Gaussian 09 GINC-KIMIK2022 CBGUSER 000260771 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.6122999999999 0 1 AuxInfo=1/0/N:11,10,9,14,15,16,17,8,7,6,4,12,18,5,13,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13458.inp" -scrdir="/scratch/" chk=000260771.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260771 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 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 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 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 R32 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 5 13 13 5 7 10 8 7 9 11 19 9 20 21 22 23 24 25 26 27 13 14 15 16 28 17 29 18 30 18 31 1.7238 1.4107 1.3892 1.2059 1.4081 1.4006 1.4888 1.3966 1.405 1.4043 1.4942 1.0889 1.3957 1.0884 1.088 1.1056 1.0995 1.0968 1.0993 1.0977 1.1002 1.4831 1.4059 1.4038 1.3954 1.095 1.3964 1.0952 1.3982 1.0904 1.3975 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 5 7 2 2 4 7 7 9 4 4 6 5 5 9 6 6 8 4 4 4 22 22 23 6 6 6 25 25 26 13 13 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 7 10 10 4 8 8 9 11 11 6 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 15 15 3 12 12 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 119.7429 117.1337 121.2483 121.6152 121.3876 115.4203 122.9722 119.9917 119.5339 120.4738 121.1368 119.3567 119.5061 118.5958 120.0419 121.3611 120.1652 120.2215 119.6126 110.1357 111.6433 112.915 107.1445 107.2915 107.4408 111.4793 112.8457 111.0127 107.0052 107.1989 106.9955 117.832 121.6494 120.5185 122.5476 109.1747 128.277 119.9475 119.5971 120.4554 119.913 119.6804 120.4066 118.63 120.683 120.6869 118.6809 120.6384 120.6807 118.8253 118.8647 122.31 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 5 5 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 20 20 14 14 15 15 13 13 15 15 13 13 14 14 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 8 3 12 2 8 2 8 6 19 6 19 22 23 24 22 23 24 9 20 9 20 4 19 4 19 8 21 8 21 25 26 27 25 26 27 6 21 6 21 2 3 2 3 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 16 71.0534 -114.1813 -1.7497 178.5354 173.7476 -0.6155 -6.8551 178.7819 0.129 179.8761 -179.266 0.4812 -71.7792 47.1205 168.3066 107.591 -133.5093 -12.3232 -173.8215 5.7828 0.8516 -179.5441 0.098 -179.6488 179.8101 0.0633 0.1371 179.8271 -179.5722 0.1178 54.6851 175.1372 -64.7568 -125.6042 -5.1522 114.9538 -0.5918 179.7163 179.8093 0.1175 -177.3048 3.0013 2.6609 -177.033 -179.9742 0.0373 0.0597 -179.9288 179.949 -0.0782 -0.0862 179.8866 -0.006 -179.9799 179.9824 0.0086 0.0579 -179.9829 -179.9147 0.0445 179.9744 -0.0218 -0.0518 179.9521 179.9995 -0.0043 0.0404 -179.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8183 LenP2D= 26570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.48D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00652 0.00848 0.00980 0.01531 0.01578 0.01711 0.01735 0.01948 0.02005 0.02034 0.02038 0.02053 0.02077 0.02088 0.02090 0.02112 0.02116 0.02118 0.02124 0.02129 0.02134 0.02139 0.02987 0.06556 0.07176 0.07235 0.07249 0.07377 0.14824 0.15713 0.15979 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16021 0.16072 0.17964 0.22004 0.22384 0.23294 0.23456 0.24206 0.24629 0.24895 0.24957 0.25000 0.25001 0.25299 0.28011 0.28926 0.32596 0.33152 0.33408 0.33624 0.33697 0.33739 0.33916 0.33993 0.34192 0.34244 0.34362 0.34711 0.34766 0.34915 0.34988 0.35047 0.39811 0.41564 0.41739 0.41834 0.42465 0.43720 0.45051 0.45096 0.45271 0.45512 0.45966 0.46047 0.46261 0.47545 0.49610 0.91961 RFO step: Lambda=-2.23335625D-07. 1 2 3 0.00212630 0.00000254 0.00000000 0.00000209 0.00000004 0.00000004 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.43886 2.72013 2.67025 2.36317 2.67866 2.67572 2.86256 2.65534 2.68127 2.67734 2.87111 2.07431 2.66808 2.06816 2.07089 2.08941 2.08908 2.08405 2.08979 2.08508 2.09098 2.81677 2.68226 2.68198 2.66219 2.06871 2.66446 2.06516 2.66511 2.06616 2.66437 2.06623 2.08761 2.03754 2.12601 2.11963 2.10693 2.03812 2.13477 2.06414 2.10498 2.11407 2.14196 2.06353 2.07769 2.08366 2.08227 2.11726 2.10420 2.09208 2.08691 1.92960 1.94682 1.93669 1.87150 1.88764 1.88921 1.94522 1.94528 1.94108 1.88164 1.86879 1.87835 2.05858 2.13380 2.09081 2.15524 1.93576 2.19218 2.10278 2.07380 2.10660 2.09869 2.08417 2.10032 2.06929 2.11130 2.10260 2.07260 2.10986 2.10072 2.07601 2.07499 2.13219 1.25348 -1.97413 -0.00038 3.13910 3.06189 0.01117 -0.07893 -3.12965 -0.00019 -3.14075 3.14063 0.00008 -1.28268 0.79810 2.90607 1.85972 -2.34268 -0.23472 -3.06666 0.07476 -0.01257 3.12885 -0.00900 3.13155 3.13237 -0.01027 0.00766 -3.13479 -3.13371 0.00703 0.94874 3.05187 -1.13521 -2.19308 -0.08996 2.00615 0.00272 -3.13802 -3.13869 0.00375 -3.12512 0.01431 0.01562 -3.12814 3.13997 -0.00025 -0.00079 -3.14101 -3.14031 0.00108 0.00041 -3.14138 0.00041 -3.14072 3.14060 -0.00052 0.00033 -3.14142 -3.14105 0.00038 -3.14096 0.00036 0.00017 3.14149 3.14059 -0.00073 -0.00085 3.14102 0.00006 0.00010 -0.00009 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00003 0.00003 0.00017 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00004 -0.00007 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 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0.00017 -0.00049 -0.00055 -0.00049 -0.00059 -0.00065 -0.00059 -0.00014 -0.00005 -0.00002 0.00007 0.00000 -0.00002 0.00005 0.00003 -0.00006 0.00000 -0.00012 -0.00005 -0.00016 -0.00016 -0.00018 -0.00011 -0.00011 -0.00013 0.00008 0.00001 -0.00002 -0.00009 -0.00021 -0.00014 -0.00017 -0.00011 0.00003 -0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00006 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00042 0.00038 -0.00037 -0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00001 