Gaussian 09 GINC-KIMIK2064 CBGUSER 000096479 EM64L-G09RevD.01 29-Jun-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 183.57009999999997 0 1 AuxInfo=1/0/N:13,4,3,11,12,9,10,6,5,8,7,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:28ClOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s2;;s7;s7;s8s9;s8s10;s8;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10531.inp" -scrdir="/scratch/" chk=000096479.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 000096479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 6 5 7 4 5 14 15 6 16 17 18 19 20 21 9 10 11 12 13 11 22 12 23 24 25 26 27 28 1.7787 1.4208 1.3708 1.529 1.523 1.0971 1.0962 1.5253 1.0971 1.0968 1.0979 1.0962 1.0942 1.094 1.3901 1.3901 1.3947 1.395 1.4911 1.3948 1.0863 1.3948 1.0855 1.0868 1.0868 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 14 3 3 3 6 6 16 2 2 2 3 3 18 1 1 1 4 4 20 2 2 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 8 8 8 26 26 27 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 5 14 15 14 15 15 6 16 17 16 17 17 3 18 19 18 19 19 4 20 21 20 21 21 9 10 10 12 13 13 11 22 22 12 23 23 9 24 24 10 25 25 26 27 28 27 28 28 116.8242 111.4964 110.1997 111.1643 109.2851 108.5848 105.9361 113.314 109.5656 109.263 109.4931 108.314 106.6687 108.8787 111.6615 109.1257 107.6944 110.0396 109.4235 112.0767 107.6914 107.5379 110.873 110.2733 108.2364 119.6253 119.6771 120.6976 120.0022 120.0031 119.9946 119.6545 120.5642 119.7813 119.6418 122.651 117.6844 119.9985 120.6986 119.3028 120.0053 120.6511 119.343 111.1702 111.145 110.0783 106.9764 108.677 108.6914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 10 10 2 2 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 22 22 7 7 23 23 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 3 18 19 9 10 6 16 17 6 16 17 6 16 17 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 9 24 9 24 10 25 10 25 26 27 28 26 27 28 8 24 8 24 8 25 8 25 -150.8338 -32.0539 89.0408 150.0092 -30.0056 176.6933 -60.7051 55.8253 55.1512 177.7528 -65.7168 -61.9887 60.6129 177.1433 179.3864 58.1495 -61.0548 -58.5423 -179.7791 61.0165 56.5795 -64.6573 176.1383 60.9231 -59.4497 -179.3102 -61.7187 177.9084 58.0479 -177.6744 61.9527 -57.9078 -179.9964 -0.0484 0.0186 179.9666 -179.9896 -1.7703 -0.0045 178.2148 0.0133 -179.892 -179.9823 0.1123 0.0008 -179.7339 179.9964 0.2618 30.1796 149.2247 -90.2971 -149.8161 -30.7709 89.7073 -0.0229 179.8838 -179.9713 -0.0646 -0.0052 179.7329 -178.312 1.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31193 LenC2= 5547 LenP2D= 18266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.58D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00131 0.00414 0.00431 0.00481 0.01654 0.01949 0.02133 0.02159 0.02170 0.02185 0.02196 0.02212 0.02296 0.02369 0.03462 0.03711 0.04270 0.04854 0.04944 0.05505 0.05662 0.05774 0.07209 0.07231 0.08207 0.08666 0.11054 0.12037 0.12428 0.13702 0.14114 0.15394 0.15956 0.16000 0.16013 0.16030 0.16054 0.16207 0.16369 0.18290 0.21443 0.21976 0.22033 0.22324 0.22734 0.23075 0.24259 0.24538 0.25341 0.29601 0.29861 0.30154 0.30804 0.33812 0.34000 0.34010 0.34040 0.34107 0.34148 0.34196 0.34253 0.34346 0.34386 0.34668 0.34827 0.35209 0.35261 0.35355 0.36189 0.40989 0.42348 0.43635 0.45555 0.46900 0.47706 0.49632 0.53956 RFO step: Lambda=-1.10328705D-07. 1 2 3 0.00166293 0.00000163 0.00000000 0.00000111 0.00000022 0.00000022 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 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 3.58835 2.77869 2.65906 2.91773 2.89263 2.09185 2.08774 2.88781 2.09252 2.10178 2.09938 2.10038 2.08105 2.07927 2.67857 2.67448 2.68905 2.67236 2.87168 2.65745 2.06833 2.67593 2.06769 2.07330 2.07289 2.09100 2.08598 2.09142 2.05280 1.94610 1.92147 1.91700 1.90073 1.90642 1.87045 1.99022 1.92708 1.91248 1.90629 1.86197 1.86035 1.86567 1.91683 1.91434 1.93508 1.93892 1.89302 1.94058 1.83079 1.82473 1.96595 1.96268 1.92957 2.01481 2.17697 2.09141 2.05321 2.10829 2.12168 2.09214 2.07029 2.12075 2.08282 2.11693 2.08343 2.12039 2.08356 2.07923 2.12641 2.08274 2.07404 1.94584 1.94507 1.94464 1.87876 1.86798 1.87780 -3.13501 -1.03446 1.04441 3.13816 -0.00374 3.11851 -1.01083 1.03313 1.00683 -3.12251 -1.07855 -1.04884 1.10501 -3.13422 -3.12478 1.06958 -1.03678 -1.00103 -3.08986 1.08697 1.03643 -1.05240 3.12443 1.14863 -0.90062 -3.09509 -1.01644 -3.06569 1.02303 -3.02086 1.21308 -0.98139 -3.14147 -0.00099 0.00041 3.14089 3.14137 0.00058 -0.00054 -3.14133 -0.00075 3.14137 3.13857 -0.00249 0.00063 -3.14115 -3.13868 0.00272 1.01170 3.11143 -1.07406 -2.13225 -0.03252 2.06518 0.00025 3.14131 -3.14020 0.00086 0.00001 -3.14140 3.14082 -0.00058 -0.00006 0.00017 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00006 0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 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 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00020 0.00017 0.00013 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00005 0.00007 -0.00007 0.00009 -0.00003 0.00006 0.00000 -0.00011 0.00000 0.00000 0.00003 -0.00001 0.00005 -0.00002 -0.00003 0.00006 0.00000 -0.00004 -0.00007 0.00002 0.00002 -0.00006 0.00002 0.00008 -0.00006 0.00001 0.00001 -0.00012 -0.00006 -0.00002 0.00013 0.00003 0.00003 -0.00002 0.00007 0.00008 -0.00006 -0.00006 0.00000 -0.00009 0.00005 0.00004 0.00000 0.00016 -0.00015 -0.00003 -0.00004 0.00007 -0.00003 -0.00009 0.00012 0.00001 -0.00003 0.00002 0.00002 -0.00006 0.00004 -0.00017 0.00004 0.00013 0.00004 0.00005 -0.00009 0.00040 0.00045 0.00044 0.00007 0.00013 0.00076 0.00066 0.00073 0.00080 0.00070 0.00077 0.00080 0.00070 0.00077 0.00076 0.00082 0.00068 0.00075 0.00082 0.00067 0.00076 0.00082 0.00068 0.00010 0.00006 0.00015 0.00015 0.00011 0.00021 0.00016 0.00013 0.00022 -0.00018 -0.00018 -0.00023 -0.00023 0.00007 0.00022 0.00012 0.00028 0.00010 0.00026 0.00036 0.00051 -0.00021 -0.00019 -0.00047 -0.00045 -0.00184 -0.00188 -0.00187 -0.00157 -0.00161 -0.00161 0.00012 -0.00004 0.00012 -0.00004 0.00010 0.00008 -0.00005 -0.00007 -0.00014 0.00038 0.00007 0.00005 -0.00001 0.00000 -0.00001 0.00011 0.00001 -0.00004 -0.00007 -0.00009 0.00000 0.00001 -0.00007 -0.00001 -0.00013 0.00012 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00006 0.00004 -0.00021 0.00018 0.00006 -0.00003 0.00001 -0.00015 -0.00008 -0.00002 -0.00002 0.00000 0.00002 0.00008 -0.00006 -0.00009 -0.00005 -0.00022 -0.00012 0.00027 0.00020 -0.00005 0.00008 -0.00002 0.00004 -0.00001 -0.00004 0.00009 -0.00015 0.00006 0.00007 -0.00002 -0.00005 0.00002 0.00005 -0.00007 -0.00006 0.00000 0.00005 -0.00007 0.00008 -0.00001 -0.00003 -0.00007 0.00010 -0.00001 -0.00009 0.00016 -0.00004 -0.00001 -0.00001 0.00124 0.00102 0.00110 -0.00066 -0.00081 0.00078 0.00078 0.00070 0.00061 0.00061 0.00053 0.00069 0.00069 0.00061 -0.00002 0.00016 -0.00019 0.00017 0.00035 0.00000 0.00000 0.00018 -0.00017 -0.00008 -0.00018 -0.00014 -0.00006 -0.00015 -0.00012 -0.00004 -0.00014 -0.00011 0.00008 -0.00009 0.00021 0.00005 0.00022 -0.00005 0.00007 -0.00020 -0.00003 -0.00002 -0.00028 -0.00027 0.00032 -0.00007 0.00058 0.00019 0.00140 0.00128 0.00131 0.00114 0.00102 0.00105 -0.00023 -0.00024 -0.00006 -0.00007 -0.00034 0.00004 -0.00008 0.00031 -0.00034 0.00055 0.00020 0.00003 -0.00004 0.00000 0.00000 0.00015 0.00001 -0.00003 -0.00008 -0.00008 0.00000 0.00001 -0.00012 0.00006 -0.00020 0.00021 -0.00003 0.00010 -0.00001 -0.00012 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00024 0.00024 0.00006 -0.00008 -0.00006 -0.00013 -0.00006 -0.00008 0.00000 0.00007 -0.00004 0.00009 -0.00005 -0.00020 -0.00011 -0.00024 0.00001 0.00030 0.00022 -0.00007 0.00015 0.00006 -0.00003 -0.00007 -0.00004 0.00000 -0.00010 0.00010 0.00006 0.00014 -0.00020 -0.00001 0.00001 -0.00001 -0.00009 -0.00008 0.00017 -0.00005 0.00005 0.00000 -0.00001 -0.00013 0.00014 -0.00019 -0.00005 0.00029 0.00000 0.00005 -0.00010 0.00164 0.00147 0.00153 -0.00059 -0.00068 0.00154 0.00144 0.00143 0.00141 0.00131 0.00130 0.00149 0.00139 0.00138 0.00073 0.00098 0.00048 0.00093 0.00117 0.00068 0.00075 0.00100 0.00051 0.00001 -0.00012 0.00001 0.00009 -0.00004 0.00009 0.00012 -0.00002 0.00011 -0.00010 -0.00027 -0.00002 -0.00019 0.00028 0.00017 0.00019 0.00008 0.00007 0.00024 0.00007 0.00024 0.00011 -0.00025 0.00010 -0.00026 -0.00043 -0.00060 -0.00056 -0.00043 -0.00060 -0.00056 -0.00011 -0.00028 0.00006 -0.00011 -0.00024 0.00012 -0.00013 0.00023 3.58800 2.77924 2.65925 2.91777 2.89259 2.09185 2.08773 2.88796 2.09253 2.10175 2.09929 2.10030 2.08106 2.07928 2.67845 2.67454 2.68885 2.67257 2.87166 2.65755 2.06832 2.67581 2.06771 2.07331 2.07288 2.09101 2.08598 2.09145 2.05257 1.94634 1.92153 1.91692 1.90067 1.90630 1.87039 1.99014 1.92708 1.91255 1.90625 1.86206 1.86030 1.86547 1.91672 1.91410 1.93509 1.93922 1.89324 1.94051 1.83095 1.82479 1.96593 1.96261 1.92953 2.01481 2.17687 2.09150 2.05327 2.10843 2.12148 2.09213 2.07031 2.12075 2.08273 2.11685 2.08361 2.12034 2.08361 2.07924 2.12640 2.08261 2.07418 1.94565 1.94502 1.94494 1.87875 1.86803 1.87770 -3.13337 -1.03299 1.04595 3.13757 -0.00442 3.12005 -1.00939 1.03456 1.00824 -3.12120 -1.07726 -1.04735 1.10639 -3.13285 -3.12404 1.07055 -1.03629 -1.00011 -3.08869 1.08765 1.03718 -1.05140 3.12494 1.14864 -0.90074 -3.09508 -1.01634 -3.06573 1.02312 -3.02074 1.21306 -0.98128 -3.14157 -0.00126 0.00039 3.14070 -3.14153 0.00075 -0.00035 -3.14126 -0.00068 -3.14158 3.13864 -0.00225 0.00074 -3.14141 -3.13858 0.00247 1.01126 3.11083 -1.07462 -2.13268 -0.03311 2.06462 0.00013 3.14103 -3.14014 0.00076 -0.00023 -3.14128 3.14069 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000021 0.008319 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.353962e-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 R28 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 6 5 7 4 5 14 15 6 16 17 18 19 20 21 9 10 11 12 13 11 22 12 23 24 25 26 27 28 1.8989 1.4704 1.4071 1.544 1.5307 1.107 1.1048 1.5282 1.1073 1.1122 1.1109 1.1115 1.1012 1.1003 1.4174 1.4153 1.423 1.4142 1.5196 1.4063 1.0945 1.416 1.0942 1.0971 1.0969 1.1065 1.1039 1.1067 -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 = -0.0001|-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 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 4 4 4 5 5 14 3 3 3 6 6 16 2 2 2 3 3 18 1 1 1 4 4 20 2 2 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 8 8 8 26 26 27 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 5 14 15 14 15 15 6 16 17 16 17 17 3 18 19 18 19 19 4 20 21 20 21 21 9 10 10 12 13 13 11 22 22 12 23 23 9 24 24 10 25 25 26 27 28 27 28 28 117.617 111.5033 110.0921 109.836 108.9038 109.2301 107.1688 114.0311 110.4134 109.577 109.2222 106.6831 106.5902 106.8951 109.8263 109.6839 110.872 111.0917 