Gaussian 09 GINC-KIMIK2153 CBGUSER 000155646 EM64L-G09RevD.01 31-Aug-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 322.08266099999986 0 1 AuxInfo=1/0/N:19,15,11,12,8,9,14,17,13,10,7,18,16,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s10;s10;s11s12;s1s13;s14;s2s16s17;s6;s8;s9;s11;s12;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-686.inp" -scrdir="/scratch/" chk=000155646.chk nprocshared=12 mem=21GB #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 000155646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 19 16 18 4 5 6 7 10 19 8 9 11 20 12 21 13 14 15 22 15 23 16 24 17 25 26 18 18 27 28 29 30 1.7287 1.7287 1.9628 1.6336 1.6366 1.7839 1.3613 1.4185 1.3861 1.3863 1.3948 1.085 1.3949 1.0847 1.3948 1.3949 1.3947 1.0861 1.3949 1.0861 1.3949 1.0833 1.3948 1.0865 1.0861 1.3951 1.3948 1.0872 1.0925 1.0928 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 5 5 6 4 4 4 4 8 7 7 11 7 7 12 5 5 13 8 8 15 9 9 15 10 10 16 10 10 17 11 11 12 1 1 13 14 14 18 2 2 16 6 6 6 28 28 29 4 4 4 4 4 4 5 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 18 18 18 19 19 19 19 19 19 5 6 7 6 7 7 10 19 8 9 9 11 20 20 12 21 21 13 14 14 15 22 22 15 23 23 16 24 24 17 25 25 12 26 26 13 18 18 18 27 27 16 17 17 28 29 30 29 30 30 112.7992 112.0334 123.2092 98.3405 104.4255 102.7915 127.1673 120.3162 119.3894 119.3533 121.2573 119.3754 121.5853 119.0246 119.3645 121.5288 119.1052 120.019 119.9702 120.0108 119.9985 120.0024 119.9984 119.9996 120.0085 119.9918 119.9976 122.0557 117.9232 119.993 120.3065 119.7005 120.0047 119.9993 119.9959 117.8392 122.1701 119.9907 120.0053 119.0055 120.9893 122.1778 117.8196 120.0026 111.1018 109.6548 108.5229 109.8551 108.8684 108.7902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 9 9 4 4 8 8 7 7 20 20 7 7 21 21 5 5 14 14 5 5 13 13 8 8 22 22 9 9 23 23 10 10 24 24 10 10 25 25 1 1 13 13 14 14 27 27 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 6 6 6 7 7 7 7 7 7 10 10 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 19 19 19 8 9 8 9 8 9 13 14 28 29 30 11 20 11 20 12 21 12 21 15 22 15 22 15 23 15 23 16 24 16 24 17 25 17 25 12 26 12 26 11 26 11 26 1 18 1 18 18 27 18 27 2 17 2 17 2 16 2 16 76.1858 -165.5904 -59.9995 -74.2457 166.949 60.0026 -160.2827 19.6783 -29.9964 149.9646 72.2426 -107.7964 0.0135 -179.9993 39.985 -81.6434 159.6463 179.9798 -1.4277 0.0196 178.612 -179.9701 0.4751 -0.0099 -179.5647 -0.0172 179.6829 -178.646 1.0541 -0.0022 -179.8868 179.5635 -0.3211 179.9871 -1.8142 -0.0001 178.1986 -179.9824 -0.0055 0.0048 179.9817 0.0054 179.9099 -179.6947 0.2098 0.0043 -179.9002 179.8889 -0.0155 179.9868 -0.0053 1.7146 -178.2775 -0.0041 179.9909 -179.9811 0.0138 0.0213 -179.9857 -179.9869 0.0061 179.9919 -0.0014 -0.0029 -179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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= 11628 NPrTT= 56373 LenC2= 9961 LenP2D= 30440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.68D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00193068 0.00000160 0.00000000 0.00000107 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.42250 3.42119 3.89411 3.39002 3.26804 3.47879 2.65741 2.80046 2.67573 2.67010 2.66698 2.06768 2.66928 2.07182 2.67280 2.67274 2.67488 2.06921 2.67228 2.06900 2.66282 2.06538 2.66093 2.06572 2.07020 2.66501 2.66776 2.06664 2.08551 2.08867 2.07834 2.01331 2.06920 2.07365 1.65959 1.82622 1.75934 2.17124 2.05739 2.08258 2.08280 2.11780 2.07680 2.09858 2.10779 2.07950 2.09207 2.11160 2.14836 2.02965 2.10444 2.09782 2.08914 2.09622 2.09587 2.08945 2.09786 2.07850 2.12000 2.08468 2.08753 2.08310 2.11254 2.09857 2.09218 2.09243 2.05981 2.11473 2.10865 2.09975 2.10034 2.08306 2.12152 2.07423 2.08744 1.92497 1.92893 1.82514 1.92503 1.93055 1.92718 0.71507 2.89633 -1.59657 0.79948 -1.33925 3.09432 3.13483 -0.01128 -0.87167 2.26541 0.84275 -2.30336 0.52704 -2.65523 1.20859 -0.92468 -2.99865 3.13676 -0.00722 -0.00023 3.13898 -3.13492 0.01202 0.00206 -3.13418 -0.00189 3.14089 -3.14109 0.00170 -0.00178 3.14146 3.13440 -0.00554 3.09667 -0.04505 -0.00256 3.13891 -3.09175 0.04409 0.01026 -3.13708 0.00217 -3.13918 -3.14062 0.00122 -0.00031 3.14104 3.13963 -0.00221 3.14134 -0.00324 -0.00013 3.13848 -0.01222 3.13722 3.13522 0.00147 -0.00327 3.13980 3.14140 0.00129 -3.13364 0.00651 0.00018 3.14034 0.00018 0.00021 0.00007 0.00007 -0.00051 0.00015 -0.00010 -0.00039 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 0.00027 -0.00003 0.00000 0.00001 0.00005 0.00002 -0.00009 -0.00012 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00007 0.00003 -0.00002 -0.00001 0.00005 -0.00004 -0.00019 0.00016 0.00001 0.00052 -0.00033 0.00021 -0.00022 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00003 0.00045 -0.00040 -0.00006 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00010 -0.00011 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00008 -0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00004 -0.00001 0.00004 0.00007 0.00001 -0.00001 -0.00001 0.00011 -0.00002 -0.00003 -0.00003 0.00008 0.00008 -0.00008 -0.00007 0.00019 0.00014 0.00008 0.00009 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00002 0.00004 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00011 0.00011 0.00000 0.00022 -0.00023 0.00012 -0.00011 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00004 0.00009 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00005 -0.00006 0.00006 -0.00036 -0.00007 0.00031 0.00033 -0.00048 0.00016 -0.00016 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00043 -0.00037 -0.00006 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00012 -0.00010 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00007 0.00003 0.00000 -0.00003 0.00000 0.00005 -0.00005 -0.00006 -0.00008 0.00006 0.00012 -0.00010 0.00005 0.00036 0.00008 0.00029 0.00128 0.00150 0.00160 0.00120 0.00128 0.00126 0.00134 0.00095 0.00104 -0.00178 -0.00169 -0.00240 -0.00247 -0.00252 0.00008 0.00032 -0.00001 0.00023 -0.00010 -0.00013 -0.00002 -0.00004 0.00005 0.00006 -0.00019 -0.00018 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00014 -0.00008 -0.00023 -0.00009 -0.00001 0.00001 0.00010 -0.00006 0.00000 -0.00008 -0.00001 0.00004 -0.00003 0.00005 -0.00001 0.00004 0.00009 0.00019 0.00023 0.00005 0.00007 -0.00003 -0.00002 -0.00017 0.00002 -0.00021 -0.00002 0.00013 -0.00005 0.00012 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 0.00000 0.00022 -0.00023 0.00012 -0.00011 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00004 0.00009 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00005 -0.00006 0.00006 -0.00036 -0.00007 0.00031 0.00033 -0.00048 0.00016 -0.00016 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00043 -0.00037 -0.00006 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00012 -0.00010 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00007 0.00003 0.00000 -0.00003 0.00000 0.00005 -0.00005 -0.00006 -0.00008 0.00006 0.00012 -0.00010 0.00005 0.00036 0.00008 0.00029 0.00128 0.00150 0.00160 0.00120 0.00128 0.00126 0.00134 0.00095 0.00104 -0.00178 -0.00169 -0.00240 -0.00247 -0.00252 0.00008 0.00032 -0.00001 0.00023 -0.00010 -0.00013 -0.00002 -0.00004 0.00005 0.00006 -0.00019 -0.00018 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00014 -0.00008 -0.00023 -0.00009 -0.00001 0.00001 0.00010 -0.00006 0.00000 -0.00008 -0.00001 0.00004 -0.00003 0.00005 -0.00001 0.00004 0.00009 0.00019 0.00023 0.00005 0.00007 -0.00003 -0.00002 -0.00017 0.00002 -0.00021 -0.00002 0.00013 -0.00005 0.00012 -0.00007 3.42261 3.42129 3.89411 3.39024 3.26781 3.47891 2.65730 2.80043 2.67574 2.67013 2.66698 2.06768 2.66928 2.07184 2.67283 2.67283 2.67487 2.06922 2.67230 2.06901 2.66284 2.06536 2.66090 2.06571 2.07020 2.66499 2.66777 2.06665 2.08555 2.08865 2.07832 2.01336 2.06914 2.07371 1.65923 1.82615 1.75965 2.17157 2.05691 2.08274 2.08264 2.11779 2.07679 2.09855 2.10784 2.07951 2.09207 2.11159 2.14880 2.02928 2.10439 2.09784 2.08911 2.09623 2.09585 2.08946 2.09787 2.07849 2.12012 2.08458 2.08756 2.08306 2.11256 2.09857 2.09217 2.09244 2.05977 2.11470 2.10871 2.09978 2.10035 2.08303 2.12152 2.07428 2.08738 1.92491 1.92885 1.82520 1.92515 1.93045 1.92723 0.71543 2.89641 -1.59628 0.80077 -1.33775 3.09592 3.13603 -0.01000 -0.87041 2.26675 0.84370 -2.30232 0.52526 -2.65692 1.20618 -0.92714 -3.00117 3.13683 -0.00690 -0.00024 3.13921 -3.13502 0.01189 0.00205 -3.13423 -0.00184 3.14096 -3.14128 0.00152 -0.00178 3.14145 3.13443 -0.00553 3.09668 -0.04519 -0.00264 3.13868 -3.09185 0.04409 0.01027 -3.13699 0.00211 -3.13917 -3.14070 0.00121 -0.00027 3.14101 3.13968 -0.00222 3.14138 -0.00315 0.00006 3.13871 -0.01216 3.13729 3.13519 0.00146 -0.00343 3.13983 3.14119 0.00127 -3.13351 0.00646 0.00030 3.14027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000515 0.000109 0.006431 0.001931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.945435e-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 R29 R30 R31 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 19 16 18 4 5 6 7 10 19 8 9 11 20 12 21 13 14 15 22 15 23 16 24 17 25 26 18 18 27 28 29 30 1.8111 1.8104 2.0607 1.7939 1.7294 1.8409 1.4062 1.4819 1.4159 1.413 1.4113 1.0942 1.4125 1.0964 1.4144 1.4144 1.4155 1.095 1.4141 1.0949 1.4091 1.0929 1.4081 1.0931 1.0955 1.4103 1.4117 1.0936 1.1036 1.1053 1.0998 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 5 5 6 4 4 4 4 8 7 7 11 7 7 12 5 5 13 8 8 15 9 9 15 10 10 16 10 10 17 11 11 12 1 1 13 14 14 18 2 2 16 6 6 6 28 28 29 4 4 4 4 4 4 5 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 18 18 18 19 19 19 19 19 19 5 6 7 6 7 7 10 19 8 9 9 11 20 20 12 21 21 13 14 14 15 22 22 15 23 23 16 24 24 17 25 25 12 26 26 13 18 18 18 27 27 16 17 17 28 29 30 29 30 30 115.354 118.5563 118.8111 95.0874 104.6346 100.803 124.4027 117.88 119.3231 119.3355 121.3408 118.9921 120.2401 120.7677 119.1466 119.867 120.9856 123.0922 116.2906 120.5758 120.1964 119.6988 120.1047 120.0846 119.7169 120.1984 119.0895 121.4669 119.4436 119.6067 119.3529 121.0396 120.2392 119.8732 119.8876 118.0184 121.1649 120.8165 120.307 120.3407 119.3508 121.554 118.8447 119.6012 110.2929 110.5193 104.5728 110.2961 110.6122 110.