0.00007 -0.00007 0.00006 -0.00002 0.00004 0.00004 0.00006 0.00002 0.00009 0.00005 0.00009 0.00009 0.00052 0.00001 0.00009 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00004 -0.00015 0.00021 -0.00005 0.00014 -0.00034 0.00022 0.00007 -0.00005 -0.00001 0.00001 -0.00006 0.00005 -0.00011 0.00009 0.00002 -0.00004 0.00004 0.00000 -0.00020 0.00015 -0.00005 -0.00008 0.00019 -0.00001 -0.00003 -0.00014 0.00005 0.00007 0.00003 0.00003 -0.00010 0.00013 -0.00002 -0.00002 0.00025 -0.00023 0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00007 0.00004 0.00002 -0.00008 0.00005 0.00003 -0.00006 -0.00006 0.00012 -0.00170 -0.00137 0.00013 0.00046 0.00049 0.00017 0.00045 0.00013 -0.00002 0.00020 0.00002 0.00024 -0.00356 -0.00370 -0.00364 -0.00360 -0.00374 -0.00368 -0.00046 -0.00041 -0.00013 -0.00008 -0.00016 -0.00039 -0.00004 -0.00027 0.00020 0.00006 0.00008 -0.00005 -0.00110 -0.00113 -0.00115 -0.00098 -0.00101 -0.00103 -0.00006 0.00007 -0.00011 0.00003 -0.00093 -0.00059 -0.00089 -0.00055 0.00001 0.00000 -0.00004 -0.00004 0.00004 -0.00005 0.00008 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00008 -0.00007 0.00001 0.00002 0.00004 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00046 0.00046 -0.00049 -0.00007 -0.00003 0.00003 -0.00008 0.00001 0.00004 0.00011 -0.00007 0.00006 0.00002 0.00005 0.00005 0.00008 0.00002 0.00011 0.00008 0.00011 0.00012 0.00043 0.00001 0.00009 0.00002 0.00001 0.00002 0.00000 0.00003 0.00004 0.00002 0.00004 -0.00006 -0.00017 0.00020 -0.00003 0.00017 -0.00043 0.00029 0.00010 -0.00009 -0.00002 -0.00001 -0.00005 0.00006 -0.00015 0.00013 0.00002 -0.00006 0.00005 0.00000 -0.00029 0.00021 0.00002 -0.00011 0.00020 -0.00003 0.00001 -0.00013 0.00006 0.00004 0.00002 0.00000 -0.00008 -0.00001 0.00009 0.00030 -0.00002 -0.00028 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00003 -0.00010 0.00004 0.00007 -0.00014 0.00006 0.00008 -0.00010 -0.00010 0.00020 -0.00212 -0.00167 -0.00007 0.00032 0.00057 0.00014 0.00043 -0.00001 0.00002 0.00027 0.00017 0.00041 -0.00405 -0.00424 -0.00412 -0.00420 -0.00439 -0.00427 -0.00060 -0.00046 -0.00016 -0.00002 -0.00016 -0.00040 0.00001 -0.00023 0.00014 0.00007 -0.00003 -0.00010 -0.00126 -0.00129 -0.00134 -0.00109 -0.00112 -0.00117 0.00001 0.00008 -0.00013 -0.00006 -0.00114 -0.00074 -0.00106 -0.00066 0.00004 -0.00001 -0.00004 -0.00008 -0.00001 -0.00005 0.00007 0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 3.43931 2.72058 2.66975 2.36310 2.67863 2.67575 2.86249 2.65536 2.68131 2.67745 2.87104 2.07437 2.66810 2.06821 2.07094 2.08948 2.08911 2.08416 2.08986 2.08519 2.09110 2.81720 2.68227 2.68207 2.66221 2.06872 2.66447 2.06516 2.66513 2.06620 2.66439 2.06626 2.08755 2.03737 2.12622 2.11960 2.10710 2.03769 2.13506 2.06424 2.10489 2.11405 2.14195 2.06349 2.07775 2.08351 2.08239 2.11728 2.10414 2.09213 2.08691 1.92931 1.94703 1.93670 1.87138 1.88784 1.88918 1.94523 1.94515 1.94114 1.88168 1.86881 1.87835 2.05850 2.13379 2.09090 2.15553 1.93575 2.19190 2.10275 2.07377 2.10667 2.09868 2.08416 2.10034 2.06919 2.11133 2.10267 2.07246 2.10992 2.10080 2.07590 2.07489 2.13239 1.25136 -1.97580 -0.00045 3.13942 3.06246 0.01131 -0.07850 -3.12965 -0.00017 -3.14048 3.14080 0.00049 -1.28673 0.79386 2.90194 1.85553 -2.34707 -0.23899 -3.06726 0.07430 -0.01272 3.12884 -0.00916 3.13114 3.13238 -0.01051 0.00779 -3.13472 -3.13374 0.00693 0.94748 3.05058 -1.13655 -2.19417 -0.09108 2.00498 0.00273 -3.13794 -3.13882 0.00369 -3.12625 0.01357 0.01456 -3.12880 3.14001 -0.00026 -0.00083 -3.14110 -3.14032 0.00103 0.00048 -3.14136 0.00040 -3.14074 3.14064 -0.00049 0.00028 -3.14147 -3.14106 0.00037 -3.14093 0.00039 0.00021 3.14152 3.14059 -0.00073 -0.00084 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000025 0.007325 0.002126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.730341e-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 R32 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 5 13 13 5 7 10 8 7 9 11 19 9 20 21 22 23 24 25 26 27 13 14 15 16 28 17 29 18 30 18 31 1.8198 1.4394 1.413 1.2505 1.4175 1.4159 1.5148 1.4051 1.4189 1.4168 1.5193 1.0977 1.4119 1.0944 1.0959 1.1057 1.1055 1.1028 1.1059 1.1034 1.1065 1.4906 1.4194 1.4192 1.4088 1.0947 1.41 1.0928 1.4103 1.0934 1.4099 1.0934 -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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 5 7 2 2 4 7 7 9 4 4 6 5 5 9 6 6 8 4 4 4 22 22 23 6 6 6 25 25 26 13 13 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 7 10 10 4 8 8 9 11 11 6 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 15 15 3 12 12 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 119.6111 116.7426 121.8116 121.4458 120.7183 116.7756 122.3135 118.2664 120.6062 121.1274 122.7254 118.2317 119.0429 119.3851 119.305 121.3099 120.5619 119.8673 119.5709 110.5582 111.5446 110.964 107.2288 108.1536 108.2437 111.453 111.4561 111.2155 107.8099 107.0735 107.6213 117.9478 122.2576 119.7946 123.486 110.911 125.6029 120.4806 118.8199 120.6994 120.2463 119.4144 120.3393 118.5615 120.9684 120.4701 118.7513 120.8861 120.3626 118.9464 118.888 122.1656 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 5 5 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 20 20 14 14 15 15 13 13 15 15 13 13 14 14 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 8 3 12 2 8 2 8 6 19 6 19 22 23 24 22 23 24 9 20 9 20 4 19 4 19 8 21 8 21 25 26 27 25 26 27 6 21 6 21 2 3 2 3 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 71.8192 -113.1092 -0.0216 179.8573 175.4332 0.6402 -4.5226 -179.3156 -0.011 -179.9515 179.945 0.0044 -73.492 45.728 166.5053 106.5542 -134.2257 -13.4484 -175.7066 4.2834 -0.7201 179.27 -0.5156 179.4244 179.4713 -0.5886 0.4387 -179.6101 -179.5482 0.403 