Gaussian 09 GINC-KIMIK2074 CBGUSER 000284650 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.06589999999983 0 1 AuxInfo=1/0/N:9,7,5,4,6,18,8,16,17,11,12,10,13,14,15,1,2,3/E:(8,9)(14,15)(16,17)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:36ClClO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s10;s11;s12;s1s13;s2s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20089.inp" -scrdir="/scratch/" chk=000284650.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284650 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 35 35 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 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 R33 R34 R35 R36 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 14 15 10 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 31 11 12 32 13 33 14 15 16 17 18 34 18 35 36 1.7213 1.7199 1.2129 1.5346 1.5328 1.107 1.107 1.5351 1.1072 1.1072 1.5326 1.1091 1.1091 1.5271 1.1076 1.1076 1.5128 1.1099 1.1097 1.096 1.0956 1.096 1.4925 1.3383 1.0895 1.4705 1.102 1.4042 1.4064 1.3976 1.3959 1.3978 1.091 1.3988 1.091 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 29 29 30 3 3 8 10 10 12 11 11 13 12 12 14 1 1 13 2 2 13 14 14 18 15 15 18 16 16 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 8 11 11 12 32 32 13 33 33 14 15 15 13 16 16 13 17 17 18 34 34 18 35 35 17 36 36 111.1792 109.8053 109.8055 110.0266 110.024 105.8635 111.5085 109.9655 109.9661 109.8103 109.8112 105.6119 111.6012 110.476 110.4784 109.5467 109.5516 104.9757 111.6672 109.8792 109.8781 109.6938 109.6927 105.8644 111.9718 110.171 110.1726 109.4139 109.4694 105.4314 111.6116 111.2118 111.6102 107.4278 107.3206 107.428 123.1743 122.0394 114.7862 120.838 116.6562 122.5058 123.7897 121.0328 115.1742 122.7781 120.3237 116.8895 119.4317 118.4408 122.1242 118.7856 118.9438 122.2692 119.248 120.2491 120.5029 119.1078 120.3257 120.5664 120.3599 119.8404 119.7996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 3 3 8 8 10 10 32 32 11 11 33 33 12 12 15 15 12 12 14 14 1 1 13 13 2 2 13 13 14 14 34 34 15 15 35 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 29 30 31 29 30 31 29 30 31 3 11 3 11 3 11 12 32 12 32 13 33 13 33 14 15 14 15 1 16 1 16 2 17 2 17 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 -179.9921 -57.9371 57.9515 58.0101 -179.9349 -64.0464 -57.9974 64.0576 179.9461 179.9911 57.8526 -57.8624 -58.1397 179.7218 64.0067 58.1236 -64.0149 -179.73 -179.9973 -58.0429 58.0505 57.8582 179.8126 -64.094 -57.8515 64.1029 -179.8037 -179.9834 -57.9743 57.9355 -57.3116 64.6974 -179.3927 57.3384 179.3475 -64.7427 60.0154 179.9703 -60.0755 -62.0457 57.9091 177.8633 -177.9257 -57.9709 61.9833 0.0275 179.9451 -122.4138 57.5038 122.5098 -57.5725 0.0027 -179.9634 -179.916 0.118 179.8876 -0.8057 -0.1484 179.1583 -53.7471 127.3622 126.9093 -51.9813 0.4996 -178.824 179.4259 0.1024 -1.2177 179.213 179.8281 0.2588 -179.6617 0.3318 -0.3317 179.6618 -179.9495 0.1635 -0.3808 179.7322 0.2057 -179.8471 -179.7878 0.1594 0.1398 -179.8075 -179.9736 0.