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 9 9 4 4 8 8 7 7 20 20 7 7 21 21 5 5 14 14 5 5 13 13 8 8 22 22 9 9 23 23 10 10 24 24 10 10 25 25 1 1 13 13 14 14 27 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 6 6 6 7 7 7 7 7 7 10 10 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 10 10 19 19 19 8 9 8 9 8 9 13 14 28 29 30 11 20 11 20 12 21 12 21 15 22 15 22 15 23 15 23 16 24 16 24 17 25 17 25 12 26 12 26 11 26 11 26 1 18 1 18 18 27 18 27 2 17 2 17 2 16 2 40.9702 165.9475 -91.4767 45.807 -76.7335 177.2915 179.6124 -0.6462 -49.9429 129.7984 48.286 -131.9726 30.1971 -152.1336 69.2468 -52.9801 -171.8098 179.7229 -0.4137 -0.0132 179.8503 -179.6179 0.6887 0.1181 -179.5753 -0.1082 179.96 -179.9709 0.0973 -0.1018 179.9926 179.5881 -0.3175 177.4262 -2.5811 -0.1467 179.8461 -177.1444 2.5263 0.5876 -179.7417 0.1243 -179.8616 -179.9442 0.0699 -0.0177 179.9682 179.8874 -0.1266 179.9855 -0.1854 -0.0074 179.8217 -0.6999 179.7495 179.6351 0.0845 -0.1872 179.8975 179.9891 0.0738 -179.5445 0.3731 0.0105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,8,9,14,17,13,10,7,18,16,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s10;s10;s11s12;s1s13;s14;s2s16s17;s6;s8;s9;s11;s12;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236101 0.000000 5.673029 7.538074 0.000000 5.441103 7.000554 1.962830 0.000000 5.064262 5.878728 3.001044 1.633574 0.000000 7.005945 8.290774 2.990204 1.636587 2.474387 0.000000 5.085905 6.987172 3.297035 1.783886 2.702360 2.674592 0.000000 5.237332 6.701814 4.518356 2.744182 2.982461 3.289218 1.386133 0.000000 5.264357 7.671087 3.597327 2.743784 3.938490 3.629153 1.386251 2.416020 0.000000 3.987034 4.517541 3.722916 2.684903 1.361306 3.802084 3.271040 3.322905 4.391566 0.000000 5.552677 7.148082 5.677305 4.043430 4.341589 4.544250 2.400775 1.394831 2.789807 4.483446 0.000000 5.577961 8.063696 4.975646 4.043153 5.046336 4.796097 2.400790 2.789662 1.394886 5.323938 2.415953 0.000000 2.680723 4.026629 3.742443 3.047491 2.387180 4.506687 3.174170 3.389943 3.940137 1.394841 4.293794 4.740065 0.000000 4.517842 3.986799 4.947789 3.946270 2.386643 4.788435 4.538286 4.310593 5.719020 1.394898 5.370200 6.554660 2.416117 0.000000 5.716053 7.819705 5.865328 4.555987 5.208995 5.171215 2.772101 2.415806 2.416032 5.362037 1.394723 1.394913 4.891209 6.405368 0.000000 1.728675 2.739208 4.977249 4.441963 3.658932 5.885560 4.398621 4.413807 5.018477 2.415972 5.050733 5.586706 1.394916 2.789926 5.601207 0.000000 4.026547 2.680363 5.936933 5.100581 3.658465 6.103880 5.465112 5.154600 6.508961 2.415882 5.992568 7.190651 2.789809 1.394821 6.962542 2.416151 0.000000 2.739104 1.728679 5.949325 5.300529 4.150941 6.566062 5.407803 5.198149 6.213459 2.789635 5.852105 6.769866 2.416102 2.415951 6.606874 1.395089 1.394806 0.000000 7.949224 9.524924 3.625169 2.652231 3.830672 1.418525 3.153552 3.852168 3.679937 5.108361 4.842276 4.706531 5.631787 6.161636 5.206105 7.015089 7.447054 7.815517 0.000000 5.519605 6.449805 4.808107 2.899277 2.603686 3.212398 2.161913 1.084954 3.405437 2.946571 2.142700 3.874337 3.408638 3.672114 3.392208 4.399790 4.606779 4.915226 4.022851 0.000000 5.550966 8.140380 3.122485 2.897328 4.307686 3.815177 2.161233 3.404909 1.084713 4.829649 3.874407 2.143420 4.327053 6.213578 3.392857 5.422605 7.020605 6.684965 3.733864 4.312219 0.000000 6.025551 7.235416 6.630015 4.898269 4.936245 5.268430 3.386593 2.154099 3.875883 4.964817 1.086084 3.400157 4.879426 5.618652 2.153960 5.466997 6.135712 6.066872 5.611326 2.464390 4.960465 0.000000 6.064321 8.779768 5.537230 4.898002 6.010849 5.652557 3.386710 3.875761 2.154227 6.268853 3.400102 1.086100 5.564364 7.528339 2.154075 6.324781 8.106508 7.575035 5.403678 4.960404 2.465712 4.296976 0.000000 2.769319 4.868353 3.167568 2.681889 2.663810 4.275235 2.610772 3.181351 3.080397 2.173245 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4.681588 3.228498 6.135132 5.112483 5.179488 6.737660 6.306819 8.764650 0.000000 7.991929 9.623817 4.338743 3.075077 4.197173 2.061382 2.942764 3.396437 3.383847 5.365343 4.152857 4.142687 5.798969 6.417230 4.478742 7.131994 7.643061 7.953587 1.092823 3.672556 3.663109 4.866541 4.853080 5.354273 6.456750 5.357877 8.492185 1.788540 0.000000 8.933991 10.332083 4.365701 3.540122 4.507246 2.047326 4.202583 4.772282 4.767909 5.844770 5.754895 5.751395 6.521060 6.765644 6.186316 7.905866 8.108678 8.609048 1.092863 4.788742 4.791291 6.429343 6.425630 6.180866 6.598841 7.108066 8.876620 1.777694 1.777074 0.000000 0.4157099 0.1721987 0.1510298 -18.79014 -9.99362 -9.97826 -9.97201 -9.95549 -9.94269 -9.93664 -9.93601 -9.93329 -9.93202 -9.93155 -9.93047 -9.92645 -9.92315 -9.19854 -9.19485 -7.65628 -7.02421 -7.02046 -7.01040 -7.00961 -7.00667 -7.00600 -6.47811 -5.68141 -5.66926 -5.66839 -4.69512 -4.69407 -4.69130 -1.03222 -0.98238 -0.85847 -0.82308 -0.80674 -0.78627 -0.74620 -0.71360 -0.70788 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97459 1.00953 1.09162 0.91971 1.80374 1.79095 1.79391 0.22676 0.22801 0.22785 0.94158 0.77632 0.81332 0.93569 0.70410 0.76618 0.74382 1.22404 0.97444 1.00984 1.08986 0.91868 1.78581 1.79974 1.80316 0.22826 0.22733 0.22716 0.71324 0.88792 0.93036 0.58469 0.87588 0.94901 0.74109 1.22729 0.97801 1.00933 1.07413 0.91272 1.80370 1.80218 1.78995 0.21072 0.21088 0.21223 0.75687 0.73989 0.59653 0.85290 0.80612 0.40482 0.74222 1.22732 0.95403 1.02564 0.99590 0.53731 1.82852 1.83297 1.83239 0.16634 0.16401 0.16254 0.53544 0.61111 0.62613 0.42576 0.38590 0.33163 1.13208 0.85962 0.91450 0.93991 1.02123 1.25165 1.24809 0.23848 0.45602 0.43492 1.13220 0.85958 0.92394 0.92556 0.99022 1.25504 1.23953 0.19591 0.46864 0.44412 1.17423 0.81391 0.73655 0.55185 0.84823 0.90077 0.92817 0.24468 -0.04440 -0.11848 1.17434 0.81397 0.75631 0.52447 0.79427 0.92925 0.91309 0.19234 0.04243 0.11566 1.17436 0.81398 0.75474 0.53122 0.78548 0.91304 0.93290 0.18848 0.03174 0.22556 1.17436 0.81405 0.77728 0.21518 0.79409 0.86941 0.90729 -0.08481 0.02893 0.03208 1.17438 0.81409 0.75667 0.51660 0.78754 0.91078 0.92664 0.18327 0.00291 0.15093 1.17438 0.81410 0.75784 0.50987 0.79316 0.91748 0.91398 0.21813 0.05117 0.06080 1.17426 0.81400 0.75062 0.47808 0.92133 0.86978 0.87599 0.07787 0.10757 