54.359 174.8593 -65.0428 -125.6544 -5.1542 114.9438 0.1559 -179.7955 -179.8339 0.2147 -179.0559 0.8199 0.8949 -179.2292 179.9068 -0.0146 -0.0453 -179.9667 -179.9264 0.062 0.0236 -179.988 0.0233 -179.9498 179.9432 -0.0299 0.0191 -179.9901 -179.9692 0.0216 -179.9636 0.0209 0.0097 179.9941 179.9424 -0.0421 -0.0484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.6122999999999 AuxInfo=1/0/N:11,10,9,14,15,16,17,8,7,6,4,12,18,5,13,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.592288 0.000000 6.765637 2.277463 0.000000 8.824542 2.458044 3.152160 0.000000 8.001784 1.410694 2.745993 1.408111 0.000000 10.764321 4.174917 5.004329 2.443564 2.769791 0.000000 10.195004 3.704798 4.325816 1.400609 2.396542 1.405044 0.000000 8.688785 2.373139 3.709123 2.464471 1.396556 2.426843 2.807964 0.000000 10.077972 3.654991 4.747658 2.831296 2.400840 1.404286 2.432850 1.395659 0.000000 8.455797 2.919716 3.093811 1.488814 2.524751 3.815376 2.522794 3.823751 4.319941 0.000000 12.256602 5.668589 6.389243 3.802277 4.263941 1.494197 2.505302 3.797511 2.516527 5.026796 0.000000 4.491035 2.341586 2.422773 4.481372 3.678308 6.429787 5.833789 4.541888 5.881872 4.321848 7.918962 0.000000 5.973527 1.389215 1.205939 3.160025 2.421669 5.080916 4.469224 3.402789 4.646265 3.187061 6.552449 1.483122 0.000000 3.984768 3.642086 2.902307 5.557694 4.875556 7.551834 6.900016 5.736371 7.044632 5.215209 9.017886 1.405918 2.474528 0.000000 3.985993 2.679208 3.658636 4.990693 4.080805 6.817459 6.312399 4.803063 6.167734 4.924216 8.303762 1.403808 2.520969 2.439626 0.000000 2.692693 4.765998 4.295541 6.818702 6.092134 8.823041 8.184414 6.900060 8.252000 6.423106 10.304193 2.425398 3.763719 1.395424 2.815401 0.000000 2.692673 4.075355 4.841122 6.363795 5.474983 8.201566 7.694222 6.143757 7.515137 6.188609 9.683741 2.424029 3.794841 2.814143 1.396445 2.448862 0.000000 1.723800 4.910431 5.068237 7.135975 6.314727 9.082649 8.505148 7.047329 8.431486 6.815999 10.576571 2.767235 4.249810 2.402483 2.403411 1.398205 1.397528 0.000000 10.928114 4.601211 4.993243 2.154682 3.389475 2.160274 1.088867 3.896757 3.416051 2.733544 2.700964 6.601684 5.248419 7.594511 7.121984 8.882245 8.480806 9.249068 0.000000 8.264118 2.570898 3.987832 3.441088 2.157967 3.422175 3.896099 1.088372 2.171055 4.682465 4.685121 4.408789 3.519535 5.581532 4.535701 6.632703 5.777546 6.691101 4.984934 0.000000 10.722620 4.521782 5.625876 3.919247 3.389181 2.166491 3.420180 2.152233 1.087955 5.407877 2.731894 6.667476 5.506357 7.817198 6.883120 8.982433 8.180113 9.117873 4.315485 2.499730 0.000000 8.202532 3.104840 2.441012 2.138267 2.916256 4.387658 3.166598 4.211552 4.804251 1.105597 5.597885 4.040153 2.882757 4.683591 4.921110 5.950203 6.139941 6.553902 3.368393 4.979964 5.869786 0.000000 7.695635 2.718040 3.301623 2.152435 2.776486 4.515893 3.324880 4.131131 4.833828 1.099501 5.791144 3.862009 3.041487 4.822670 4.245151 5.888543 5.424044 6.119530 3.614146 4.844179 5.902074 1.774240 0.000000 9.368439 3.983548 4.090357 2.165907 3.443064 4.066207 2.666793 4.624617 4.863069 1.096800 5.033044 5.366306 4.272267 6.199575 5.929598 7.375896 7.149935 7.769549 2.426014 5.570523 5.932501 1.773747 1.770526 0.000000 12.691028 6.144045 7.011533 4.131344 4.774843 2.155022 2.792808 4.469587 3.280152 5.194361 1.099340 8.426777 7.103740 9.573384 8.718830 10.830451 10.080801 11.033079 2.695344 5.392150 3.547939 5.906340 5.887491 5.015777 0.000000 12.687874 6.169539 7.012085 4.611223 4.803704 2.170498 3.436513 4.034121 2.641907 5.942295 1.097667 8.431073 7.111471 9.555993 8.743153 10.812797 10.099636 11.032027 3.772701 4.735458 2.396696 6.501240 6.645426 6.044628 1.766139 0.000000 12.736869 6.170746 6.514358 4.169561 4.766835 2.149886 2.853334 4.415778 3.214505 5.255914 1.100202 8.304444 6.870348 9.289346 8.847177 10.626587 10.241626 11.029971 2.810397 5.317505 3.445139 5.662974 6.156476 5.177773 1.770386 1.766721 0.000000 4.859139 4.014573 2.601749 5.588826 5.046091 7.553686 6.865719 5.924756 7.140946 5.195659 8.968617 2.167077 2.663530 1.094972 3.427135 2.166820 3.909010 3.402978 7.493605 5.863809 7.928455 4.465862 4.999727 6.131261 9.576448 9.544634 9.111013 0.000000 4.859708 2.311482 3.947281 4.545235 3.587007 6.195566 5.779920 4.205719 5.521152 4.667989 7.651636 2.166242 2.742021 3.428237 1.095170 3.910485 2.167385 3.403462 6.622916 3.955525 6.208704 4.900175 3.966905 5.640672 8.002516 8.048102 8.296751 4.324373 0.000000 2.844034 5.749407 4.977414 7.696438 7.028037 9.716213 9.049997 7.840435 9.171701 7.226370 11.181814 3.419133 4.638991 2.165462 3.905781 1.090446 3.433489 2.168011 9.707326 7.576294 9.897993 6.642620 6.743326 8.139466 11.735640 11.705963 11.437351 2.506879 5.000897 0.000000 2.844137 4.718161 5.795148 6.973714 6.064097 8.700599 8.254775 6.635781 7.973834 6.854923 10.154264 3.417286 4.683436 3.904446 2.165847 3.433480 1.090369 2.167271 9.050312 6.216148 8.580750 6.940901 6.015122 7.774681 10.488708 10.519753 10.798595 4.999349 2.506426 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22404 0.97437 1.00993 1.08829 0.92507 1.78453 1.80215 1.80227 0.22813 0.22747 0.22701 0.69907 0.91469 0.92129 0.54712 0.95258 0.92495 1.13226 0.85938 0.93773 0.90613 1.01984 1.25035 1.19623 0.20542 0.46320 0.35499 1.13244 0.85920 0.97222 0.84057 1.28290 1.03411 1.09700 0.37960 0.34515 0.24761 1.17435 0.81389 0.75901 0.35138 0.92953 0.83839 0.83669 -0.13467 0.02903 0.04125 1.17437 0.81387 0.76824 0.33133 0.73049 0.91157 0.91743 -0.05025 0.06678 0.07002 1.17438 0.81402 0.76011 0.35428 0.91095 0.84388 0.83917 -0.12933 -0.03620 -0.02495 1.17434 0.81395 0.74866 0.56477 0.92025 0.86107 0.85547 0.15524 0.22767 0.22808 1.17434 0.81403 0.75401 0.52161 0.93713 0.85114 