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 57046 LenC2= 9008 LenP2D= 27730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.90D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00152 0.00298 0.00309 0.00331 0.00363 0.00407 0.00804 0.01787 0.01950 0.02025 0.02057 0.02106 0.02111 0.02118 0.02120 0.02126 0.02185 0.02437 0.02832 0.03226 0.03410 0.03456 0.03468 0.03493 0.04008 0.04770 0.04786 0.04800 0.04827 0.05239 0.05484 0.05561 0.08366 0.08378 0.08400 0.08434 0.09876 0.12164 0.12235 0.12256 0.12274 0.13235 0.14879 0.15991 0.16000 0.16001 0.16005 0.16010 0.16040 0.16231 0.17108 0.20429 0.21893 0.21898 0.21902 0.21932 0.22083 0.22272 0.22689 0.23577 0.24738 0.25030 0.25066 0.25645 0.28899 0.28975 0.29063 0.29255 0.29480 0.29920 0.31392 0.32477 0.32627 0.32705 0.32723 0.32860 0.32864 0.32895 0.32902 0.32922 0.32966 0.33310 0.33491 0.33570 0.34014 0.34125 0.34167 0.34544 0.34699 0.34711 0.34725 0.35354 0.39621 0.41773 0.44251 0.45702 0.45959 0.48696 0.55703 0.58681 0.95771 RFO step: Lambda=-3.85231585D-09. 1 2 3 0.00171156 0.00000147 0.00000000 0.00000096 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.45396 3.45203 2.39534 2.92023 2.91864 2.09917 2.09889 2.92092 2.09775 2.09770 2.90631 2.09188 2.09239 2.91780 2.09659 2.09645 2.88922 2.10160 2.10087 2.09092 2.08941 2.09097 2.82889 2.58672 2.06539 2.77609 2.07726 2.70507 2.71374 2.65843 2.65375 2.66569 2.06557 2.66625 2.06505 2.06751 1.97150 1.90415 1.90583 1.91175 1.91286 1.85402 1.97813 1.90848 1.90691 1.90673 1.90629 1.85313 1.96659 1.92090 1.91867 1.90608 1.90405 1.84341 1.97181 1.90496 1.90561 1.91155 1.91181 1.85439 1.99604 1.93150 1.93199 1.88122 1.88419 1.83061 1.93679 1.94703 1.93720 1.88153 1.87733 1.88116 2.13149 2.13123 2.02047 2.09363 2.04256 2.14676 2.27910 1.99712 2.00632 2.21914 2.07818 1.98556 2.12111 2.00296 2.15863 2.09374 2.02231 2.16696 2.08635 2.08788 2.10895 2.07799 2.09300 2.11220 2.09083 2.09537 2.09698 3.13615 -1.01526 1.00608 1.00557 3.13735 -1.12450 -1.01383 1.11795 3.13928 -3.12490 1.02628 -0.99712 -0.99860 -3.13060 1.12918 1.02902 -1.10298 -3.12639 -3.13545 -1.00434 1.01583 1.01498 -3.13709 -1.11692 -1.00504 1.12608 -3.13694 3.13853 -1.01618 1.00577 -1.00432 1.12416 -3.13708 1.00251 3.13098 -1.13026 1.04051 3.13892 -1.04605 -1.08691 1.01150 3.10972 -3.11425 -1.01584 1.08238 0.04189 -3.10166 -2.11388 1.02577 2.20053 -0.94302 -0.04420 3.12026 3.09934 -0.01939 -3.12435 -0.02391 -0.00704 3.09340 -0.36167 2.80862 2.82125 -0.29164 -0.01289 -3.11909 3.10129 -0.00490 -0.03481 3.12756 3.13177 0.01096 -3.11189 0.02525 -0.00353 3.13361 -3.12995 0.01010 -0.00836 3.13168 0.00665 -3.13819 -3.13044 0.00791 -0.00099 -3.13934 -3.14102 0.00382 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 -0.00008 -0.00001 0.00001 0.00000 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0.00020 -0.00022 -0.00016 -0.00010 -0.00019 -0.00013 -0.00007 -0.00019 -0.00013 -0.00007 0.00008 0.00007 0.00008 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 -0.00006 -0.00002 -0.00014 -0.00009 -0.00015 -0.00011 -0.00021 -0.00014 -0.00025 -0.00018 0.00007 -0.00004 0.00000 -0.00011 -0.00098 -0.00089 -0.00086 -0.00078 -0.00009 0.00004 -0.00017 -0.00004 -0.00006 -0.00003 0.00001 0.00004 0.00014 0.00011 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00006 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 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0.00003 0.00011 0.00007 -0.00003 -0.00006 0.00005 0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00006 -0.00001 0.00001 -0.00006 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00006 0.00003 -0.00009 -0.00026 0.00007 0.00018 -0.00016 0.00008 0.00007 -0.00008 0.00012 -0.00004 -0.00010 0.00013 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00005 0.00004 0.00005 