0.20626 1.17430 0.81410 0.75014 0.53404 0.89739 0.88701 0.86508 0.05988 0.21039 0.21051 1.17440 0.81410 0.75953 0.52792 0.77780 0.93878 0.90087 0.18541 0.14467 0.00379 1.17433 0.81388 0.74180 0.66311 0.94547 0.82595 0.83540 -0.00829 0.07508 0.06332 1.17435 0.81407 0.75470 0.50061 0.93194 0.84965 0.84950 0.10201 0.04912 0.13058 1.17430 0.81393 0.74160 0.65386 0.81442 0.89276 0.90914 -0.06085 0.11488 0.12284 1.17428 0.81443 0.74907 0.65178 0.69729 0.98475 0.98499 0.04261 0.20883 0.18826 0.51803 0.19551 0.51576 0.19717 0.51869 0.23393 0.51860 0.23619 0.51348 0.18423 0.51311 0.21656 0.51874 0.23604 0.51363 0.22278 0.51627 0.25201 0.51784 0.25127 0.51486 0.23325 3.6035 -3.0896 3.1902 5.7191 -129.9865 -139.8957 -139.2633 -11.4176 -4.4128 4.5008 6.3953 -3.5138 -2.8814 -11.4176 -4.4128 4.5008 158.2966 -73.9528 114.9738 44.0815 19.6332 44.1428 21.1846 -25.2635 49.3199 -0.4565 -6063.8996 -2275.9463 -1203.4605 -273.1908 -70.1775 -419.1510 64.8206 16.6073 71.1313 -1316.9732 -1215.8959 -574.7316 79.6990 2.3538 -156.5187 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 0 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,8,9,14,17,13,10,7,18,16,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s10;s10;s11s12;s1s13;s14;s2s16s17;s6;s8;s9;s11;s12;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294921 0.000000 5.588936 7.312585 0.000000 5.772532 7.273566 2.060673 0.000000 5.246415 6.032270 3.260434 1.793919 0.000000 7.415105 8.572486 3.262534 1.729371 2.599823 0.000000 5.886138 7.864394 3.360300 1.840896 2.876766 2.751916 0.000000 6.603582 8.311629 4.656690 2.819012 3.271750 3.128842 1.415933 0.000000 5.760833 8.235343 3.572647 2.816740 4.023112 3.919906 1.412955 2.466272 0.000000 4.089502 4.629468 3.687547 2.836602 1.406239 3.963404 3.734911 4.204651 4.602407 0.000000 7.145036 9.076228 5.795121 4.131796 4.594657 4.456794 2.435934 1.411306 2.835030 5.358314 0.000000 6.377687 9.006024 4.972542 4.132050 5.154938 5.042955 2.436344 2.837489 1.412520 5.674578 2.453451 0.000000 2.768274 4.130605 3.690414 3.279073 2.479896 4.780281 3.776841 4.452084 4.227270 1.414382 5.384731 5.201385 0.000000 4.629739 4.101499 4.804781 4.049322 2.395787 4.854520 5.058647 5.346041 6.002101 1.414355 6.491427 7.039049 2.456835 0.000000 7.041137 9.400138 5.925031 4.650457 5.387516 5.260298 2.809576 2.450494 2.448975 5.995925 1.415487 1.414109 5.709421 7.252081 0.000000 1.811108 2.817550 4.811734 4.669680 3.744839 6.151147 5.123266 5.733545 5.428657 2.433915 6.537556 6.272860 1.409102 2.818937 6.779433 0.000000 4.121157 2.781469 5.711406 5.238662 3.693259 6.210997 6.123562 6.446060 6.892383 2.439463 7.466562 7.852995 2.829518 1.408102 8.110274 2.438982 0.000000 2.812918 1.810414 5.717977 5.496297 4.223065 6.766693 6.156667 6.617366 6.656104 2.819314 7.493572 7.527184 2.451624 2.445805 7.909671 1.410263 1.411718 0.000000 8.130404 8.895755 3.646493 2.753859 3.240109 1.481942 4.168502 4.577590 5.266152 4.468232 5.918649 6.465264 5.470123 5.044982 6.740695 6.732584 6.398329 7.137596 0.000000 6.998392 8.286797 4.970643 2.943436 2.971449 2.827956 2.182331 1.094168 3.454221 4.039621 2.183779 3.931612 4.612260 4.972676 3.446655 5.883315 6.166262 6.561839 4.138687 0.000000 5.533520 8.152426 2.987706 2.934687 4.298607 4.217939 2.177460 3.454135 1.096362 4.741996 3.931276 2.189010 4.222673 6.151959 3.448818 5.349673 6.965590 6.631083 5.387260 4.351408 0.000000 7.891127 9.609211 6.778164 4.992008 5.228743 5.091368 3.429958 2.173022 3.930007 5.995677 1.094980 3.445297 6.133147 6.988285 2.181151 7.224284 7.954404 8.066210 6.494474 2.513558 5.026252 0.000000 6.623285 9.490975 5.497177 4.990941 6.083768 5.981460 3.429523 3.932357 2.174217 6.490241 3.446048 1.094869 5.845123 7.871490 2.180823 6.794899 8.588186 8.120952 7.359123 5.026479 2.519724 4.350525 0.000000 2.871002 4.984160 3.264279 2.950582 2.764065 4.609163 3.110199 3.978395 3.282544 2.192921 4.800779 4.245267 1.092950 3.454811 4.912948 2.166612 3.922341 3.435243 5.492255 4.384897 3.211971 5.666091 4.815321 0.000000 5.722575 4.964294 5.213518 4.292857 2.591870 4.704982 5.425986 5.570192 6.530824 2.170501 6.782343 7.587554 3.440668 1.093132 7.696561 3.911960 2.182899 3.442434 4.675110 5.002276 6.745787 7.185671 8.493164 4.352172 0.000000 7.724245 10.146884 6.976440 5.745953 6.433470 6.307769 3.905075 3.441202 3.440393 6.985705 2.179092 2.178007 6.634383 8.209088 1.095500 7.610041 9.003715 8.743034 7.788445 4.350990 4.354625 2.510360 2.510716 5.835056 8.667372 0.000000 4.981279 2.891220 6.655537 6.184571 4.569702 7.003432 7.129278 7.369844 7.955411 3.434531 8.393439 8.909195 3.923094 2.175894 9.107181 3.426758 1.093619 2.168510 7.043027 6.991100 8.043557 8.806836 9.662798 5.015858 2.524197 9.986222 0.000000 7.881533 8.254418 4.010815 3.071451 2.918428 2.132727 4.597117 4.908912 5.790236 4.002315 6.295596 7.002782 5.183558 4.301211 7.216834 6.334642 5.645108 6.537662 1.103604 4.323265 5.938319 6.806457 7.935898 5.424526 3.776886 8.272204 6.180704 0.000000 8.128129 9.015562 3.148773 2.945301 3.718423 2.136836 4.512321 5.196986 5.392611 4.782183 6.520998 6.679289 5.625220 5.411868 7.163482 6.842211 6.674299 7.305503 1.105275 4.940719 5.290783 7.214162 7.464702 5.581254 5.156784 8.226050 7.343924 1.812676 0.000000 9.167581 9.908281 4.617073 3.644468 4.155124 2.055703 4.783798 4.985814 5.891394 5.446002 6.229737 6.974168 6.481178 5.966546 7.119145 7.762455 7.344395 8.145501 1.099812 4.461657 6.100239 