0.84973 0.08590 0.18071 0.19377 1.17436 0.81405 0.75157 0.53740 0.92090 0.85695 0.85288 0.12111 0.20479 0.20535 1.17413 0.81427 0.72150 0.73431 0.93149 0.91212 0.91389 0.23164 0.19925 0.21197 1.17416 0.81430 0.72419 0.72523 0.88379 0.93329 0.93361 0.14796 0.24291 0.24682 1.17429 0.81389 0.75317 0.45631 0.89520 0.82838 0.91119 -0.06538 0.15696 -0.17018 1.17452 0.81380 0.80621 0.20110 0.90860 0.75806 0.82457 0.11112 0.15138 0.11694 1.17438 0.81399 0.75582 0.55040 0.92330 0.77220 0.92204 0.02884 0.21039 0.18231 1.17438 0.81397 0.75608 0.55944 0.94540 0.76773 0.90306 0.07227 0.20001 0.12570 1.17434 0.81406 0.75209 0.51515 0.94381 0.79899 0.89139 0.08506 0.19223 0.04475 1.17435 0.81405 0.75222 0.50663 0.91622 0.80279 0.91462 -0.04544 0.21246 0.15580 1.17441 0.81395 0.76029 0.59341 0.80909 0.84323 0.93668 -0.05133 0.21090 0.05160 0.51955 0.23489 0.51503 0.23130 0.51971 0.23928 0.50442 0.22192 0.51018 0.25724 0.51399 0.25615 0.51114 0.25950 0.51394 0.26003 0.51020 0.25596 0.51021 0.21728 0.50950 0.20727 0.51294 0.22532 0.51297 0.22626 -1.0483 -0.7544 0.8238 1.5320 -102.6993 -110.4005 -108.8391 1.9349 -2.7155 3.4239 4.6136 -3.0875 -1.5261 1.9349 -2.7155 3.4239 -211.0738 14.6803 -9.7146 -42.4681 13.8547 -26.9986 -21.5697 3.0148 -4.2499 -26.0945 -9211.2445 -477.1929 -743.8354 54.4893 -272.1528 16.2685 -34.1586 -144.3564 -46.9451 -1629.4373 -1607.0586 -190.2487 -12.1103 -55.2560 -6.2469 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 0 247.6122999999999 AuxInfo=1/0/N:11,10,9,14,15,16,17,8,7,6,4,12,18,5,13,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781539 0.000000 6.889481 2.347421 0.000000 9.006488 2.483090 3.235064 0.000000 8.217996 1.439428 2.821942 1.417485 0.000000 11.038783 4.257972 5.081699 2.488020 2.821757 0.000000 10.400263 3.746118 4.392638 1.415931 2.412553 1.418866 0.000000 8.961727 2.422551 3.773133 2.472472 1.405147 2.456609 2.806841 0.000000 10.365772 3.722986 4.808236 2.855869 2.432032 1.416787 2.434017 1.411887 0.000000 8.592604 2.953366 3.228395 1.514803 2.562733 3.875605 2.556833 3.863692 4.370658 0.000000 12.558052 5.777163 6.477494 3.872099 4.340988 1.519327 2.552772 3.854701 2.557566 5.106636 0.000000 4.622833 2.392063 2.440488 4.530957 3.747756 6.539915 5.896505 4.644514 5.991442 4.363659 8.050300 0.000000 6.112581 1.413033 1.250538 3.201451 2.465485 5.159291 4.515890 3.459636 4.711451 3.251043 6.650993 1.490572 0.000000 4.098338 3.701401 2.893585 5.599694 4.946001 7.646185 6.947431 5.842421 7.148073 5.250689 9.127175 1.419389 2.493910 0.000000 4.100058 2.755070 3.711034 5.079866 4.188945 6.991243 6.427905 4.954498 6.338991 4.982849 8.506687 1.419243 2.548379 2.455779 0.000000 2.790124 4.846966 4.301672 6.880351 6.187711 8.949733 8.255771 7.040491 8.392738 6.463444 10.447627 2.455175 3.798480 1.408772 2.839250 0.000000 2.788982 4.164972 4.891586 6.462105 5.597792 8.394469 7.821521 6.319284 7.711944 6.246460 9.907773 2.453208 3.833921 2.834787 1.409969 2.468607 0.000000 1.819764 5.004057 5.101099 7.222680 6.432903 9.253534 8.612445 7.217723 8.613364 6.867395 10.772239 2.803070 4.292913 2.423514 2.426588 1.410313 1.409922 0.000000 11.104799 4.637180 5.057143 2.163373 3.406842 2.174917 1.097679 3.904507 3.428041 2.744771 2.747447 6.649049 5.289159 7.621209 7.220867 8.928051 8.587282 9.331430 0.000000 8.559841 2.611630 4.048372 3.451735 2.162777 3.455361 3.901002 1.094423 2.190242 4.725104 4.745472 4.523033 3.575613 5.710909 4.692020 6.800470 5.965951 6.883991 4.998628 0.000000 11.033318 4.593404 5.680971 3.951710 3.423816 2.180502 3.432238 2.172896 1.095868 5.466497 2.770170 6.786160 5.573630 7.932224 7.066838 9.139437 8.395751 9.319422 4.339747 2.521499 0.000000 8.307493 3.150103 2.588912 2.166428 2.972864 4.452843 3.197251 4.279061 4.873420 1.105666 5.676305 4.069849 2.953540 4.702403 4.960978 5.965548 6.172233 6.577344 3.368615 5.057349 5.949174 0.000000 7.839914 2.746121 3.455534 2.178684 2.810172 4.582610 3.364804 4.166502 4.885050 1.105496 5.880452 3.915172 3.115500 4.879971 4.300164 5.949083 5.480509 6.180676 3.636937 4.877768 5.959310 1.780080 0.000000 9.517891 4.015173 4.235086 2.169393 3.461412 4.080498 2.666862 4.633419 4.873098 1.102832 5.064347 5.423391 4.346964 6.254064 5.999426 7.434157 7.220008 7.836045 2.402731 5.585543 5.949818 1.788452 1.789332 0.000000 13.006815 6.259705 7.117707 4.202943 4.855666 2.181812 2.843962 4.527658 3.322764 5.269037 1.105867 8.569745 7.213302 9.693619 8.935368 10.985889 10.319899 11.242613 2.742014 5.453328 3.589211 5.973740 5.976308 5.036580 0.000000 12.994222 6.261781 7.078967 4.665775 4.861640 2.179955 3.470108 4.072198 2.663717 6.012832 1.103376 8.553360 7.193127 9.659845 8.939973 10.955358 10.323364 11.228973 3.815960 4.775835 2.416093 6.575941 6.722251 6.069195 1.785159 0.000000 13.004061 6.273851 6.586821 4.244605 4.845066 2.179316 2.910877 4.476834 3.259433 5.343101 1.106497 8.416301 6.958773 9.373262 9.028893 10.739063 10.438793 11.194817 2.873117 5.383225 3.489616 5.745342 6.251602 5.226595 1.779267 1.783523 0.000000 4.971134 4.052184 2.558388 5.601914 5.086657 7.600430 6.874541 5.993410 7.198756 5.218448 9.024221 2.170516 2.669746 1.094716 3.440089 2.181224 3.929314 3.425223 7.482949 5.959131 7.995646 4.478805 5.051857 6.175899 9.641996 9.593514 9.141877 0.000000 4.965792 2.387467 4.018025 4.657529 3.709770 6.403082 5.927374 4.371259 5.718336 4.742300 7.893660 2.175315 2.768763 3.442505 1.092834 3.932020 2.176911 3.423404 6.757103 4.110737 6.416255 4.955926 4.024969 5.722152 8.259922 8.282242 8.519849 4.335167 0.000000 2.918806 5.830302 4.974323 7.750557 7.119493 9.828573 9.108602 7.976367 9.302770 7.261861 11.306529 3.451409 4.675987 2.182949 3.932532 1.093367 3.454721 2.179056 9.737613 