5.3640 67.2687 14.2182 32.1596 8.7614 93.5958 370.5944 16.8973 108.0939 70.4391 66.8581 29.5382 23.4499 12.7219 0.7974 7.4674 3.0307 10.6262 32.5619 7.3246 8.5864 32.3980 28.8296 8.0595 163.8167 16 8 7 6 6 6 6 6 6 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