108.462 111.1868 104.8968 104.5493 112.6408 112.4531 110.5562 115.44 124.7312 119.8287 117.6403 120.7963 121.5632 119.8706 118.6192 121.5102 119.3366 121.2913 119.372 121.4895 119.3793 119.1312 121.8342 119.332 118.8337 111.4885 111.4441 111.4199 107.6449 107.0276 107.5899 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 10 10 2 2 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 22 22 7 7 23 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 3 18 19 9 10 6 16 17 6 16 17 6 16 17 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 9 24 9 24 10 25 10 25 26 27 28 26 27 28 8 24 8 24 8 25 8 -179.6228 -59.2702 59.8404 179.8031 -0.2143 178.6776 -57.9162 59.1939 57.687 -178.9067 -61.7966 -60.094 63.3122 -179.5777 -179.0364 61.2822 -59.4029 -57.3549 -177.0362 62.2787 59.383 -60.2983 179.0166 65.8116 -51.6018 -177.3353 -58.2376 -175.651 58.6155 -173.0825 69.5041 -56.2295 -179.9928 -0.0568 0.0237 179.9597 -180.0125 0.033 -0.0307 -179.9852 -0.0432 -180.0127 179.8269 -0.1426 0.036 -179.9749 -179.8331 0.156 57.966 178.272 -61.5389 -122.1691 -1.863 118.3261 0.014 179.9836 -179.9201 0.0495 0.0003 -179.9888 179.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.57009999999997 AuxInfo=1/0/N:13,4,3,11,12,9,10,6,5,8,7,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:28ClOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s2;;s7;s7;s8s9;s8s10;s8;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.391249 0.000000 3.205160 2.395554 0.000000 2.744040 3.758088 1.528990 0.000000 4.613060 1.420816 1.523026 2.522713 0.000000 1.778728 4.946439 2.551524 1.525281 3.895342 0.000000 6.484320 1.370834 3.614441 4.844522 2.378176 6.133514 0.000000 8.939344 4.150770 6.281828 7.346317 4.957221 8.708469 2.779936 0.000000 7.179002 2.386542 4.598717 5.942345 3.606562 7.100237 1.390112 2.415794 0.000000 7.164599 2.387147 4.252285 5.172852 2.775849 6.616402 1.390086 2.416123 2.416140 0.000000 8.397736 3.658410 5.863357 7.113351 4.741912 8.341116 2.407621 1.394710 1.394829 2.789929 0.000000 8.385497 3.658688 5.595774 6.484399 4.145312 7.933379 2.407435 1.395005 2.789643 1.394818 2.415991 0.000000 10.324313 5.641860 7.745239 8.757600 6.410115 10.134344 4.271027 1.491090 3.781385 3.781579 2.499680 2.499826 0.000000 3.525116 2.631759 1.097118 2.167932 2.151046 2.771554 3.990415 6.760843 4.889034 4.766787 6.231694 6.136203 8.249469 0.000000 2.819711 2.605193 1.096200 2.179390 2.141368 2.838141 3.694625 6.253618 4.411073 4.525507 5.675972 5.765366 7.689708 1.750926 0.000000 2.953708 4.063199 2.159887 1.097149 2.769089 2.155705 4.920200 7.167167 6.006917 5.080636 7.049504 6.279066 8.503209 3.071294 2.516090 0.000000 3.697954 4.039249 2.155778 1.096831 2.725646 2.140304 5.094557 7.553114 6.323942 5.228987 7.455186 6.552132 8.949630 2.531162 3.075719 1.759866 0.000000 4.728397 2.091837 2.131085 2.718352 1.097925 4.159842 2.529474 4.695122 3.722926 2.592020 4.657920 3.815112 6.066675 3.042544 2.471874 2.506955 3.016138 0.000000 5.240042 2.059350 2.159955 2.777177 1.096183 4.179867 2.877473 5.292948 4.215583 2.931483 5.259257 4.299055 6.705861 2.492291 3.054323 3.140618 2.525635 1.790954 0.000000 2.354567 5.099009 2.812334 2.170939 4.202757 1.094178 6.394013 9.088957 7.332312 6.977806 8.642014 8.343360 10.552644 2.585451 3.200990 3.071222 2.496999 4.710756 4.367312 0.000000 2.352346 5.858585 3.493440 2.163275 4.681960 1.094020 6.986282 9.472622 8.020219 7.319887 9.210951 8.608127 10.865023 3.774971 3.832961 2.480825 2.461709 4.811683 4.840177 1.772938 0.000000 6.962770 2.632648 4.629825 6.078047 3.952118 7.056756 2.155990 3.398754 1.086320 3.402023 2.151938 3.875957 4.650124 4.774625 4.281422 6.247517 6.565618 4.221875 4.662378 7.201186 8.048929 0.000000 6.985157 2.669085 4.043542 4.705433 2.531800 6.208843 2.176929 3.383516 3.414624 1.085545 3.874572 2.128582 4.627567 4.591204 4.536903 4.600695 4.576958 2.309363 2.359479 6.587937 6.801302 4.320133 0.000000 9.057686 4.530698 6.695906 7.999384 5.691227 9.148098 3.388649 2.161928 2.147192 3.876646 1.086776 3.405528 2.718665 7.014401 6.394276 7.944648 8.407953 5.629648 6.264448 9.426499 10.053929 2.466293 4.961333 0.000000 9.040508 4.531645 6.275885 6.983023 4.789890 8.478714 3.388782 2.161696 3.876365 2.147617 3.405168 1.086778 2.717958 6.863555 6.537785 6.695993 6.938833 4.355881 4.782449 8.935302 9.053319 4.962684 2.431880 4.310992 0.000000 10.917361 6.123170 8.339935 9.464649 7.060423 10.793137 4.777141 2.145442 4.024994 4.524284 2.654570 3.363630 1.095383 8.750184 8.231871 9.284956 9.687921 6.829274 7.383007 11.145280 11.585437 4.720995 5.445177 2.469180 3.701223 0.000000 10.913034 6.122798 8.205697 9.130863 6.781622 10.568319 4.776578 2.145109 4.522183 4.026200 3.361248 2.656568 1.095355 8.700743 8.278603 8.875168 9.200561 6.438602 6.914581 10.978981 11.244373 5.464151 4.691069 3.699479 2.471259 1.760771 0.000000 10.380648 6.104859 8.030725 8.959984 6.759856 10.311524 4.759163 2.131135 4.266517 4.263617 3.017243 3.013121 1.094473 8.643787 7.882112 8.584553 9.228569 6.263137 7.154201 10.824591 11.001119 5.093383 5.071435 3.138977 3.132979 1.779204 1.779341 0.000000 2.1123425 0.2007539 0.1945118 -9.91008 -9.89899 -9.89514 -9.89492 -9.89413 -9.89360 -9.89330 -9.88072 -9.16819 -6.99358 -6.98009 -6.97984 -0.98260 -0.79870 -0.78301 -0.72991 -0.69806 -0.67962 -0.65731 -0.61026 -0.57965 -0.55267 -0.53080 -0.51950 -0.48463 -0.44979 -0.43387 -0.41789 -0.41396 -0.41093 -0.39086 -0.38087 -0.37563 -0.37355 -0.35818 -0.34674 -0.33021 -0.32289 -0.31939 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41.58333 217.56696 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68750 -18.77821 -9.95123 -9.94871 -9.94621 -9.91008 -9.89899 -9.89514 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S 0.74381 1.22408 0.97352 1.01234 1.08006 0.92071 1.80281 1.78896 1.79708 0.22747 0.22836 0.22792 0.92225 0.74931 0.85014 0.97733 0.65459 0.83770 1.13219 0.85949 0.93555 0.88867 1.00391 1.22879 1.24842 0.16876 0.36714 0.41582 1.17423 0.81418 0.72572 0.60547 0.85620 0.90199 0.92978 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0.23966 0.52123 0.24320 0.51437 0.26302 0.51448 0.26341 0.51286 0.25277 0.1562 2.7255 0.0000 2.7300 -81.0020 -80.8783 -89.4729 -10.9188 7.7934 1.1027 2.7824 2.9061 -5.6885 -10.9188 7.7934 1.1027 158.7546 15.2315 -24.5464 52.6284 50.8306 -32.2133 36.8140 7.1314 -10.0263 -2.6847 -6473.1935 -496.2821 -317.2575 -386.0195 290.4776 -114.6061 23.3991 104.1905 18.2331 -1146.7600 -1165.3206 -143.0570 47.7806 28.5293 -39.4817 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 0 183.57009999999997 AuxInfo=1/0/N:13,4,3,11,12,9,10,6,5,8,7,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:28ClOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s2;;s7;s7;s8s9;s8s10;s8;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516040 0.000000 3.340821 2.411111 0.000000 2.835216 3.802030 1.543998 0.000000 4.712949 1.470419 1.530711 2.541585 0.000000 1.898871 4.987800 2.576999 1.528162 3.922931 0.000000 6.843037 1.407111 3.734186 4.990336 2.461776 6.291434 0.000000 9.631426 4.259416 6.559504 7.700004 5.168953 9.081466 2.855538 0.000000 7.752925 2.388019 4.789014 6.183847 3.734761 7.362190 1.417440 2.468395 0.000000 7.506584 2.500424 4.401427 5.349933 2.898432 6.800496 1.415272 2.473357 2.451081 0.000000 9.092111 3.689365 6.098629 7.422355 4.904249 8.674476 2.443809 1.422986 1.406263 2.821801 0.000000 8.892526 3.766759 5.808815 6.757292 4.313471 8.215346 2.443754 1.414152 2.814099 1.416043 2.427307 0.000000 11.129321 5.778398 8.072580 9.180238 6.662002 10.581996 4.375143 1.519630 3.858779 3.870421 2.558988 2.561021 0.000000 3.742260 2.617940 1.106959 2.187138 2.160176 2.821818 3.961644 6.776546 4.837521 4.793233 6.183304 6.155616 8.286353 0.000000 2.899436 2.638945 1.104784 2.182229 2.162775 2.835378 3.975921 6.786269 4.857632 4.797735 6.199791 6.159947 8.294129 1.779860 0.000000 2.988351 4.128114 2.191513 1.107315 2.782407 2.162326 5.172049 7.742124 6.433642 5.344975 7.592377 6.710871 9.181350 3.106998 2.549850 0.000000 3.799307 4.112088 2.184438 1.112215 2.781558 2.132641 5.161963 7.737705 6.416921 5.347030 7.579392 6.713717 9.179341 2.534785 3.099579 1.779454 0.000000 4.824205 2.122363 2.188379 2.814355 1.110942 4.248514 2.750006 5.176236 4.070336 2.842006 5.095012 4.194504 6.610866 3.093132 2.517643 2.597668 3.163466 0.000000 5.375297 2.120965 2.191564 2.802814 1.111474 4.228202 2.752092 5.180964 4.072743 2.845459 5.098695 4.199062 6.617107 2.530368 3.097052 3.133365 2.581176 1.803224 0.000000 2.427679 5.108626 2.811042 2.200837 4.240208 1.101246 6.456898 9.276691 7.411736 7.103987 8.758738 8.510004 10.786060 2.607820 3.124908 3.100395 2.563002 4.802517 4.472762 0.000000 2.422003 5.927681 3.539673 2.197796 4.735269 1.100300 7.170591 9.896575 8.314971 7.535665 9.589534 8.936558 11.375414 3.825817 3.855872 2.523819 2.471254 4.942968 4.902637 1.809508 0.000000 7.529568 2.564931 4.775675 6.274469 4.032117 7.280190 2.166400 3.466233 1.094511 3.433558 2.187333 3.908462 4.745116 4.674400 4.700633 6.631865 6.608516 4.503772 4.505492 7.218626 8.300233 0.000000 7.124193 2.794030 4.116764 4.780526 2.596943 6.290446 2.192901 3.453462 3.451733 1.094174 3.915773 2.173082 4.733541 4.644222 4.641921 4.665227 4.676985 2.351356 2.354441 6.699653 6.908059 4.347014 0.000000 9.851605 4.551656 6.952198 8.342041 5.863458 9.523479 3.433383 2.181845 2.164135 3.918906 1.097144 3.424764 2.761448 6.954574 6.973725 8.553748 8.537217 6.096420 6.100081 9.543769 10.478888 2.512539 5.012912 0.000000 9.518000 4.661665 6.491176 7.259567 4.962515 8.763228 3.431935 2.173216 3.910982 2.169480 3.425686 1.096927 2.767719 6.908197 6.908050 7.113415 7.123040 4.711384 4.716173 9.130222 9.388337 5.005280 2.481737 4.337597 0.000000 11.728023 6.257631 8.585029 9.740994 7.222197 11.107324 4.889247 2.183013 4.210656 4.529782 2.874059 3.306995 1.106510 8.667375 8.853800 9.847375 9.684340 7.314994 7.103169 11.214537 11.924267 4.978525 5.424554 2.802010 3.556875 0.000000 11.516973 6.290333 8.455458 9.425474 6.975868 10.884109 4.891909 2.180436 4.648006 4.083786 3.477368 2.669569 1.103855 8.741435 8.751660 9.348899 9.346578 6.826710 6.824939 11.155499 11.600390 5.622563 4.750745 3.831933 2.414297 1.784189 0.000000 11.477850 6.254836 8.573221 9.726231 7.208186 11.099345 4.885902 2.182323 4.224388 4.511622 2.896599 3.284593 1.106732 8.838796 8.663548 9.670656 9.832085 7.073772 7.307405 11.336260 11.921228 4.999925 5.398593 2.845347 3.521432 1.779447 1.783741 0.000000 2.6856987 0.1802078 0.1741288 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= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31193 LenC2= 5461 LenP2D= 