7.744296 10.045966 6.652597 6.804239 8.193883 11.871673 11.831220 11.528008 2.530273 5.025334 0.000000 2.915096 4.814018 5.857573 7.089137 6.201079 8.925104 8.407571 6.831197 8.200467 6.920184 10.416615 3.449627 4.727689 3.928085 2.183187 3.454065 1.093399 2.177586 9.182989 6.420367 8.830126 6.977829 6.072188 7.850166 10.768738 10.784964 11.032797 5.022671 2.523265 4.349556 0.000000 1.3997763 0.1298803 0.1264063 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8129 LenP2D= 26320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.87D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1188.50778036478 -1188.51626325651 -0.008482891732 -1188.71709541925 -0.200832162734 -1188.14544743929 0.571647979957 -1188.81714107032 -0.671693631032 -1188.86721040341 -0.050069333089 -1188.87053372930 -0.003323325888 -1188.87064824619 -0.000114516894 -1188.87066845872 -0.000020212530 -1188.87067098950 -0.000002530774 -1188.87077524144 -0.000104251940 -1188.87077538259 -0.000000141158 -1188.87077527011 0.000000112484 -1188.87077559583 -0.000000325725 -1188.87077562088 -0.000000025047 -1188.87077562185 -0.000000000965 -1188.87077562196 -0.000000000108 -1188.87077562194 0.000000000018 -1188.87077562 18 1.184916515866e+03 -5.371265899708e+03 1.707433537287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12450208e-01 -2.96821276e-01 3.24115747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043672861 -0.004193899 0.011065184 0.002030131 -0.007141643 0.013716320 -0.017892732 0.025698120 -0.061772072 0.001123131 0.000158201 0.000279011 -0.003667244 0.002309410 0.003839105 -0.006485826 0.001103487 0.001528560 0.000334446 0.001962595 0.001035317 0.002302325 0.000521632 0.001878019 -0.002901090 0.003568113 0.002114628 0.008131606 -0.006097954 -0.009865709 -0.012271366 0.000653860 0.000111472 -0.007377582 0.003273476 -0.007584173 0.024727687 -0.019489517 0.046923308 -0.001167625 0.003507769 -0.008542608 -0.006392062 -0.004414524 0.009797259 0.001790380 0.003389320 -0.007392807 -0.002848061 -0.002937954 0.006582402 -0.020006172 0.002024872 -0.005385718 -0.002484350 -0.003406265 -0.003079476 0.003174419 0.001343041 0.002183107 -0.003404016 0.002956217 0.002742762 0.000816818 -0.000584322 -0.000189784 0.003929568 -0.001888930 0.001442528 -0.004401337 -0.001882527 -0.000164529 -0.002244804 -0.004107864 -0.000151062 -0.000002263 0.002891400 0.003082008 -0.002421075 0.000679414 -0.003856986 -0.001067193 -0.000264265 0.000376933 0.001303258 0.000754837 -0.001673511 0.002242997 0.000397634 -0.000771535 0.001455172 -0.000783734 0.001732047 0.061772072 0.011300460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.88280032759 -1188.88282255989 -0.000022232298 -1188.88282216839 0.000000391498 -1188.88282270754 -0.000000539144 -1188.88282274406 -0.000000036519 -1188.88282275160 -0.000000007538 -1188.88282275327 -0.000000001676 -1188.88282275331 -0.000000000039 -1188.88282275333 -0.000000000020 -1188.88282275 9 1.183939151156e+03 -5.328394781139e+03 1.686587288437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715435 -18.816607 -18.768725 -10.040450 -9.985970 -9.964855 -9.942912 -9.935943 -9.935877 -9.935007 -9.934463 -9.923548 -9.918714 -9.911339 -9.907288 -9.905151 -9.894623 -9.892198 -9.194452 -7.020191 -7.006621 -7.006016 -1.017008 -0.944661 -0.825915 -0.787762 -0.778304 -0.717345 -0.706284 -0.703400 -0.691290 -0.634873 -0.626116 -0.587853 -0.578859 -0.551242 -0.545199 -0.509436 -0.492310 -0.448640 -0.442021 -0.434947 -0.426390 -0.416794 -0.406942 -0.402068 -0.396455 -0.390571 -0.380580 -0.370056 -0.369505 -0.362156 -0.354777 -0.350684 -0.341296 -0.338768 -0.330945 -0.312684 -0.308356 -0.300794 -0.299076 -0.280083 -0.271452 -0.254233 -0.240633 -0.237597 -0.223647 -0.211166 -0.099407 -0.063760 -0.041003 -0.034822 -0.024748 -0.010434 0.058525 0.085054 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1.354376 1.431043 1.446302 1.717955 1.778407 5.862611 5.894535 5.897386 8.794865 22.242733 22.315150 22.451432 22.529119 22.546615 22.554428 22.584099 22.623054 22.637235 22.640308 22.665160 22.679308 22.700182 22.752118 22.789515 41.539144 41.563030 217.696438 137.016877 29.115034 29.116607 15.956389 15.956666 15.955901 15.953644 15.954211 15.954975 15.954534 15.954572 15.955104 15.956471 15.954298 15.955172 15.954099 15.956052 15.955526 21.398081 20.479061 20.497395 20.497733 2.495185 2.800690 1.869685 1.641563 2.149611 1.689520 1.620278 1.741719 1.762051 1.709947 1.465862 1.822016 1.503499 1.468014 1.652514 1.380097 1.426468 1.779055 1.307506 1.475690 1.659072 1.383553 1.660040 1.355084 1.396415 1.612074 1.031054 1.248589 1.031487 1.213357 1.569226 1.376847 1.767753 1.246999 1.498251 1.401581 1.498042 1.522402 1.689985 2.381644 2.223322 1.201481 2.347340 1.812634 1.190035 1.441937 1.862627 1.402727 1.410526 1.542678 2.674961 1.993971 2.242037 1.586860 1.830968 1.140074 1.312304 1.215756 1.528868 1.334314 1.324263 1.355939 1.317564 1.276446 1.248883 1.101792 1.108593 1.525245 1.155607 1.091399 0.961233 1.607214 1.231007 1.191605 2.047502 1.155967 1.074559 1.481296 1.470188 1.399565 1.406118 1.857992 1.442228 1.479121 1.419504 1.488152 1.604705 1.500977 1.535110 1.561257 1.888297 1.878620 1.894684 1.964612 1.526070 1.720333 1.736410 1.735153 1.924446 1.694159 1.765524 1.683999 1.724765 2.353189 1.915666 1.914797 1.835897 2.209293 2.078856 2.091942 2.130791 1.559390 1.984496 1.921474 1.826996 2.663119 2.246332 1.815161 2.143296 2.316983 3.286798 2.383485 2.670462 3.231383 2.723745 2.365950 2.366724 2.988738 2.568310 2.204931 2.616495 2.524992 2.639543 2.569320 2.489547 2.458249 2.447890 2.746112 2.701104 3.118590 2.859638 2.923947 2.996373 2.919473 2.941088 3.051105 2.929489 