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00009 0.00009 0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 0.00009 -0.00036 -0.00032 -0.00026 -0.00037 -0.00032 -0.00027 -0.00037 -0.00032 -0.00027 0.00019 0.00020 0.00019 0.00019 0.00020 0.00019 0.00019 0.00020 0.00019 -0.00034 -0.00030 -0.00041 -0.00038 -0.00041 -0.00037 -0.00037 -0.00031 -0.00041 -0.00035 0.00004 -0.00014 -0.00002 -0.00020 -0.00228 -0.00216 -0.00210 -0.00198 -0.00012 -0.00001 -0.00023 -0.00012 -0.00015 0.00002 -0.00004 0.00012 0.00014 0.00013 0.00003 0.00002 0.00012 0.00009 -0.00004 -0.00007 0.00006 0.00003 0.00007 0.00004 -0.00006 -0.00002 -0.00002 0.00001 3.45394 3.45198 2.39536 2.92022 2.91864 2.09917 2.09889 2.92092 2.09775 2.09770 2.90630 2.09188 2.09238 2.91779 2.09659 2.09645 2.88924 2.10158 2.10089 2.09092 2.08941 2.09097 2.82888 2.58671 2.06542 2.77609 2.07727 2.70506 2.71367 2.65843 2.65376 2.66571 2.06558 2.66625 2.06506 2.06751 1.97149 1.90415 1.90584 1.91175 1.91287 1.85403 1.97813 1.90849 1.90690 1.90672 1.90630 1.85313 1.96660 1.92089 1.91868 1.90608 1.90403 1.84342 1.97181 1.90497 1.90560 1.91155 1.91180 1.85440 1.99602 1.93156 1.93198 1.88123 1.88413 1.83062 1.93680 1.94702 1.93719 1.88154 1.87732 1.88116 2.13150 2.13121 2.02048 2.09369 2.04258 2.14667 2.27885 1.99719 2.00650 2.21898 2.07826 1.98563 2.12102 2.00308 2.15859 2.09364 2.02244 2.16693 2.08633 2.08790 2.10895 2.07798 2.09301 2.11220 2.09086 2.09535 2.09696 3.13620 -1.01522 1.00612 1.00563 3.13740 -1.12444 -1.01377 1.11800 3.13934 -3.12484 1.02635 -0.99707 -0.99854 -3.13054 1.12923 1.02908 -1.10292 -3.12633 -3.13537 -1.00425 1.01592 1.01506 -3.13701 -1.11683 -1.00496 1.12616 -3.13686 3.13817 -1.01649 1.00551 -1.00469 1.12383 -3.13735 1.00214 3.13066 -1.13053 1.04070 3.13912 -1.04586 -1.08672 1.01170 3.10991 -3.11407 -1.01564 1.08256 0.04154 -3.10196 -2.11429 1.02539 2.20011 -0.94339 -0.04457 3.11994 3.09893 -0.01974 -3.12431 -0.02405 -0.00706 3.09319 -0.36395 2.80646 2.81916 -0.29362 -0.01302 -3.11909 3.10106 -0.00501 -0.03496 3.12758 3.13173 0.01108 -3.11175 0.02538 -0.00350 3.13363 -3.12983 0.01019 -0.00840 3.13161 0.00671 -3.13816 -3.13037 0.00795 -0.00105 -3.13936 -3.14104 0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000003 0.008232 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779156e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 14 15 10 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 31 11 12 32 13 33 14 15 16 17 18 34 18 35 36 1.8278 1.8267 1.2676 1.5453 1.5445 1.1108 1.1107 1.5457 1.1101 1.1101 1.538 1.107 1.1072 1.544 1.1095 1.1094 1.5289 1.1121 1.1117 1.1065 1.1057 1.1065 1.497 1.3688 1.093 1.469 1.0992 1.4315 1.436 1.4068 1.4043 1.4106 1.0931 1.4109 1.0928 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 29 29 30 3 3 8 10 10 12 11 11 13 12 12 14 1 1 13 2 2 13 14 14 18 15 15 18 16 16 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 8 11 11 12 32 32 13 33 33 14 15 15 13 16 16 13 17 17 18 34 34 18 35 35 17 36 36 112.9588 109.0997 109.1962 109.5352 109.5988 106.2277 113.3383 109.3478 109.258 109.2478 109.2225 106.1765 112.6771 110.0595 109.9316 109.2103 109.0938 105.6197 112.9765 109.1464 109.1832 109.5239 109.5384 106.2487 114.3647 110.6671 110.6948 107.7857 107.9561 104.886 110.97 111.5564 110.9932 107.8034 107.5628 107.7824 122.1253 122.1104 115.7642 119.9563 117.0298 123.0001 130.5831 114.4263 114.9536 127.1473 119.0708 113.7639 121.5305 114.7613 