17890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.48D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 159 159 160 160 160 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -962.423063787566 -962.508269358648 -0.085205571082 -962.655290571370 -0.147021212722 -962.654253807553 0.001036763818 -962.670418242250 -0.016164434698 -962.670893476531 -0.000475234280 -962.670899231743 -0.000005755212 -962.670904830322 -0.000005598579 -962.671076826739 -0.000171996417 -962.671076997320 -0.000000170581 -962.671077017483 -0.000000020163 -962.671077186202 -0.000000168719 -962.671077194718 -0.000000008516 -962.671077194858 -0.000000000140 -962.671077194878 -0.000000000020 -962.671077194882 -0.000000000003 -962.671077195 16 9.596944348906e+02 -3.899091571435e+03 1.158709681565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.14366738e-02 1.07231389e+00 -4.16771130e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004522382 -0.034127634 0.022452187 -0.008319905 -0.030548175 -0.012821526 0.002144914 -0.003121307 -0.005043419 0.001045129 -0.004554848 0.000857911 -0.022031647 0.009896888 0.003515807 0.002076582 0.032164246 -0.018532859 -0.001066954 0.006982021 -0.000162524 0.015766728 0.003469985 0.003494741 0.000861395 -0.017865359 -0.003917176 0.008346545 0.019022419 0.005774110 -0.004567908 -0.006264732 -0.003612076 -0.003593787 0.004191319 -0.000407642 0.009026776 0.001032213 -0.000064003 -0.001975611 -0.001057473 -0.006865504 -0.000524581 -0.003875163 0.004489237 0.000699610 0.001983475 0.006988151 -0.001981833 0.007282653 -0.004508985 0.005499862 0.003647855 0.006160199 -0.000862364 0.010350352 -0.002759022 -0.000909109 -0.001911298 -0.005277888 -0.004011302 0.002918082 0.002431426 -0.005158371 -0.003628849 -0.002143039 -0.006128859 0.002699716 -0.001423652 0.004477308 -0.004221902 0.000483854 0.003795311 0.005067337 0.001532642 0.004344413 -0.004782694 0.000039456 0.003001957 0.005650620 0.001336283 0.004568083 -0.000399747 0.007983311 0.034127634 0.009144786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.688012223352 -962.688116364212 -0.000104140860 -962.688116422808 -0.000000058597 -962.688264462317 -0.000148039508 -962.688264162530 0.000000299787 -962.688264625565 -0.000000463035 -962.688264679145 -0.000000053580 -962.688264690830 -0.000000011685 -962.688264690951 -0.000000000121 -962.688264691020 -0.000000000069 -962.688264691021 -0.000000000001 -962.688264691 11 9.587522973019e+02 -3.856548070040e+03 1.138047844098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.683209 -18.785759 -9.960366 -9.957554 -9.955261 -9.919915 -9.906734 -9.903578 -9.902088 -9.901502 -9.900103 -9.898032 -9.888317 -9.161904 -6.987528 -6.974174 -6.973895 -0.961986 -0.775655 -0.771161 -0.724736 -0.691971 -0.673585 -0.657028 -0.609357 -0.579835 -0.548147 -0.531822 -0.517003 -0.476570 -0.445963 -0.428870 -0.417627 -0.410884 -0.404014 -0.386531 -0.378754 -0.370117 -0.367913 -0.348920 -0.346064 -0.326383 -0.324370 -0.322130 -0.311134 -0.301169 -0.300726 -0.275008 -0.263633 -0.251315 -0.248514 -0.222093 -0.184301 -0.034231 -0.027814 -0.019027 0.050673 0.078647 0.079447 0.095646 0.103773 0.107489 0.117330 0.126549 0.139912 0.141049 0.145738 0.153961 0.156233 0.159195 0.166397 0.179127 0.184783 0.185626 0.189686 0.202432 0.206408 0.224728 0.229743 0.234022 0.250768 0.265839 0.269747 0.277155 0.282107 0.297759 0.300789 0.303716 0.315911 0.326796 0.333424 0.340908 0.350854 0.358268 0.369419 0.376459 0.383021 0.393061 0.400814 0.407471 0.408744 0.424738 0.435536 0.438987 0.448042 0.456014 0.476441 0.494309 0.513757 0.515827 0.533795 0.575938 0.619896 0.631424 0.641181 0.662322 0.687200 0.708204 0.729611 0.736083 0.771550 0.822223 0.833195 0.863983 0.895765 0.900804 0.915747 0.929722 0.950160 0.960762 0.973669 1.007056 1.013853 1.033410 1.042991 1.054736 1.068176 1.085400 1.110063 1.119741 1.136553 1.144526 1.184990 1.190196 1.225028 1.273222 1.280908 1.340893 1.412753 1.478236 1.805224 5.905892 5.916915 5.932459 8.656707 22.293274 22.463848 22.534665 22.539741 22.578343 22.611213 22.616476 22.654977 22.663788 22.705452 22.785558 41.570440 217.528629 137.017157 29.116072 15.958437 15.957038 15.958864 15.958014 15.956619 15.956844 15.954898 15.955036 15.955301 15.954555 15.956302 21.398256 20.479881 20.497197 20.497613 2.523444 1.888051 1.712230 1.856366 1.714133 1.606671 1.806924 1.651329 1.619767 1.471887 1.353972 1.512580 1.422301 0.966925 1.218694 1.191357 1.353569 1.243509 1.325651 1.307271 1.201557 0.947430 1.514820 1.342307 1.440869 1.201963 1.416519 1.470288 1.350545 1.308616 1.972060 1.530528 2.320051 2.296952 1.130919 1.656011 1.363033 2.380558 1.597850 1.963097 1.107693 1.163369 1.128771 1.702787 1.116566 1.074852 1.242125 1.296130 1.162435 1.351122 1.146319 1.222184 1.222387 1.449861 1.439258 1.176617 1.059307 1.361611 1.186869 1.302249 1.924199 1.603602 1.340127 1.394135 1.176753 1.159674 1.450251 1.266517 1.341619 1.312194 1.510799 1.438229 1.392756 1.523298 1.700601 1.523223 1.729626 1.950907 1.965244 1.389749 1.984854 1.484884 1.749079 2.315429 2.135522 1.459108 1.948142 2.619209 2.319533 1.480858 2.275380 1.965764 1.469132 2.359034 2.497208 3.121505 3.040797 2.838527 1.937157 2.405912 3.174143 2.362580 3.099123 2.351537 2.873393 2.803975 2.763400 3.070341 3.005587 2.932460 2.942936 3.039389 3.191457 2.975743 