2.955306 2.878348 2.967157 3.086720 3.010537 2.548046 3.087175 2.848566 2.984573 2.677148 2.621341 2.777562 2.610157 2.975425 2.754671 2.801552 2.646588 2.695246 2.937724 2.921821 3.008468 5.140960 5.477414 16.518740 16.514662 16.580583 34.860090 57.409740 57.408020 57.408031 57.412072 57.407099 57.402323 57.408549 57.403026 57.393001 57.391555 57.387796 57.395990 57.395008 57.382242 57.384107 105.846015 105.838650 561.919845 1.183939151156D+03 PT1633.900S 2018-02-19T09:11:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.003223 -0.325521 -0.190799 0.361154 0.266150 0.493685 -0.549495 -0.362370 -0.439365 -0.844583 -0.826246 0.246151 0.133701 -0.333678 -0.318038 -0.211868 -0.203693 -0.142231 0.245554 0.253669 0.241012 0.273654 0.232588 0.229864 0.229360 0.226031 0.233837 0.272513 0.283230 0.261743 0.260767 0.00000 -9.96486 -9.94291 -9.93594 -9.93588 -9.93501 -9.93446 -9.92355 -9.91871 -9.91134 -9.90729 -9.90515 -9.89462 -9.89220 -9.19445 -7.02019 -7.00662 -7.00602 -1.01701 -0.94466 -0.82591 -0.78776 -0.77830 -0.71735 -0.70628 -0.70340 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71543 -18.81661 -18.76873 -10.04045 -9.98597 -9.96486 -9.94291 -9.93594 -9.93588 -9.93501 -9.93446 -9.92355 -9.91871 -9.91134 -9.90729 -9.90515 -9.89462 -9.89220 -9.19445 -7.02019 -7.00662 -7.00602 -1.01701 -0.94466 -0.82591 -0.78776 -0.77830 -0.71735 -0.70628 -0.70340 -0.69129 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22402 0.97466 1.01030 1.08951 0.92820 1.78291 1.80223 1.80233 0.22877 0.22775 0.22734 0.67162 0.91230 0.91802 0.57904 0.96882 0.94955 1.13233 0.85934 0.94124 0.91553 1.00805 1.24533 1.18322 0.21915 0.46273 0.36420 1.13253 0.85913 0.97621 0.85984 1.28411 1.02542 1.06558 0.39947 0.35169 0.26436 1.17440 0.81392 0.75757 0.38348 0.91870 0.83269 0.82967 -0.12792 0.02770 0.04359 1.17442 0.81389 0.76733 0.35949 0.71672 0.90641 0.91209 -0.04541 0.06273 0.06643 1.17443 0.81405 0.75884 0.38251 0.90074 0.83589 0.83384 -0.12512 -0.02489 -0.01803 1.17437 0.81397 0.74834 0.57813 0.91093 0.85608 0.85063 0.14075 0.22682 0.22866 1.17437 0.81406 0.75347 0.53252 0.92728 0.84468 0.85128 0.07922 0.18275 0.19462 1.17439 0.81408 0.75152 0.54948 0.91139 0.85068 0.85012 0.11781 0.20341 0.19801 1.17417 0.81429 0.72141 0.73894 0.92673 0.90236 0.90992 0.22495 0.19650 0.21206 1.17419 0.81432 0.72316 0.73261 0.87059 0.93011 0.93103 0.14828 0.24138 0.24527 1.17433 0.81393 0.75280 0.46939 0.88693 0.82417 0.90436 -0.07874 0.15660 -0.15413 1.17463 0.81383 0.80518 0.24644 0.89232 0.74681 0.80550 0.10584 0.15664 0.11216 1.17441 0.81401 0.75663 0.55935 0.91446 0.77088 0.91748 0.02893 0.21025 0.18044 1.17441 0.81399 0.75642 0.56675 0.93586 0.76742 0.89912 0.07505 0.20163 0.13319 1.17437 0.81409 0.75329 0.52674 0.93603 0.79527 0.88817 0.07357 0.19267 0.05543 1.17438 0.81409 0.75345 0.51890 0.90803 0.80038 0.91029 -0.04315 0.21425 0.14851 1.17454 0.81397 0.75657 0.63262 0.76483 0.83255 0.92436 -0.03824 0.20290 0.03340 0.51591 0.24840 0.51205 0.23927 0.51600 0.24873 0.50489 0.22663 0.50746 0.26036 0.51147 0.26342 0.50825 0.26253 0.51133 0.26439 0.50743 0.25828 0.50909 0.21514 0.51034 0.20873 0.51068 0.22710 0.51076 0.22858 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 31 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.041188 -0.331134 -0.218332 0.346205 0.265901 0.467756 -0.528689 -0.354241 -0.420887 -0.821324 -0.810940 0.250361 0.140656 -0.326834 -0.323840 -0.209627 -0.199115 -0.097492 0.235698 0.248679 0.235274 0.268472 0.232172 0.225111 0.229219 0.224278 0.234283 0.275772 0.280928 0.262216 0.260661 0.00000 -5.99180474e-01 -3.41268109e-01 3.21444456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5230 -0.8674 0.8170 1.9337 -104.2268 -111.0732 -108.7290 1.8522 -2.7868 3.6090 3.7828 -3.0635 -0.7193 1.8522 -2.7868 3.6090 -251.2260 13.5088 -9.7012 -45.8555 16.1849 -28.6868 -23.2031 3.1380 -3.5050 -28.1301 -9724.4280 -496.7409 -721.2111 69.6768 -256.8480 34.8563 -29.4040 -124.2241 -42.7735 -1705.5438 -1669.2601 -190.0377 -12.7387 -48.0543 -2.6180 0 -1188.8828228 5.695E-9 4.179E-5 2.8124361,-2.2776262,-0.53481,1.3770531,-2.0719375,2.6831879 C01 [X(C15H13Cl1O2)] -0.5991805 -0.3412681 0.3214445 @ 0.000062887 -0.000008551 0.000013520 0.000140575 0.000086459 -0.000057659 0.000015258 -0.000004426 -0.000013187 0.000041528 -0.000006111 -0.000040553 -0.000158799 -0.000081152 -0.000011061 -0.000029134 -0.000002930 -0.000010078 0.000002527 0.000045117 -0.000010144 0.000017959 0.000008973 0.000021643 0.000025256 0.000012824 0.000011558 -0.000023897 -0.000003140 0.000016655 0.000027100 -0.000016589 -0.000011873 0.000123599 -0.000018712 0.000008637 -0.000216569 0.000001609 0.000070941 0.000012816 -0.000001468 -0.000013668 0.000028723 -0.000024018 0.000038347 -0.000040911 0.000000894 -0.000004534 -0.000041745 0.000007732 -0.000011486 -0.000017997 -0.000000183 -0.000004329 -0.000005518 -0.000023889 -0.000010444 0.000009122 0.000007593 0.000014946 -0.000005800 0.000013761 0.000010522 -0.000002926 0.000019041 -0.000017223 0.000032909 0.000009906 -0.000013516 -0.000022925 -0.000037875 0.000022184 -0.000002576 -0.000020699 -0.000007178 0.000001962 0.000020093 0.000029850 -0.000013021 0.000018572 -0.000025925 0.000003046 -0.000003003 0.000003736 0.000012279 0.000004325 -0.000006549 0.000016804 0.000005920 -0.000012791 0.000007470 -0.000010074 0.000019661 247.6122999999999 AuxInfo=1/0/N:11,10,9,14,15,16,17,8,7,6,4,12,18,5,13,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000260771 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.6122999999999 0 1 AuxInfo=1/0/N:11,10,9,14,15,16,17,8,7,6,4,12,18,5,13,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13979.inp" -scrdir="/scratch/" chk=000260771-Freq.chk