123.6802 119.9624 115.87 124.1577 119.5389 119.6267 120.834 119.0601 119.9198 121.02 119.7959 120.0556 120.1482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 3 3 8 8 10 10 32 32 11 11 33 33 12 12 15 15 12 12 14 14 1 1 13 13 2 2 13 13 14 14 34 34 15 15 35 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 29 30 31 29 30 31 29 30 31 3 11 3 11 3 11 12 32 12 32 13 33 13 33 14 15 14 15 1 16 1 16 2 17 2 17 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 179.688 -58.1701 57.6439 57.6148 179.7568 -64.4292 -58.0882 64.0537 179.8677 -179.0437 58.8017 -57.1308 -57.2154 -179.37 64.6975 58.9584 -63.1962 -179.1287 -179.6482 -57.5442 58.2026 58.1542 -179.7418 -63.995 -57.5844 64.5197 -179.7335 179.8247 -58.2228 57.6263 -57.5431 64.4095 -179.7415 57.4394 179.392 -64.759 59.6168 179.8467 -59.9342 -62.2753 57.9547 178.1737 -178.4335 -58.2035 62.0155 2.3998 -177.7117 -121.1161 58.7723 126.0808 -54.0308 -2.5325 178.7776 177.5791 -1.1108 -179.0121 -1.37 -0.4036 177.2385 -20.722 160.9222 161.6459 -16.7099 -0.7388 -178.7104 177.6911 -0.2806 -1.9946 179.196 179.4373 0.6279 -178.2983 1.4466 -0.2021 179.5427 -179.3327 0.5785 -0.479 179.4322 0.3808 -179.8052 -179.3609 0.4531 -0.0569 -179.8707 -179.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 267.06589999999983 AuxInfo=1/0/N:9,7,5,4,6,18,8,16,17,11,12,10,13,14,15,1,2,3/E:(8,9)(14,15)(16,17)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:36ClClO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s10;s11;s12;s1s13;s2s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394956 0.000000 5.045117 4.916333 0.000000 7.216651 8.569127 4.300987 0.000000 8.596094 9.685898 5.178083 1.534603 0.000000 6.306540 7.247898 2.779732 1.532825 2.530661 0.000000 9.630275 11.011029 6.636615 2.537531 1.535122 3.897996 0.000000 4.935385 6.202563 2.401604 2.535357 3.896975 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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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22404 0.97450 1.00942 1.08964 0.92235 1.79599 1.79084 1.80222 0.22721 0.22780 0.22734 0.84454 0.77760 0.91695 0.77977 0.68150 0.94792 0.74382 1.22404 0.97458 1.00934 1.09098 0.92321 1.80219 1.78783 1.79887 0.22680 0.22799 0.22751 0.92258 0.73976 0.87536 0.90512 0.62020 0.87647 1.13245 0.85922 0.97457 0.84157 1.34550 0.97419 1.08519 0.43698 0.32540 0.20354 1.17428 0.81420 0.72346 0.61343 0.86958 0.91045 0.88328 0.04683 0.18427 0.14510 1.17430 0.81422 0.72521 0.60668 0.86421 0.91300 0.88297 0.04021 0.19795 0.13930 1.17427 0.81423 0.72241 0.61816 0.85147 0.92372 0.89200 0.04350 0.22181 0.12194 1.17429 0.81427 0.72474 0.59952 0.86172 0.91310 0.88557 0.04463 0.19279 0.14893 1.17424 0.81411 0.72496 0.65106 0.88363 0.91029 0.89897 0.09202 0.23090 0.17448 1.17423 0.81433 0.72643 0.67304 0.88716 0.92091 0.91087 0.16097 0.23270 0.20910 1.17456 0.81382 0.79204 0.32350 0.94574 0.69188 0.85880 0.04803 0.14653 0.02835 1.17440 0.81389 0.76061 0.51467 0.91751 0.77941 0.92409 0.00256 0.22736 0.14975 1.17439 0.81392 0.75481 0.53847 0.91345 0.75660 0.93832 -0.00376 0.20955 0.14837 1.17428 0.81382 0.75245 0.34964 0.91430 0.89122 0.82623 -0.10533 -0.29034 0.09637 1.17436 0.81378 0.74651 0.68151 0.89358 0.84641 0.86011 0.09012 0.00179 0.23028 1.17435 0.81380 0.74614 0.68864 0.94289 0.82219 0.83679 0.10902 0.00495 0.21388 1.17434 0.81406 0.75195 0.50482 0.89003 0.93321 0.80935 0.00545 0.16116 0.21038 