3.039371 2.892532 2.578380 2.968103 2.821104 2.533662 2.634519 2.730613 2.611033 2.688042 2.724357 2.706243 2.745214 2.743790 2.541225 2.700776 2.745023 2.828984 2.982751 5.368301 16.521706 16.544612 16.544310 34.755864 57.409241 57.411179 57.409137 57.403647 57.408305 57.392529 57.397627 57.380265 57.381152 57.396365 57.382189 105.841829 561.700029 9.587522973019D+02 PT2094.199S 2017-06-29T07:58:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.018447 -0.248752 -0.382162 -0.340324 -0.305527 -0.646060 0.355816 0.471329 -0.379911 -0.362707 -0.384745 -0.417180 -0.812690 0.211606 0.236748 0.224253 0.204119 0.204799 0.199088 0.261225 0.271559 0.253297 0.250188 0.239814 0.235568 0.222606 0.222111 0.234378 0.00000 -9.91991 -9.90673 -9.90358 -9.90209 -9.90150 -9.90010 -9.89803 -9.88832 -9.16190 -6.98753 -6.97417 -6.97390 -0.96199 -0.77565 -0.77116 -0.72474 -0.69197 -0.67358 -0.65703 -0.60936 -0.57983 -0.54815 -0.53182 -0.51700 -0.47657 -0.44596 -0.42887 -0.41763 -0.41088 -0.40401 -0.38653 -0.37875 -0.37012 -0.36791 -0.34892 -0.34606 -0.32638 -0.32437 -0.32213 -0.31113 -0.30117 -0.30073 -0.27501 -0.26363 -0.25131 -0.24851 -0.22209 -0.18430 -0.03423 -0.02781 -0.01903 0.05067 0.07865 0.07945 0.09565 0.10377 0.10749 0.11733 0.12655 0.13991 0.14105 0.14574 0.15396 0.15623 0.15920 0.16640 0.17913 0.18478 0.18563 0.18969 0.20243 0.20641 0.22473 0.22974 0.23402 0.25077 0.26584 0.26975 0.27716 0.28211 0.29776 0.30079 0.30372 0.31591 0.32680 0.33342 0.34091 0.35085 0.35827 0.36942 0.37646 0.38302 0.39306 0.40081 0.40747 0.40874 0.42474 0.43554 0.43899 0.44804 0.45601 0.47644 0.49431 0.51376 0.51583 0.53380 0.57594 0.61990 0.63142 0.64118 0.66232 0.68720 0.70820 0.72961 0.73608 0.77155 0.82222 0.83320 0.86398 0.89576 0.90080 0.91575 0.92972 0.95016 0.96076 0.97367 1.00706 1.01385 1.03341 1.04299 1.05474 1.06818 1.08540 1.11006 1.11974 1.13655 1.14453 1.18499 1.19020 1.22503 1.27322 1.28091 1.34089 1.41275 1.47824 1.80522 5.90589 5.91691 5.93246 8.65671 22.29327 22.46385 22.53467 22.53974 22.57834 22.61121 22.61648 22.65498 22.66379 22.70545 22.78556 41.57044 217.52863 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68321 -18.78576 -9.96037 -9.95755 -9.95526 -9.91991 -9.90673 -9.90358 -9.90209 -9.90150 -9.90010 -9.89803 -9.88832 -9.16190 -6.98753 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-0.12546 -0.00886 0.23882 -0.00978 -0.45907 -0.06942 -0.07702 -0.09801 -1.36309 -0.31079 0.36370 -0.06959 0.28618 0.13919 0.46497 0.08712 0.85984 -0.04678 0.13945 0.47198 -1.85338 -0.35888 0.47961 0.33941 -0.39966 0.18768 0.14222 -0.17923 -0.09277 0.68082 -0.17655 -0.06812 -0.10276 -0.08355 0.13442 0.00211 0.00127 -0.00189 -0.00288 -0.06654 -0.00283 0.03956 -0.00961 0.01362 0.05182 -0.08026 0.04590 -0.06948 -0.00625 -0.00820 0.01466 -0.00053 1 Cl 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S 0.74383 1.22405 0.97386 1.01258 1.07951 0.93042 1.80118 1.79371 1.79259 0.22798 0.22861 0.22866 0.89709 0.80201 0.78819 0.97040 0.80509 0.78106 1.13233 0.85935 0.94418 0.90914 0.97711 1.14793 1.30464 0.18661 0.34559 0.46018 1.17426 0.81420 0.72436 0.62328 0.84448 0.89050 0.93773 0.03500 0.12938 0.19916 1.17429 0.81429 0.72515 0.59804 0.84779 0.88611 0.92895 0.00952 0.14010 0.20759 1.17441 0.81415 0.74466 0.62660 0.81639 0.81136 0.95558 0.05431 0.10494 0.18775 1.17448 0.81410 0.73248 0.78791 0.91398 0.83718 0.82372 0.15175 0.18225 0.17222 1.17446 0.81406 0.77616 0.30175 0.76652 0.94670 0.81895 -0.05885 -0.07459 0.18428 1.17440 0.81409 0.75552 0.38528 0.89546 0.90203 0.78105 -0.11649 -0.21768 0.18619 1.17435 0.81410 0.74928 0.54614 0.91633 0.91944 0.79160 0.05074 0.17150 0.24614 1.17432 0.81415 0.74709 0.51853 0.92488 0.90457 0.80835 0.05787 0.11665 0.27552 1.17440 0.81408 0.75230 0.54329 0.92030 0.91693 0.77161 0.09643 0.10246 0.23936 1.17441 0.81403 0.75075 0.55902 0.91032 0.92196 0.77371 0.10709 0.16105 0.25003 1.17420 0.81433 0.72323 0.72989 0.87493 0.93034 0.92323 0.15243 0.25609 0.23066 0.51098 0.28043 0.50872 0.25354 0.51032 0.26312 0.50896 0.28933 0.51400 0.28167 0.51431 0.28917 0.51054 0.23102 0.51187 0.22061 0.51228 0.23950 0.51720 0.23979 0.51611 0.25472 0.51688 0.25745 0.50843 0.26403 0.51157 0.26637 0.50821 0.26287 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.080820 -0.267075 -0.372351 -0.331817 -0.290148 -0.590063 0.350553 0.440152 -0.379612 -0.341935 -0.331171 -0.422378 -0.809329 0.208589 0.237741 0.226562 0.201703 0.204329 0.196523 0.258438 0.267515 0.248216 0.243012 0.229174 0.225671 0.227543 0.222066 0.228914 0.00000 2.20481039e-01 1.12449639e+00 -4.82094997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5604 2.8582 -1.2254 3.1599 -84.8113 -81.3158 -88.3503 -10.9423 9.2862 1.9525 0.0145 3.5100 -3.5245 -10.9423 9.2862 1.9525 235.5789 9.1709 -45.2943 52.9635 49.9176 -61.1420 37.7578 3.1380 -13.6432 2.3315 -7596.5719 -465.5669 -234.2319 -349.1070 374.1190 -56.3221 10.5940 77.4009 -2.6046 -1258.9946 -1284.4218 -120.9831 23.3269 25.8899 -12.4982 0 -962.6882647 5.22E-9 4.081E-5 0.0107574,2.6096208,-2.6203782,-8.1353209,6.9040303,1.4516501 C01 [X(C11H15Cl1O1)] 0.220481 1.1244964 -0.482095 @ 0.000021889 0.000037407 -0.000047446 0.000042568 -0.000156625 -0.000056191 0.000012694 0.000008306 0.000006783 0.000006226 0.000012043 -0.000000822 -0.000118341 0.000198996 0.000028928 -0.000043188 -0.000068280 0.000034596 