nprocshared=4 mem=7GB #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 000260771 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 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 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 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| 0.000274 0.000057 0.166978 0.031077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.176679e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.9854986340 214 496 214 68 68 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 31 31 31 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 0 247.6122999999999 AuxInfo=1/0/N:11,10,9,14,15,16,17,8,7,6,4,12,18,5,13,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781539 0.000000 6.889481 2.347422 0.000000 9.006488 2.483090 3.235063 0.000000 8.217996 1.439428 2.821942 1.417485 0.000000 11.038782 4.257972 5.081699 2.488020 2.821757 0.000000 10.400264 3.746118 4.392638 1.415931 2.412553 1.418867 0.000000 8.961727 2.422551 3.773133 2.472472 1.405148 2.456609 2.806842 0.000000 10.365772 3.722986 4.808235 2.855870 2.432033 1.416786 2.434018 1.411886 0.000000 8.592604 2.953366 3.228395 1.514802 2.562732 3.875604 2.556833 3.863691 4.370658 0.000000 12.558052 5.777163 6.477494 3.872099 4.340988 1.519327 2.552771 3.854700 2.557566 5.106635 0.000000 4.622833 2.392063 2.440488 4.530956 3.747756 6.539915 5.896506 4.644514 5.991441 4.363659 8.050299 0.000000 6.112581 1.413033 1.250539 3.201450 2.465485 5.159291 4.515891 3.459637 4.711451 3.251043 6.650993 1.490572 0.000000 4.098338 3.701401 2.893586 5.599694 4.946000 7.646185 6.947432 5.842421 7.148073 5.250690 9.127175 1.419389 2.493910 0.000000 4.100059 2.755070 3.711035 5.079865 4.188945 6.991242 6.427905 4.954498 6.338991 4.982849 8.506687 1.419243 2.548379 2.455779 0.000000 2.790124 4.846966 4.301673 6.880350 6.187711 8.949734 8.255772 7.040491 8.392738 6.463444 10.447628 2.455175 3.798480 1.408772 2.839251 0.000000 2.788982 4.164973 4.891587 6.462105 5.597792 8.394469 7.821521 6.319284 7.711944 6.246460 9.907773 2.453209 3.833921 2.834787 1.409970 2.468608 0.000000 1.819764 5.004058 5.101099 7.222680 6.432904 9.253534 8.612446 7.217724 8.613364 6.867395 10.772239 2.803071 4.292913 2.423514 2.426589 1.410313 1.409923 0.000000 11.104799 4.637180 5.057143 2.163374 3.406842 2.174917 1.097678 3.904508 3.428042 2.744771 2.747447 6.649049 5.289159 7.621210 7.220867 8.928052 8.587282 9.331431 0.000000 8.559841 2.611629 4.048372 3.451736 2.162778 3.455361 3.901003 1.094423 2.190243 4.725104 4.745473 4.523033 3.575613 5.710909 4.692019 6.800470 5.965950 6.883991 4.998628 0.000000 11.033317 4.593404 5.680970 3.951710 3.423816 2.180501 3.432238 2.172895 1.095868 5.466496 2.770170 6.786159 5.573630 7.932223 7.066838 9.139437 8.395751 9.319422 4.339746 2.521499 0.000000 8.307493 3.150103 2.588911 2.166428 2.972863 4.452843 3.197251 4.279061 4.873419 1.105666 5.676304 4.069848 2.953540 4.702403 4.960977 5.965548 6.172233 6.577345 3.368615 5.057349 5.949173 0.000000 7.839913 2.746121 3.455533 2.178684 2.810171 4.582610 3.364804 4.166502 4.885050 1.105496 5.880452 3.915172 3.115499 4.879971 4.300164 5.949083 5.480509 6.180677 3.636938 4.877768 5.959310 1.780080 0.000000 9.517891 4.015173 4.235085 2.169392 3.461411 4.080498 2.666862 4.633419 4.873098 1.102832 5.064347 5.423391 4.346963 6.254065 5.999426 7.434157 7.220008 7.836046 2.402731 5.585543 5.949817 1.788451 1.789332 0.000000 13.006815 6.259705 7.117706 4.202943 4.855665 2.181811 2.843961 4.527657 3.322764 5.269036 1.105866 8.569744 7.213301 9.693618 8.935367 10.985889 10.319899 11.242613 2.742013 5.453328 3.589211 5.973739 5.976307 5.036579 0.000000 12.994222 6.261781 7.078967 4.665776 4.861640 2.179954 3.470107 4.072198 2.663717 6.012831 1.103377 8.553359 7.193127 9.659845 8.939972 10.955358 10.323364 11.228974 3.815960 4.775836 2.416093 6.575941 6.722251 6.069195 1.785159 0.000000 13.004061 6.273851 6.586822 4.244605 4.845067 2.179316 2.910877 4.476834 3.259434 5.343101 1.106497 8.416301 6.958773 9.373263 9.028893 10.739064 10.438794 11.194817 2.873117 5.383226 3.489617 5.745342 6.251603 5.226595 1.779267 1.783524 0.000000 4.971134 4.052185 2.558389 5.601914 5.086657 7.600430 6.874541 5.993411 7.198756 5.218448 9.024222 2.170516 2.669747 1.094717 3.440089 2.181224 3.929315 3.425223 7.482950 5.959131 7.995646 4.478805 5.051857 6.175899 9.641996 9.593514 9.141877 0.000000 4.965792 2.387467 4.018026 4.657530 3.709770 6.403082 5.927375 4.371259 5.718336 4.742301 7.893661 2.175315 2.768763 3.442505 1.092834 3.932020 2.176911 3.423405 6.757104 4.110737 6.416255 4.955926 4.024969 5.722152 8.259922 8.282242 8.519850 4.335168 0.000000 2.918806 5.830302 4.974324 7.750557 7.119493 9.828573 9.108603 7.976367 9.302770 7.261861 11.306529 3.451409 4.675987 2.182949 3.932532 1.093367 3.454721 2.179055 9.737614 7.744295 10.045965 6.652597 6.804239 8.193883 11.871673 11.831219 11.528008 2.530273 5.025334 0.000000 2.915096 4.814019 5.857573 7.089138 6.201079 8.925104 8.407572 6.831197 8.200467 6.920184 10.416615 3.449628 4.727689 3.928085 2.183187 3.454065 1.093399 2.177586 9.182989 6.420367 8.830126 6.977829 6.072188 7.850166 10.768738 10.784964 11.032798 5.022672 2.523264 4.349555 0.000000 C15H13ClO2 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 0 247.6122999999999 AuxInfo=1/0/N:11,10,9,14,15,16,17,8,7,6,4,12,18,5,13,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3997762 0.1298803 0.1264063 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= 9591 NPrTT= 48621 LenC2= 8129 LenP2D= 26320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.87D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1188.53712242123 -1188.48492093444 0.052201486787 -1188.69320543421 -0.208284499770 -1188.24493144969 0.448273984528 -1188.85104174956 -0.606110299874 -1188.87793375388 -0.026892004322 -1188.88249340399 -0.004559650112 -1188.88265298215 -0.000159578154 -1188.88267244562 -0.000019463475 -1188.88267498120 -0.000002535573 -1188.88281104724 -0.000136066038 -1188.88281120775 -0.000000160516 -1188.88281115913 0.000000048621 -1188.88281136286 -0.000000203725 -1188.88281137381 -0.000000010953 -1188.88281137512 -0.000000001307 -1188.88281137518 -0.000000000062 -1188.88281137520 -0.000000000019 -1188.88281138 18 1.183939290142e+03 -5.328394924080e+03 1.686587323928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 5.60D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.32D+02 2.49D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 7.37D-01 1.22D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 6.98D-04 4.40D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.90D-07 4.02D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.94D-11 5.63D-07. 1 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 9.27D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.510 -0.135 143.400 -6.809 -4.794 111.960 481.756 12.819 296.028 -19.697 -29.779 212.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1929.600S 2018-02-19T09:19:29.000+01:00 -100.71543 -18.81661 -18.76871 -10.04045 -9.98597 -9.96485 -9.94291 -9.93594 -9.93588 -9.93501 -9.93447 -9.92355 -9.91871 -9.91134 -9.90729 -9.90515 -9.89462 -9.89219 -9.19445 -7.02019 -7.00662 -7.00601 -1.01701 -0.94466 -0.82592 -0.78776 -0.77830 -0.71735 -0.70628 -0.70340 -0.69129 -0.63487 -0.62612 -0.58785 -0.57886 -0.55124 -0.54520 -0.50944 -0.49231 -0.44864 -0.44202 -0.43495 -0.42639 -0.41679 -0.40694 -0.40207 -0.39645 -0.39057 -0.38058 -0.37006 -0.36950 -0.36215 -0.35478 -0.35068 -0.34130 -0.33877 -0.33094 -0.31268 -0.30836 -0.30079 -0.29907 -0.28009 -0.27145 -0.25423 -0.24063 -0.23760 -0.22365 -0.21117 -0.09941 -0.06376 -0.04100 -0.03483 -0.02475 -0.01043 0.05853 0.08506 0.08855 0.09225 0.09507 0.10638 0.11482 0.13059 0.13438 0.13962 0.14106 0.14276 0.14987 0.15687 0.16154 0.16794 0.17475 0.17784 0.17898 0.18765 0.19485 0.21520 0.21683 0.22954 0.23206 0.24812 0.25556 0.25924 0.26545 0.27110 0.28369 0.28807 0.29227 0.30401 0.31132 0.31277 0.31889 0.32219 0.33487 0.34047 0.35680 0.36366 0.36541 0.36808 0.37371 0.37434 0.37630 0.38617 0.38844 0.39256 0.39716 0.40401 0.40627 0.40896 0.42319 0.42698 0.43571 0.44862 0.46337 0.47174 0.47851 0.48876 0.49530 0.50418 0.51318 0.53350 0.54272 0.55651 0.59907 0.60635 0.62033 0.62631 0.63711 0.64787 0.65559 0.67756 0.67920 0.70762 0.71945 0.72396 0.73861 0.75768 0.77697 0.79330 0.83270 0.84928 0.87718 0.89270 0.90256 0.91402 0.92537 0.93908 0.95540 0.96542 0.97028 0.99469 1.00728 1.02458 1.03505 1.05057 1.06448 1.08560 1.09623 1.10075 1.14375 1.16840 1.17257 1.18568 1.22429 1.25174 1.27015 1.30051 1.32010 1.35437 1.43105 1.44628 1.71796 1.77842 5.86260 5.89452 5.89738 8.79486 22.24273 22.31515 22.45143 22.52912 22.54661 22.55443 22.58410 22.62306 22.63724 22.64031 22.66516 22.67931 22.70018 22.75212 22.78952 41.53915 41.56304 217.69644 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 31 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.041204 -0.331152 -0.218365 0.346175 0.265974 0.467763 -0.528704 -0.354296 -0.420916 -0.821302 -0.810934 0.250399 0.140720 -0.326753 -0.323995 -0.209661 -0.199046 -0.097480 0.235718 0.248688 0.235274 0.268453 0.232152 0.225102 0.229224 0.224278 0.234295 0.275739 0.280982 0.262246 0.260628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C C C C C C C C -0.041204 -0.331152 -0.218365 0.346175 0.265974 0.467763 -0.292986 -0.105608 -0.185643 -0.095595 -0.123137 0.250399 0.140720 -0.051014 -0.043013 0.052584 0.061582 -0.097480 0.00000 5.86713051e-01 -2.32422796e-01 4.25074622e-01 2.99509719e+02 -1.34555864e-01 1.43400282e+02 -6.80947931e+00 -4.79377269e+00 1.11960389e+02 -36.5942 -4.7201 0.0003 0.0019 0.0019 2.7437 3.6284 24.5886 33.2493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.4889 24.5605 33.2248 45.8953 76.3782 93.2688 112.9993 141.3114 172.1245 202.5356 220.0257 252.9452 274.3063 296.8774 311.9137 343.8782 381.7166 410.0809 443.0211 456.3396 477.0890 500.3853 521.3376 549.2221 560.4464 622.3134 664.9738 688.3693 706.7115 720.5152 739.3322 755.2219 793.5385 835.1263 839.5384 851.8152 887.8645 924.2221 952.6115 979.4645 980.0638 987.9558 994.6591 1020.6659 1027.1001 1046.2018 1051.7812 1070.3545 1102.8643 1108.8832 1152.1609 1175.8853 1187.8754 1239.0519 1252.2953 1288.4191 1290.6040 1374.4069 1377.4623 1395.7285 1396.7795 1397.4359 1405.1142 1463.9884 1469.9137 1470.5374 1473.4832 1479.2796 1495.4295 1578.4175 1596.8438 1598.1714 1621.0587 1638.2930 2977.8523 2982.4245 3056.2487 3063.7779 3085.9312 3091.4253 3117.2065 3134.2899 3156.9755 3164.2992 3166.7713 3177.8875 3187.1188 1.0388 6.0749 4.0105 4.9510 5.6162 9.4974 5.1700 1.1638 4.7928 2.6027 8.2966 6.5219 2.7047 7.3989 4.8312 4.8625 6.4147 2.9088 3.0264 3.4307 3.5549 7.5237 5.8268 4.1078 4.0429 7.1378 4.8524 5.6714 4.4655 5.1527 3.8236 4.5023 3.5715 1.7860 1.2547 1.5928 1.2952 3.1860 1.3632 1.3548 1.5026 1.3652 5.8347 1.5137 4.2313 1.5238 1.5678 2.8140 2.6806 1.4500 1.5237 1.2043 1.6180 3.8211 2.4589 1.7179 1.2704 6.6034 5.5865 1.2822 3.6794 1.3062 2.7913 1.0999 1.7378 1.0607 1.5917 1.2882 1.6385 8.2298 6.3283 6.3604 7.0228 11.5017 1.0373 1.0366 1.0975 1.0976 1.0987 1.0994 1.0914 1.0890 1.0892 1.0963 1.0893 1.0968 1.0972 0.0008 0.0022 0.0026 0.0061 0.0193 0.0487 0.0389 0.0137 0.0837 0.0629 0.2366 0.2459 0.1199 0.3842 0.2769 0.3388 0.5507 0.2882 0.3500 0.4209 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