1.17434 0.81406 0.75207 0.50655 0.90101 0.92737 0.80497 0.06162 0.12379 0.18149 1.17439 0.81414 0.75691 0.52288 0.93185 0.89671 0.78996 0.14254 -0.02748 0.20030 0.51526 0.29660 0.51522 0.29643 0.51450 0.29154 0.51450 0.29159 0.51142 0.27053 0.51140 0.27097 0.51511 0.28925 0.51511 0.28919 0.50727 0.25414 0.50752 0.25469 0.51503 0.27104 0.51579 0.26628 0.51503 0.27103 0.51705 0.22879 0.50490 0.20672 0.51269 0.22692 0.51274 0.22730 0.51594 0.24187 -1.9761 0.8928 -2.9636 3.6722 -101.4866 -122.8623 -126.1433 0.4877 1.0774 0.9601 15.3442 -6.0316 -9.3126 0.4877 1.0774 0.9601 -128.7607 20.1457 -1.8389 10.2418 8.2012 -33.0220 3.4410 11.5907 -2.1263 9.7326 -12798.1026 -1334.2426 -554.8986 -156.7275 271.4778 -185.6473 202.6143 47.2776 223.8039 -2418.4232 -2361.3012 -311.2726 45.2369 41.4826 -66.1779 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 0 0 0 0 0 267.06589999999983 AuxInfo=1/0/N:9,7,5,4,6,18,8,16,17,11,12,10,13,14,15,1,2,3/E:(8,9)(14,15)(16,17)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:36ClClO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s10;s11;s12;s1s13;s2s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.682176 0.000000 5.537109 4.731069 0.000000 7.426945 8.893535 4.390642 0.000000 8.927757 9.927533 5.301789 1.545318 0.000000 6.619133 7.436821 2.856734 1.544479 2.575925 0.000000 9.892482 11.360530 6.775826 2.582568 1.545683 3.961240 0.000000 5.101276 6.523706 2.450592 2.565595 3.947769 1.537953 5.148063 0.000000 11.357653 12.449232 7.829015 3.960906 2.576119 5.151995 1.544031 6.488638 0.000000 4.572804 5.042751 1.267559 3.947227 5.153011 2.577394 6.495861 1.528909 7.728998 0.000000 3.194188 4.362864 2.421762 5.128114 6.472257 3.933679 7.710192 2.562856 9.033380 1.496986 0.000000 3.297225 3.077100 2.856915 6.371725 7.630428 5.056918 8.943610 3.828822 10.205330 2.482154 1.368833 0.000000 2.850653 2.831872 4.315644 7.703968 9.022761 6.461003 10.284946 5.139941 11.591541 3.906143 2.578401 1.469045 0.000000 1.827755 4.113918 5.383477 8.221905 9.644890 7.150934 10.783460 5.697814 12.175868 4.724171 3.249247 2.597477 1.431459 0.000000 4.128340 1.826735 5.069641 8.840086 10.073744 7.506855 11.403130 6.305333 12.643369 4.945638 3.803875 2.504080 1.436048 2.401673 0.000000 2.733789 4.618879 6.721797 9.608121 11.041791 8.553463 12.161154 7.094453 13.565794 6.117349 4.645433 3.883863 2.502317 1.406782 2.793984 0.000000 4.628746 2.747301 6.469338 10.149162 11.422696 8.856940 12.720736 7.598100 13.991649 6.292742 5.055929 3.823152 2.509758 2.805301 1.404303 2.441010 0.000000 4.069031 4.075491 7.186652 10.492993 11.863349 9.321013 13.067928 7.938645 14.418897 6.789777 5.395667 4.362603 2.896293 2.434257 2.426428 1.410624 1.410917 0.000000 7.382646 9.043898 4.833012 1.110831 2.178379 2.183288 2.806476 2.791997 4.244209 4.227333 5.234267 6.515429 7.766445 8.211327 8.913398 9.560154 10.177058 10.466488 0.000000 7.199862 9.280940 4.822533 1.110687 2.179525 2.184002 2.811650 2.806638 4.251888 4.239495 5.269550 6.560275 7.826354 8.193170 9.055845 9.562981 10.322479 10.548164 1.776837 0.000000 9.167474 9.978905 5.261939 2.181039 1.110080 2.806473 2.180063 4.243500 2.805156 5.283796 6.667685 7.749651 9.173039 9.843737 10.192968 11.249774 11.560468 12.042738 3.095228 2.535054 0.000000 9.307437 9.752282 5.264910 2.179857 1.110054 2.800917 2.179717 4.229315 2.800271 5.268297 6.634504 7.705847 9.116285 9.853725 10.060568 11.242269 