6.687508 7.882013 6.475716 5.488852 8.112009 7.936337 1.811661 1.810922 0.000000 0.3716209 0.1525701 0.1310079 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= 234 234 236 236 236 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 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= 11628 NPrTT= 56373 LenC2= 9730 LenP2D= 29268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.82D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2310.23172479443 -2310.30937540567 -0.077650611247 -2310.57011966540 -0.260744259729 -2310.57724387125 -0.007124205850 -2310.62132560431 -0.044081733061 -2310.62273449431 -0.001408890001 -2310.62294366447 -0.000209170153 -2310.62300397663 -0.000060312167 -2310.62300747268 -0.000003496047 -2310.62320925382 -0.000201781138 -2310.62320970426 -0.000000450442 -2310.62320953930 0.000000164962 -2310.62320985845 -0.000000319147 -2310.62320986845 -0.000000010001 -2310.62320986973 -0.000000001286 -2310.62320986983 -0.000000000099 -2310.62320986978 0.000000000055 -2310.62320986982 -0.000000000045 -2310.62320987 18 2.304484021106e+03 -9.410733400091e+03 2.820853641019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454275545. IVT= 201610 IEndB= 201610 NGot= 2818572288 MDV= 2371649684 LenX= 2371649684 LenY= 2371589707 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41773667e+00 -1.21553370e+00 1.25512370e+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 17 17 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005975867 -0.029170807 -0.024297192 -0.035931614 -0.018809216 -0.002964975 0.000341978 0.006038490 -0.047293450 0.014316932 -0.013545790 -0.024858770 -0.018783342 0.031102691 0.045418133 0.000861260 0.036729703 0.040570224 -0.003033114 -0.003445937 -0.010068856 -0.003802966 -0.002314621 0.019856947 0.008910548 -0.007420176 -0.012461085 -0.011784993 -0.010589974 -0.007049099 -0.002413721 -0.002548503 0.010729023 0.006183056 -0.007612037 -0.007442507 -0.003110248 -0.006289714 -0.007753289 0.000865799 0.012259274 0.010777739 0.002552509 -0.012070179 0.002142359 0.006107070 0.016901776 0.013495677 0.003554760 0.006434809 0.004740081 0.011186975 0.008387330 0.003476302 0.020658195 -0.002124522 -0.000300020 -0.003813086 0.005483029 0.002855340 -0.000638971 0.005202124 -0.007016731 -0.001944320 -0.001803688 0.005488070 0.002807566 -0.003449493 -0.004206125 0.004197242 -0.001372317 -0.003890935 0.002700321 0.004064626 0.002061986 0.000971451 -0.006180164 0.001391775 -0.004595612 -0.000435771 0.001267371 0.004870557 -0.000453866 -0.009925601 0.005093203 -0.008103336 0.003159931 -0.000351567 0.005136263 0.002097678 0.047293450 0.013554309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2310.67044005671 -2310.67044073444 -0.000000677727 -2310.67043015059 0.000010583855 -2310.67042989965 0.000000250934 -2310.67043040904 -0.000000509385 -2310.67043081085 -0.000000401815 -2310.67043093350 -0.000000122653 -2310.67043093493 -0.000000001422 -2310.67043093504 -0.000000000117 -2310.67043093496 0.000000000080 -2310.67043093503 -0.000000000072 -2310.67043094 11 2.302706783634e+03 -9.233805279227e+03 2.733865248361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454275545. IVT= 201610 IEndB= 201610 NGot= 2818572288 MDV= 2371649684 LenX= 2371649684 LenY= 2371589707 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712278 -100.711171 -88.069753 -76.498218 -18.811878 -18.807235 -9.990869 -9.985092 -9.979601 -9.957779 -9.953063 -9.938852 -9.938750 -9.935615 -9.935560 -9.933754 -9.933610 -9.933512 -9.927991 -9.191218 -9.190096 -7.670422 -7.017364 -7.016237 -7.003166 -7.002555 -7.001998 -7.001489 -6.469312 -5.696533 -5.683532 -5.682622 -4.686460 -4.686027 -4.683307 -0.980322 -0.949078 -0.835724 -0.808044 -0.782347 -0.769343 -0.730832 -0.704418 -0.693987 -0.686685 -0.667386 -0.643658 -0.592135 -0.578008 -0.573914 -0.559803 -0.530321 -0.499758 -0.477882 -0.465710 -0.446438 -0.444443 -0.432831 -0.417848 -0.416883 -0.413214 -0.404810 -0.401902 -0.399609 -0.392129 -0.375350 -0.364569 -0.355279 -0.353555 -0.346217 -0.332052 -0.329355 -0.309839 -0.302428 -0.301784 -0.284458 -0.275695 -0.268467 -0.266042 -0.257993 -0.253811 -0.239239 -0.223819 -0.221590 -0.212714 -0.091946 -0.074308 -0.064844 -0.060708 -0.047049 -0.045789 -0.017982 -0.010733 0.012534 0.035887 0.070724 0.075640 0.081165 0.096770 0.102960 0.110052 0.114543 0.122787 0.124279 0.137831 0.141235 0.146309 0.151659 0.167611 0.170666 0.180472 0.196070 0.201025 0.214600 0.225983 0.228413 0.234734 0.245279 0.252727 0.255587 0.265960 0.280738 0.298018 0.300616 0.311501 0.314167 0.319465 0.323626 0.327412 0.333108 0.340092 0.340499 0.351648 0.357082 0.361275 0.370824 0.377436 0.380899 0.384154 0.387081 0.389269 0.395891 0.405848 0.407178 0.423280 0.430576 0.435887 0.446576 0.454936 0.464495 0.480582 0.491499 0.506791 0.508372 0.515404 0.530916 0.565901 0.574669 0.585872 0.591271 0.600927 0.605737 0.611399 0.624796 0.634576 0.637992 0.651700 0.659385 0.672724 0.681106 0.712056 0.718459 0.723870 0.731383 0.745777 0.761329 0.770029 0.817912 0.827536 0.847725 0.865872 0.888502 0.891970 0.896207 0.910878 0.934969 0.937283 0.961475 0.970709 0.977391 1.011754 1.014878 1.033593 1.059487 1.071434 1.091672 1.097717 1.115703 1.148380 1.157698 1.173673 1.202884 1.241045 1.280376 1.348501 1.412079 1.471643 1.564133 1.749042 4.649856 4.691272 4.776916 5.132673 5.155707 5.220016 5.850344 5.852633 5.886890 5.891885 5.914499 5.952019 6.333934 7.306888 