0.000098339 -0.000013526 0.000013180 0.000001134 -0.000092286 -0.000045885 -0.000046550 0.000031701 -0.000000349 0.000008375 0.000011247 0.000025763 0.000055360 0.000051899 0.000010592 -0.000058308 0.000061678 -0.000005502 -0.000018332 0.000013102 0.000018082 0.000004746 -0.000003214 -0.000001184 0.000005616 -0.000002578 -0.000008393 0.000001235 -0.000001779 0.000001016 -0.000001610 -0.000002806 0.000011233 -0.000000342 -0.000028675 -0.000011184 0.000018809 -0.000036227 0.000009643 0.000000961 0.000009377 -0.000008738 -0.000002063 0.000001292 -0.000000147 0.000007138 0.000003223 -0.000007743 -0.000010855 -0.000001540 0.000007150 -0.000000725 -0.000002862 -0.000003424 0.000008333 -0.000016168 0.000009127 -0.000003983 0.000003132 -0.000002398 -0.000011352 -0.000013277 0.000010086 0.000022225 -0.000003559 0.000013227 183.57009999999997 AuxInfo=1/0/N:13,4,3,11,12,9,10,6,5,8,7,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:28ClOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s2;;s7;s7;s8s9;s8s10;s8;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000096479 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.57009999999997 0 1 AuxInfo=1/0/N:13,4,3,11,12,9,10,6,5,8,7,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:28ClOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s2;;s7;s7;s8s9;s8s10;s8;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1586.inp" -scrdir="/scratch/" chk=000096479-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 000096479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000043 0.058876 0.011929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.379575e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.0596379171 168 384 168 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57009999999997 AuxInfo=1/0/N:13,4,3,11,12,9,10,6,5,8,7,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:28ClOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s2;;s7;s7;s8s9;s8s10;s8;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516039 0.000000 3.340821 2.411111 0.000000 2.835216 3.802030 1.543998 0.000000 4.712948 1.470419 1.530712 2.541585 0.000000 1.898871 4.987800 2.576999 1.528162 3.922931 0.000000 6.843037 1.407112 3.734187 4.990336 2.461776 6.291435 0.000000 9.631426 4.259417 6.559504 7.700004 5.168954 9.081466 2.855538 0.000000 7.752925 2.388019 4.789014 6.183847 3.734762 7.362190 1.417439 2.468396 0.000000 7.506584 2.500424 4.401427 5.349934 2.898432 6.800497 1.415272 2.473358 2.451081 0.000000 9.092111 3.689366 6.098630 7.422356 4.904250 8.674477 2.443809 1.422987 1.406264 2.821801 0.000000 8.892526 3.766759 5.808815 6.757293 4.313471 8.215347 2.443754 1.414152 2.814099 1.416043 2.427308 0.000000 11.129320 5.778398 8.072581 9.180238 6.662002 10.581996 4.375142 1.519629 3.858779 3.870421 2.558988 2.561021 0.000000 3.742260 2.617940 1.106959 2.187138 2.160176 2.821819 3.961644 6.776546 4.837520 4.793233 6.183304 6.155615 8.286353 0.000000 2.899436 2.638944 1.104783 2.182229 2.162775 2.835378 3.975921 6.786269 4.857632 4.797735 6.199792 6.159947 8.294129 1.779860 0.000000 2.988351 4.128115 2.191512 1.107316 2.782406 2.162326 5.172049 7.742125 6.433642 5.344975 7.592378 6.710871 9.181350 3.106999 2.549850 0.000000 3.799307 4.112088 2.184438 1.112214 2.781558 2.132642 5.161963 7.737705 6.416920 5.347030 7.579392 6.713716 9.179341 2.534784 3.099579 1.779454 0.000000 4.824205 2.122363 2.188380 2.814356 1.110942 4.248515 2.750006 5.176235 4.070336 2.842006 5.095012 4.194503 6.610865 3.093132 2.517643 2.597668 3.163466 0.000000 5.375297 2.120965 2.191565 2.802814 1.111474 4.228203 2.752092 5.180964 4.072742 2.845459 5.098695 4.199061 6.617106 2.530368 3.097053 3.133365 2.581176 1.803224 0.000000 2.427679 5.108626 2.811042 2.200837 4.240209 1.101247 6.456899 9.276692 7.411736 7.103988 8.758739 8.510004 10.786060 2.607821 3.124908 3.100396 2.563002 4.802518 4.472763 0.000000 2.422003 5.927681 3.539673 2.197796 4.735268 1.100299 7.170591 9.896575 8.314971 7.535665 9.589534 8.936558 11.375414 3.825817 3.855872 2.523819 2.471254 4.942968 4.902636 1.809508 0.000000 7.529568 2.564931 4.775675 6.274470 4.032117 7.280191 2.166401 3.466234 1.094512 3.433559 2.187333 3.908462 4.745116 4.674400 4.700634 6.631865 6.608516 4.503772 4.505492 7.218627 8.300233 0.000000 7.124193 2.794030 4.116764 4.780526 2.596943 6.290446 2.192901 3.453462 3.451732 1.094173 3.915774 2.173082 4.733541 4.644222 4.641921 4.665228 4.676985 2.351355 2.354441 6.699653 6.908059 4.347014 0.000000 9.851605 4.551656 6.952199 8.342041 5.863459 9.523480 3.433383 2.181845 2.164135 3.918906 1.097143 3.424764 2.761448 6.954573 6.973725 8.553748 8.537216 6.096419 6.100081 9.543770 10.478887 2.512539 5.012912 0.000000 9.518000 4.661666 6.491176 7.259567 4.962515 8.763228 3.431935 2.173215 3.910982 2.169479 3.425686 1.096926 2.767719 6.908196 6.908050 7.113415 7.123040 4.711384 4.716173 9.130223 9.388337 5.005280 2.481737 4.337597 0.000000 11.728023 6.257631 8.585029 9.740994 7.222197 11.107324 4.889247 2.183012 4.210656 4.529781 2.874058 3.306995 1.106510 8.667374 8.853800 9.847375 9.684339 7.314993 7.103168 11.214537 11.924267 4.978525 5.424554 2.802010 3.556875 0.000000 11.516973 6.290333 8.455459 9.425474 6.975869 10.884109 4.891909 2.180436 4.648007 4.083786 3.477369 2.669569 1.103856 8.741435 8.751661 