11.424865 11.965742 2.534892 3.095147 1.775135 0.000000 6.918734 7.485767 2.762188 2.187157 2.821086 1.106978 4.265089 2.170496 5.288944 2.808121 4.226029 5.213430 6.647643 7.395462 7.644965 8.798881 9.012702 9.526780 3.102271 2.543575 2.596575 3.140139 0.000000 7.128868 7.203504 2.787909 2.185716 2.806188 1.107244 4.251171 2.169187 5.267463 2.805595 4.201071 5.174070 6.595487 7.435511 7.492946 8.816095 8.863791 9.455796 2.551001 3.101792 3.125678 2.574188 1.763924 0.000000 9.850292 11.470201 7.062990 2.806224 2.178294 4.244814 1.109470 5.256835 2.181733 6.661749 7.772624 9.037850 10.322853 10.766258 11.451136 12.114043 12.733906 13.037387 2.572311 3.129855 3.093813 2.535302 4.793086 4.444388 0.000000 9.725116 11.667124 7.063826 2.811925 2.178716 4.252031 1.109394 5.273487 2.181864 6.678444 7.806301 9.080098 10.378324 10.763257 11.572425 12.127290 12.860794 13.113874 3.131538 2.584235 2.532627 3.093830 4.458442 4.787187 1.774958 0.000000 4.719776 7.015218 3.148625 2.816386 4.263940 2.193040 5.294265 1.112118 6.700793 2.147819 2.793844 4.099320 5.283161 5.614041 6.569484 6.991534 7.791713 7.971949 3.128701 2.599647 4.467328 4.790711 2.549794 3.100196 5.458930 5.183689 0.000000 5.025202 6.719136 3.176260 2.812014 4.251334 2.193103 5.279131 1.111735 6.680368 2.149776 2.761039 4.054562 5.222391 5.670715 6.397344 7.017071 7.624119 7.891485 2.578893 3.143948 4.792118 4.438487 3.100958 2.550747 5.151129 5.464597 1.762953 0.000000 11.688828 12.348360 7.843567 4.280710 2.841485 5.305164 2.197979 6.697908 1.106467 7.843182 9.185338 10.298262 11.699970 12.375263 12.669493 13.762381 14.029441 14.537636 4.464581 4.813587 3.166345 2.612332 5.504613 5.186498 2.548618 3.108224 7.079544 6.832185 0.000000 12.073502 13.445078 8.838046 4.781032 3.539823 6.093213 2.204773 7.344397 1.105666 8.657485 9.905074 11.120202 12.476804 12.988169 13.570429 14.364934 14.899748 15.268811 4.932023 4.941313 3.821914 3.816979 6.279549 6.258857 2.529252 2.531006 7.479689 7.458341 1.787420 0.000000 11.584710 12.535815 7.847626 4.286393 2.844328 5.313727 2.198294 6.713396 1.106494 7.860241 9.216527 10.338343 11.751853 12.374898 12.782724 13.776326 14.148155 14.609143 4.811772 4.477385 2.620738 3.163098 5.217296 5.487835 3.108337 2.547459 6.870282 7.074820 1.785347 1.787203 0.000000 2.539210 5.161415 3.362441 5.141992 6.604950 4.211383 7.686245 2.688774 9.101812 2.218700 1.092958 2.167467 2.926576 3.115748 4.293833 4.477609 5.378068 5.449426 5.103247 5.148273 6.905438 6.867449 4.648289 4.619757 7.651745 7.692103 2.651039 2.604351 9.326279 9.889387 9.361687 0.000000 4.358321 2.541962 2.433545 6.512249 7.615590 5.067026 9.025063 4.098983 10.176444 2.588041 2.080015 1.099238 2.174617 3.504009 2.663138 4.662684 4.060603 4.883795 6.760429 6.806673 7.641460 7.593874 5.084936 5.036383 9.197326 9.240644 4.524688 4.475820 10.198444 11.150370 10.240864 3.086183 0.000000 2.804108 5.711917 7.539977 10.087653 11.566051 9.148131 12.597152 7.646245 14.044564 6.822001 5.334397 4.761726 3.478230 2.166588 3.886859 1.093055 3.437683 2.182939 9.999831 9.950853 11.800586 11.837197 9.421814 9.494353 12.517688 12.489814 7.422432 7.517531 14.300027 14.790565 14.277456 4.976818 5.622508 0.000000 5.721433 2.833406 7.132993 10.988357 12.204299 9.646100 13.543037 8.462026 14.767017 7.098007 5.960288 4.671207 3.486229 3.897898 2.167280 3.438619 1.092778 2.184941 11.027678 11.220000 12.321730 12.140722 