8.733592 8.903480 22.222039 22.290425 22.486530 22.492189 22.514598 22.529481 22.550969 22.611373 22.613848 22.649084 22.663010 22.745335 22.757035 41.452421 41.547407 166.714314 191.500979 217.627721 217.816433 137.016861 137.016882 121.096256 106.132510 29.116440 29.117820 15.957640 15.956002 15.956007 15.959192 15.953939 15.954611 15.955138 15.955152 15.956108 15.953650 15.955746 15.955942 15.954660 21.398218 21.398228 18.392849 20.478676 20.478719 20.497779 20.498114 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00995 1.09248 0.92364 1.80217 1.79095 1.79421 0.22712 0.22838 0.22822 0.91865 0.77177 0.81220 0.92507 0.74101 0.80631 0.74384 1.22401 0.97474 1.01008 1.09188 0.92157 1.78182 1.80319 1.80236 0.22892 0.22731 0.22751 0.65744 0.92871 0.91670 0.55939 0.95890 0.95258 0.74114 1.22722 0.97895 1.00876 1.08325 0.91231 1.80372 1.80441 1.78496 0.21101 0.21081 0.21376 0.75202 0.76295 0.51840 0.88837 0.89078 0.38787 0.74233 1.22716 0.95617 1.02431 1.01344 0.56055 1.82608 1.83155 1.82999 0.16711 0.16473 0.16337 0.49927 0.58374 0.58570 0.40980 0.42813 0.36568 1.13239 0.85934 0.93788 0.94778 0.97114 1.28389 1.15521 0.25263 0.50610 0.45088 1.13247 0.85932 0.94433 0.95329 1.17920 0.99976 1.20791 0.45888 0.26107 0.47089 1.17436 0.81402 0.74107 0.57770 0.82280 0.86107 0.93033 0.23876 -0.03298 -0.13613 1.17441 0.81403 0.75879 0.54897 0.74881 0.93210 0.92193 0.19633 0.07275 0.08848 1.17442 0.81403 0.75648 0.54965 0.74669 0.90289 0.95248 0.21489 0.00034 0.21171 1.17446 0.81408 0.77662 0.28351 0.76317 0.89765 0.86687 -0.07607 -0.02168 0.09266 1.17442 0.81414 0.75715 0.52271 0.75802 0.90191 0.94301 0.23003 -0.02609 0.13633 1.17442 0.81414 0.75790 0.51898 0.75839 0.91612 0.92883 0.22731 0.06936 0.04044 1.17431 0.81406 0.75083 0.50663 0.90842 0.87602 0.85351 0.05281 0.16828 0.18776 1.17436 0.81413 0.75258 0.54140 0.90364 0.87282 0.84911 0.06929 0.18837 0.21842 1.17445 0.81415 0.76005 0.53342 0.74370 0.93540 0.91365 0.23042 0.13531 -0.02323 1.17446 0.81393 0.74276 0.67356 0.92746 0.80588 0.81196 -0.05607 0.03100 0.11593 1.17439 0.81412 0.75578 0.50743 0.93049 0.85969 0.82326 0.05381 0.11015 0.13407 1.17442 0.81399 0.73984 0.67581 0.76631 0.90490 0.88339 -0.05577 0.07996 0.14490 1.17438 0.81438 0.75080 0.67141 0.97999 0.66116 0.98173 0.19889 0.04651 0.19281 0.51191 0.21101 0.50874 0.20899 0.51429 0.24588 0.51415 0.24515 0.50775 0.20908 0.51009 0.23086 0.51454 0.24677 0.51035 0.22964 0.51123 0.24807 0.50821 0.24950 0.51153 0.24439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl S P O O C C C C C C C C C C C C C H H H H H H H H H H H -0.014786 -0.010956 -0.180699 0.620877 -0.497241 -0.467125 0.008978 -0.256612 -0.323565 0.428724 -0.211629 -0.205888 -0.292638 -0.384116 -0.217314 -0.040869 -0.163201 -0.127749 -0.472068 0.277087 0.282278 0.239829 0.240696 0.283168 0.259054 0.238689 0.260015 0.240695 0.242291 0.244076 0.00000 1.25387849e+00 -1.90175337e-01 1.30600705e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1870 -0.4834 3.3195 4.6271 -147.4970 -118.0256 -140.2614 -8.1680 -1.2068 5.0985 -12.2357 17.2357 -5.0000 -8.1680 -1.2068 5.0985 101.9657 -9.8464 145.4415 77.0187 16.7102 69.5740 33.2319 -19.6286 61.8860 -6.0622 -7328.3112 -2351.5525 -1325.7229 374.4550 -434.0149 271.7129 55.1704 -338.3717 12.1654 -1410.4225 -1390.8998 -621.9023 39.5345 -112.8715 63.3584 0 -2310.6704309 4.188E-9 1.155E-4 -9.0969376,12.8143496,-3.717412,-6.0727434,-0.8972128,3.790596 C01[X(C13H11Cl2O2P1S1)] 1.2538785 -0.1901753 1.306007 @ -0.000041948 -0.000140395 -0.000094343 -0.000206017 0.000003509 -0.000057130 0.000000781 0.000024943 -0.000074054 0.000419542 0.000411404 0.000049836 -0.000222338 0.000064497 0.000069810 -0.000361597 0.000072423 -0.000078835 0.000052813 -0.000071761 0.000223147 0.000097591 -0.000051955 -0.000001990 -0.000098490 0.000000462 -0.000071763 0.000256067 0.000101678 -0.000053655 0.000004532 -0.000016618 -0.000054684 0.000004506 -0.000014287 -0.000019747 -0.000180770 -0.000175622 -0.000112417 0.000108085 0.000094236 0.000113449 0.000027637 -0.000005035 0.000036717 0.000141872 0.000096334 0.000105417 0.000071079 -0.000112290 -0.000036068 0.000140776 0.000023531 0.000139271 0.000015629 -0.000367296 -0.000066408 -0.000015323 0.000021222 -0.000009273 0.000054363 0.000054651 -0.000022513 0.000009521 0.000008202 0.000007882 -0.000002156 -0.000005651 -0.000021278 -0.000159505 0.000002211 0.000035424 0.000008404 -0.000001202 -0.000022638 -0.000004213 -0.000004394 0.000005090 -0.000021806 0.000004848 0.000005990 -0.000033271 0.000015669 0.000082829 -0.000050287 -0.000030794 -0.000052234 -0.000015479 -0.000002522 -0.000025832 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,8,9,14,17,13,10,7,18,16,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s10;s10;s11s12;s1s13;s14;s2s16s17;s6;s8;s9;s11;s12;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000155646 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11Cl2O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.08266099999986 0 1 AuxInfo=1/0/N:19,15,11,12,8,9,14,17,13,10,7,18,16,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s10;s10;s11s12;s1s13;s14;s2s16s17;s6;s8;s9;s11;s12;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5646.inp" -scrdir="/scratch/" chk=000155646-Freq.chk nprocshared=12 mem=21GB #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 000155646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 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 