9.348899 9.346578 6.826710 6.824939 11.155499 11.600390 5.622564 4.750746 3.831933 2.414297 1.784189 0.000000 11.477849 6.254836 8.573221 9.726231 7.208187 11.099346 4.885902 2.182322 4.224388 4.511622 2.896599 3.284593 1.106731 8.838796 8.663548 9.670656 9.832085 7.073772 7.307405 11.336261 11.921228 4.999925 5.398593 2.845346 3.521432 1.779447 1.783741 0.000000 C11H15ClO 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 0 183.57009999999997 AuxInfo=1/0/N:13,4,3,11,12,9,10,6,5,8,7,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:28ClOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s4;s2;;s7;s7;s8s9;s8s10;s8;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6856982 0.1802078 0.1741288 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= 6328 NPrTT= 31193 LenC2= 5461 LenP2D= 17890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.48D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 160 160 160 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -962.460485253655 -962.532884481118 -0.072399227463 -962.667604812690 -0.134720331572 -962.667111234918 0.000493577772 -962.687296766224 -0.020185531306 -962.688139092573 -0.000842326349 -962.688152536927 -0.000013444354 -962.688164088323 -0.000011551396 -962.688268297507 -0.000104209184 -962.688268295115 0.000000002392 -962.688268378798 -0.000000083683 -962.688268481618 -0.000000102820 -962.688268492411 -0.000000010794 -962.688268492603 -0.000000000191 -962.688268492604 -0.000000000002 -962.688268492618 -0.000000000013 -962.688268493 16 9.587522769581e+02 -3.856547883491e+03 1.138047700123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191951. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 2.65D+02 1.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 9.95D+01 2.45D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 3.03D-01 6.33D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 6.97D-05 9.70D-04. 44 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 9.17D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 1.09D-12 9.62D-08. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 4.63D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.406 -0.266 121.926 3.600 -2.476 83.944 279.090 -6.406 241.053 6.093 -9.812 140.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT959.700S 2017-06-29T08:03:06.000+02:00 -100.68321 -18.78576 -9.96037 -9.95755 -9.95526 -9.91991 -9.90674 -9.90358 -9.90209 -9.90150 -9.90010 -9.89803 -9.88832 -9.16191 -6.98753 -6.97418 -6.97390 -0.96199 -0.77566 -0.77116 -0.72474 -0.69197 -0.67359 -0.65703 -0.60936 -0.57984 -0.54815 -0.53182 -0.51700 -0.47657 -0.44596 -0.42887 -0.41763 -0.41089 -0.40401 -0.38653 -0.37875 -0.37012 -0.36791 -0.34892 -0.34606 -0.32638 -0.32437 -0.32213 -0.31113 -0.30117 -0.30073 -0.27501 -0.26363 -0.25132 -0.24852 -0.22209 -0.18430 -0.03423 -0.02782 -0.01903 0.05067 0.07865 0.07945 0.09565 0.10377 0.10749 0.11733 0.12655 0.13991 0.14105 0.14574 0.15396 0.15623 0.15920 0.16640 0.17913 0.18478 0.18563 0.18968 0.20243 0.20641 0.22473 0.22974 0.23402 0.25077 0.26584 0.26975 0.27715 0.28210 0.29775 0.30079 0.30371 0.31591 0.32679 0.33342 0.34090 0.35085 0.35826 0.36942 0.37645 0.38302 0.39306 0.40080 0.40748 0.40874 0.42473 0.43552 0.43898 0.44804 0.45601 0.47644 0.49431 0.51375 0.51582 0.53379 0.57593 0.61989 0.63142 0.64118 0.66232 0.68720 0.70819 0.72962 0.73607 0.77155 0.82222 0.83320 0.86398 0.89576 0.90081 0.91574 0.92972 0.95016 0.96076 0.97367 1.00706 1.01385 1.03341 1.04299 1.05473 1.06818 1.08540 1.11006 1.11974 1.13655 1.14452 1.18499 1.19020 1.22503 1.27323 1.28090 1.34089 1.41275 1.47823 1.80522 5.90588 5.91692 5.93244 8.65671 22.29327 22.46385 22.53466 22.53974 22.57834 22.61121 22.61648 22.65498 22.66379 22.70545 22.78556 41.57044 217.52863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.080827 -0.267084 -0.372373 -0.331791 -0.290091 -0.590058 0.350581 0.440155 -0.379623 -0.341963 -0.331169 -0.422396 -0.809322 0.208593 0.237745 0.226554 0.201696 0.204314 0.196504 0.258438 0.267516 0.248220 0.243016 0.229179 0.225675 0.227537 0.222064 0.228909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C C C C C C -0.080827 -0.267084 0.073964 0.096458 0.110727 -0.064103 0.350581 0.440155 -0.131403 -0.098946 -0.101989 -0.196720 -0.130812 0.00000 -2.46892680e-01 1.12234229e+00 4.74275524e-01 1.88406043e+02 -2.66323964e-01 1.21925739e+02 3.60001092e+00 -2.47575582e+00 8.39435748e+01 -3.0944 -2.1308 -0.0015 -0.0014 0.0015 9.3975 23.0974 31.4698 39.8971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8722 30.6816 39.4661 60.7217 79.8484 122.5042 137.0187 160.7317 202.3628 237.0292 300.4000 328.2249 329.9718 414.7101 421.3863 474.4299 508.9681 537.0341 597.2545 634.9259 711.7041 730.2718 767.5835 809.3313 814.4352 829.4440 846.9907 888.8525 930.6500 963.2003 971.6445 984.9958 1005.7952 1011.6258 1046.9740 1052.3098 1086.9220 1103.0783 1120.9659 1157.1111 1180.4173 1190.9977 1217.3481 1225.5147 1258.0242 1282.4289 1285.3893 1305.1303 1305.8633 1362.3380 1371.1322 1389.1961 1398.5570 1415.3531 1449.9292 1453.3912 1470.2055 1472.9987 1477.0015 1486.6412 1505.0320 1586.2604 1627.0017 2937.1578 2957.7780 2972.9318 2992.8328 3003.5254 3027.4066 3049.4183 3052.2318 3076.0952 3080.3248 3120.8450 3123.1919 3132.9595 3159.1481 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