9.773430 9.569131 13.565933 13.732892 8.726246 8.502170 14.751206 15.701820 14.908712 6.368369 4.714966 4.353302 0.000000 4.907765 4.923579 8.276121 11.559422 12.942171 10.406123 14.130123 9.011167 15.492822 7.881233 6.477504 5.456478 3.990365 3.427340 3.421607 2.175498 2.176754 1.094078 11.510172 11.597277 13.129392 13.047044 10.616595 10.541147 14.080526 14.162772 9.020113 8.935558 15.614583 16.332027 15.691651 6.482940 5.953990 2.518854 2.523575 0.000000 0.6934874 0.0969627 0.0858012 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 57046 LenC2= 8880 LenP2D= 27237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.41D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1576.20395638123 -1576.26542497400 -0.061468592763 -1576.52918768136 -0.263762707364 -1573.70018345706 2.829004224305 -1576.34305094666 -2.642867489609 -1576.63080183641 -0.287750889745 -1576.64138117455 -0.010579338144 -1576.64219122464 -0.000810050086 -1576.64247454988 -0.000283325243 -1576.64247909873 -0.000004548851 -1576.64266420588 -0.000185107147 -1576.64266315215 0.000001053728 -1576.64266457296 -0.000001420806 -1576.64266466287 -0.000000089905 -1576.64266471400 -0.000000051132 -1576.64266471841 -0.000000004417 -1576.64266471862 -0.000000000207 -1576.64266471862 0.000000000002 -1576.64266471866 -0.000000000042 -1576.64266472 19 1.571638574748e+03 -6.538319232321e+03 1.977448536526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.77440808e-01 3.51264390e-01 -1.16598100e+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 31 32 33 34 35 36 17 17 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 1 1 1 1 1 0.025105151 0.041452940 -0.005259475 0.012423286 -0.041703192 0.019025206 0.010870837 -0.023449507 0.072346063 -0.000549415 -0.001680809 0.005210935 0.000509982 0.001662226 -0.005083882 -0.001517297 0.000150116 -0.000478596 0.000977092 -0.000088171 0.000336031 0.009076512 -0.000042454 0.000604788 0.005633453 0.000813393 -0.002281820 -0.014653663 0.021224577 -0.065516539 0.019228824 0.001230389 -0.004790558 -0.020725197 -0.005392682 0.012555760 0.005540643 -0.002283943 0.002034436 -0.019785052 -0.019793114 -0.001598972 -0.012396697 0.025723823 -0.010679494 -0.004246662 0.007494817 -0.003918951 -0.007737161 -0.005989091 -0.000016981 -0.009521796 0.000447802 -0.003332071 0.000322509 -0.001979994 -0.001127998 0.000254581 0.002231302 0.000256713 -0.000161718 0.001954409 0.000474383 -0.000092433 -0.001839901 -0.000771541 -0.000044177 0.000156127 -0.001613204 -0.000061730 0.000817123 -0.001382290 -0.000824715 -0.001220449 -0.000373507 -0.000865338 0.001180458 0.000415429 -0.001834951 0.000355474 -0.000171180 -0.001831578 -0.000333242 -0.000442656 -0.000156092 -0.006529541 0.001771681 0.005996948 0.001252860 -0.003698071 -0.000291318 0.004224126 0.005285589 -0.002011079 0.000665884 -0.004099263 0.006078495 -0.000984153 -0.002733827 0.000162192 0.001881646 -0.000459400 -0.000645258 -0.001876890 0.000350310 -0.002227179 0.000267644 -0.000837049 0.072346063 0.013258862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1576.66194635047 -1576.66197377629 -0.000027425814 -1576.66197384557 -0.000000069278 -1576.66197388036 -0.000000034798 -1576.66197397968 -0.000000099317 -1576.66197398329 -0.000000003605 -1576.66197398346 -0.000000000177 -1576.66197398351 -0.000000000045 -1576.66197398351 -0.000000000003 -1576.66197398 9 1.570600243205e+03 -6.472856618860e+03 