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| 0.000884 0.000186 0.101795 0.030978 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.328841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1886.5628269254 244 548 244 85 85 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 0 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,8,9,14,17,13,10,7,18,16,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s10;s10;s11s12;s1s13;s14;s2s16s17;s6;s8;s9;s11;s12;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294921 0.000000 5.588935 7.312584 0.000000 5.772531 7.273566 2.060673 0.000000 5.246415 6.032270 3.260434 1.793919 0.000000 7.415105 8.572486 3.262534 1.729371 2.599822 0.000000 5.886137 7.864394 3.360299 1.840896 2.876766 2.751916 0.000000 6.603581 8.311628 4.656690 2.819013 3.271749 3.128842 1.415934 0.000000 5.760833 8.235342 3.572647 2.816740 4.023111 3.919905 1.412954 2.466272 0.000000 4.089501 4.629467 3.687547 2.836603 1.406240 3.963404 3.734911 4.204651 4.602407 0.000000 7.145036 9.076228 5.795121 4.131796 4.594657 4.456795 2.435934 1.411306 2.835031 5.358314 0.000000 6.377687 9.006024 4.972542 4.132050 5.154937 5.042955 2.436344 2.837489 1.412519 5.674578 2.453452 0.000000 2.768274 4.130604 3.690413 3.279073 2.479896 4.780281 3.776841 4.452083 4.227269 1.414382 5.384731 5.201385 0.000000 4.629739 4.101499 4.804781 4.049322 2.395787 4.854520 5.058647 5.346041 6.002100 1.414355 6.491427 7.039048 2.456835 0.000000 7.041137 9.400138 5.925032 4.650458 5.387516 5.260299 2.809576 2.450494 2.448976 5.995926 1.415488 1.414110 5.709421 7.252081 0.000000 1.811108 2.817549 4.811734 4.669680 3.744840 6.151147 5.123266 5.733545 5.428658 2.433916 6.537556 6.272860 1.409102 2.818938 6.779433 0.000000 4.121157 2.781469 5.711406 5.238662 3.693260 6.210997 6.123562 6.446059 6.892383 2.439463 7.466562 7.852995 2.829518 1.408102 8.110275 2.438982 0.000000 2.812917 1.810413 5.717977 5.496297 4.223065 6.766693 6.156667 6.617366 6.656104 2.819314 7.493572 7.527185 2.451624 2.445805 7.909672 1.410263 1.411718 0.000000 8.130404 8.895755 3.646493 2.753859 3.240109 1.481942 4.168503 4.577590 5.266152 4.468233 5.918649 6.465264 5.470124 5.044982 6.740696 6.732584 6.398330 7.137596 0.000000 6.998391 8.286796 4.970642 2.943436 2.971448 2.827956 2.182331 1.094168 3.454220 4.039621 2.183779 3.931612 4.612260 4.972675 3.446656 5.883315 6.166261 6.561839 4.138687 0.000000 5.533520 8.152425 2.987707 2.934688 4.298607 4.217939 2.177460 3.454136 1.096363 4.741996 3.931277 2.189010 4.222673 6.151959 3.448818 5.349673 6.965590 6.631084 5.387260 4.351408 0.000000 7.891127 9.609211 6.778164 4.992008 5.228742 5.091367 3.429958 2.173021 3.930007 5.995677 1.094979 3.445297 6.133147 6.988284 2.181151 7.224284 7.954404 8.066211 6.494473 2.513559 5.026252 0.000000 6.623285 9.490975 5.497177 4.990942 6.083767 5.981460 3.429523 3.932358 2.174218 6.490242 3.446048 1.094870 5.845123 7.871490 2.180823 6.794900 8.588186 8.120952 7.359124 5.026480 2.519724 4.350525 0.000000 2.871002 4.984160 3.264279 2.950582 2.764065 4.609162 3.110198 3.978395 3.282543 2.192922 4.800779 4.245266 1.092950 3.454812 4.912948 2.166613 3.922341 3.435244 5.492256 4.384896 3.211970 5.666091 4.815320 0.000000 5.722574 4.964294 5.213517 4.292857 2.591870 4.704982 5.425986 5.570192 6.530823 2.170501 6.782344 7.587554 3.440668 1.093133 7.696561 3.911960 2.182899 3.442434 4.675110 5.002275 6.745787 7.185671 8.493165 4.352173 0.000000 7.724245 10.146884 6.976440 5.745953 6.433470 6.307769 3.905075 3.441202 3.440393 6.985705 2.179092 2.178008 6.634383 8.209087 1.095500 7.610042 9.003714 8.743035 7.788445 4.350990 4.354625 2.510359 2.510716 5.835056 8.667372 0.000000 4.981279 2.891219 6.655537 6.184571 4.569703 7.003432 7.129278 7.369844 7.955411 3.434530 8.393439 8.909195 3.923094 2.175894 9.107182 3.426758 1.093619 2.168510 7.043028 6.991099 8.043557 8.806836 9.662798 5.015858 2.524197 9.986222 0.000000 7.881533 8.254418 4.010815 3.071451 2.918428 2.132727 4.597116 4.908912 5.790236 4.002315 6.295596 7.002781 5.183558 4.301212 7.216834 6.334643 5.645108 6.537663 1.103604 4.323264 5.938319 6.806456 7.935898 5.424526 3.776886 8.272203 6.180704 0.000000 8.128129 9.015562 3.148774 2.945300 3.718423 2.136835 4.512321 5.196987 5.392610 4.782184 6.520998 6.679289 5.625220 5.411868 7.163482 6.842212 6.674299 7.305504 1.105275 4.940718 5.290783 7.214162 7.464703 5.581254 5.156784 8.226050 7.343924 1.812676 0.000000 9.167581 9.908281 4.617074 3.644468 4.155124 2.055704 4.783798 4.985815 5.891394 5.446003 6.229737 6.974168 6.481178 5.966547 7.119146 7.762456 7.344395 8.145502 1.099812 4.461658 6.100239 6.687508 7.882013 6.475716 5.488852 8.112009 7.936338 1.811661 1.810922 0.000000 C13H11Cl2O2PS 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 0 322.08266099999986 AuxInfo=1/0/N:19,15,11,12,8,9,14,17,13,10,7,18,16,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.4,19.1/rA:30ClClS1P4OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s7;s5;s8;s9;s10;s10;s11s12;s1s13;s14;s2s16s17;s6;s8;s9;s11;s12;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716209 0.1525701 0.1310079 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= 11628 NPrTT= 56373 LenC2= 9730 LenP2D= 29268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.82D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 236 236 236 236 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2310.28979219024 -2310.30544647593 -0.015654285694 -2310.59544867881 -0.290002202882 -2310.58931465210 0.006134026708 -2310.65326471472 -0.063950062616 -2310.66888085955 -0.015616144831 -2310.66995730801 -0.001076448461 -2310.67007511905 -0.000117811036 -2310.67008987594 -0.000014756890 -2310.67009156404 -0.000001688106 -2310.67044899455 -0.000357430501 -2310.67044980843 -0.000000813889 -2310.67044947661 0.000000331826 -2310.67044998231 -0.000000505705 -2310.67044999864 -0.000000016325 -2310.67044999989 -0.000000001250 -2310.67045000006 -0.000000000169 -2310.67045000003 0.000000000024 -2310.67045000006 -0.000000000029 -2310.67045000 19 2.302706493545e+03 -9.233804835483e+03 2.733865065013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275941. IVT= 202006 IEndB= 202006 NGot= 2818572288 MDV= 2371649288 LenX= 2371649288 LenY= 2371589311 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= 29890 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083120. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.45D-14 1.08D-09 XBig12= 4.24D+02 8.60D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.45D-14 1.08D-09 XBig12= 1.34D+02 1.75D+00. 90 vectors produced by pass 2 Test12= 1.45D-14 1.08D-09 XBig12= 7.36D-01 1.26D-01. 90 vectors produced by pass 3 Test12= 1.45D-14 1.08D-09 XBig12= 9.58D-04 2.95D-03. 77 vectors produced by pass 4 Test12= 1.45D-14 1.08D-09 XBig12= 2.38D-07 4.69D-05. 16 vectors produced by pass 5 Test12= 1.45D-14 1.08D-09 XBig12= 3.60D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.08D-09 XBig12= 6.41D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.252 8.125 211.302 -9.541 15.571 177.526 377.703 7.533 386.712 -44.555 61.312 420.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2098S 2017-08-31T18:21:33.000+02:00 -100.71228 -100.71118 -88.06976 -76.49823 -18.81189 -18.80723 -9.99086 -9.98509 -9.97960 -9.95778 -9.95308 -9.93886 -9.93875 -9.93561 -9.93556 -9.93375 -9.93361 -9.93351 -9.92799 -9.19122 -9.19010 -7.67043 -7.01737 -7.01624 -7.00317 -7.00255 -7.00200 -7.00149 -6.46932 -5.69654 -5.68354 -5.68263 -4.68647 -4.68603 -4.68332 -0.98032 -0.94907 -0.83572 -0.80804 -0.78235 -0.76934 -0.73083 -0.70442 -0.69399 -0.68669 -0.66739 -0.64366 -0.59214 -0.57801 -0.57391 -0.55980 -0.53032 -0.49976 -0.47788 -0.46571 -0.44644 -0.44444 -0.43283 -0.41785 -0.41688 -0.41321 -0.40481 -0.40190 -0.39961 -0.39212 -0.37535 -0.36457 -0.35528 -0.35355 -0.34621 -0.33205 -0.32935 -0.30985 -0.30243 -0.30178 -0.28446 -0.27570 -0.26847 -0.26604 -0.25799 -0.25381 -0.23924 -0.22380 -0.22163 -0.21271 -0.09195 -0.07431 -0.06484 -0.06071 -0.04704 -0.04579 -0.01799 -0.01073 0.01253 0.03589 0.07072 0.07564 0.08117 0.09677 0.10300 0.11005 0.11454 0.12278 0.12428 0.13785 0.14124 0.14631 0.15166 0.16760 0.17064 0.18051 0.19607 0.20102 0.21460 0.22597 0.22841 0.23474 0.24527 0.25272 0.25564 0.26600 0.28077 0.29806 0.30062 0.31149 0.31415 0.31946 0.32368 0.32744 0.33309 0.34014 0.34052 0.35168 0.35709 0.36130 0.37084 0.37747 0.38094 0.38420 0.38711 0.38928 0.39587 0.40590 0.40725 0.42328 0.43059 0.43590 0.44655 0.45494 0.46436 0.48057 0.49150 0.50677 0.50835 0.51538 0.53091 0.56591 0.57467 0.58586 0.59125 0.60090 0.60573 0.61135 0.62480 0.63459 0.63799 0.65167 0.65938 0.67271 0.68111 0.71204 0.71846 0.72384 0.73138 0.74578 0.76129 0.77005 0.81783 0.82751 0.84767 0.86588 0.88849 0.89194 0.89621 0.91086 0.93497 0.93729 0.96147 0.97074 0.97741 1.01180 1.01488 1.03359 1.05947 1.07142 1.09166 1.09770 1.11569 1.14838 1.15770 1.17365 1.20288 1.24105 1.28043 1.34851 1.41211 1.47166 1.56415 1.74910 4.64985 4.69124 4.77692 5.13264 5.15570 5.22002 5.85031 5.85263 5.88689 5.89188 5.91449 5.95198 6.33392 7.30687 8.73357 8.90345 22.22204 22.29042 22.48653 22.49219 22.51459 22.52948 22.55097 22.61137 22.61385 22.64908 22.66302 22.74533 22.75704 41.45242 41.54740 166.71430 191.50097 217.62772 217.81643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl S P O O C C C C C C C C C C C C C H H H H H H H H H H H -0.014785 -0.010990 -0.180583 0.620290 -0.497340 -0.467067 0.009009 -0.256624 -0.323479 0.429433 -0.211587 -0.205888 -0.293070 -0.384017 -0.217311 -0.040908 -0.163223 -0.127672 -0.472156 0.277125 0.282244 0.239812 0.240701 0.283222 0.259060 0.238682 0.260022 0.240701 0.242306 0.244092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S P O O C C C C C C C C C C C C C -0.014785 -0.010990 -0.180583 0.620290 -0.497340 -0.467067 0.009009 0.020501 -0.041235 0.429433 0.028225 0.034814 -0.009849 -0.124957 0.021371 -0.040908 0.096798 -0.127672 0.254943 0.00000 1.42443502e+00 -7.82871658e-02 -1.13021769e+00 2.34251662e+02 8.12483772e+00 2.11301938e+02 -9.54144873e+00 1.55707523e+01 1.77526346e+02 -12.4513 -6.7088 -4.7456 -0.0030 -0.0020 0.0004 6.5658 7.1659 14.3359 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 -7.6084 6.4026 13.9212 49.9862 69.5159 85.9037 94.7492 105.0806 115.3823 145.3721 163.5935 182.3048 193.2771 213.0471 231.9939 276.4573 290.1233 306.4695 326.4304 375.9573 394.0514 400.2315 434.2037 437.3974 451.1842 489.7998 539.3956 568.7996 588.5544 609.0716 646.3610 679.0383 685.2571 694.6299 706.2306 708.1656 763.0814 809.3502 842.9584 855.8684 870.1472 935.1487 943.6635 964.4665 984.3152 986.0835 996.8158 1007.1023 1020.2736 1081.6435 1091.6972 1112.4199 1113.0921 1128.4514 1131.4400 1177.4930 1191.1076 1200.0473 1251.6875 1313.9860 1353.9030 1383.3782 1387.0099 1419.3672 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