1.945293597952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723739 -100.719686 -18.749974 -9.995527 -9.992546 -9.984935 -9.964856 -9.943834 -9.941444 -9.940623 -9.933105 -9.918774 -9.903727 -9.886435 -9.886274 -9.885238 -9.882711 -9.876366 -9.202888 -9.198691 -7.028641 -7.024538 -7.015055 -7.014408 -7.010777 -7.010206 -0.943387 -0.844314 -0.807646 -0.768319 -0.745686 -0.727710 -0.704053 -0.689632 -0.685503 -0.650647 -0.609125 -0.581341 -0.564516 -0.545180 -0.518604 -0.509173 -0.482082 -0.480144 -0.446630 -0.443737 -0.426660 -0.422727 -0.407098 -0.403068 -0.402443 -0.386621 -0.379434 -0.368957 -0.364776 -0.357881 -0.350414 -0.342137 -0.337393 -0.329126 -0.328891 -0.326147 -0.304773 -0.297657 -0.296941 -0.286520 -0.282491 -0.279711 -0.278357 -0.277705 -0.270196 -0.268773 -0.239110 -0.227227 -0.199951 -0.116988 -0.069639 -0.054240 -0.049403 -0.008584 0.013745 0.076554 0.082420 0.091350 0.094307 0.104137 0.110240 0.113192 0.126327 0.128956 0.141020 0.147224 0.147485 0.150166 0.157256 0.165524 0.175884 0.178226 0.183003 0.184370 0.196033 0.197544 0.199840 0.208359 0.212623 0.219152 0.223952 0.225251 0.231814 0.244246 0.248086 0.254518 0.263162 0.267587 0.275998 0.279295 0.282230 0.295200 0.299277 0.304322 0.310483 0.313548 0.324028 0.329293 0.331960 0.336490 0.341823 0.349116 0.353530 0.358110 0.360792 0.362046 0.370951 0.373679 0.383637 0.389095 0.395331 0.404340 0.410916 0.431791 0.435216 0.439963 0.459944 0.461653 0.486156 0.495773 0.499189 0.507573 0.510406 0.523008 0.528102 0.530420 0.539202 0.548373 0.567157 0.578966 0.592659 0.644398 0.648818 0.669209 0.677489 0.688516 0.692591 0.710003 0.748255 0.755662 0.771809 0.778663 0.816274 0.842893 0.851767 0.865604 0.878249 0.898644 0.902413 0.926961 0.945583 0.950492 0.976284 0.994207 0.998724 1.001757 1.004435 1.014511 1.061629 1.072491 1.082751 1.086203 1.091067 1.111820 1.120637 1.144008 1.147961 1.153342 1.172980 1.181007 1.190942 1.199412 1.228384 1.281648 1.319562 1.390425 1.401619 1.407721 1.528191 1.658055 5.862434 5.866953 5.889924 5.898537 5.919771 5.945066 8.820949 8.849106 22.263041 22.450577 22.505831 22.519719 22.540309 22.568807 22.586563 22.622837 22.628650 22.655117 22.663630 22.685879 22.691260 22.739980 22.749874 41.540660 217.724349 217.760715 137.016786 137.016824 29.117255 15.955787 15.955537 15.956354 15.954651 15.955618 15.954383 15.954342 15.953677 15.953284 15.955600 15.958197 15.957790 15.958931 15.958228 15.957718 21.397967 21.398143 20.478980 20.479081 20.497222 20.497357 20.497484 20.497662 2.620103 1.818803 2.556301 2.329338 1.852851 1.377816 1.547723 1.575613 2.124228 1.448760 1.547347 1.526696 1.769228 1.540079 1.407069 1.173463 1.302816 1.389186 1.545472 1.471175 0.844065 1.672904 1.730404 1.249389 1.134253 1.128092 1.374078 1.269710 1.044279 1.575803 1.724110 1.414779 1.550309 1.460178 1.424753 1.569924 1.146257 1.259763 1.628058 2.234219 2.231904 1.095028 1.201270 2.077145 1.019361 1.482410 1.763567 1.516848 2.318336 1.622970 1.586099 2.726456 1.726385 2.740637 1.697825 1.807745 1.033707 1.036839 1.008124 1.320523 1.140177 1.263644 1.306022 1.176826 1.314182 1.171823 1.250105 1.212551 1.306972 1.348665 1.307925 1.242201 0.896423 1.281950 1.143191 1.338640 1.206051 1.555565 1.062674 1.320230 1.323119 1.335410 1.245751 1.292410 1.708915 1.575894 1.254657 1.810662 1.288939 1.404769 1.265928 1.581773 1.424332 1.377086 1.146805 1.485010 1.581084 1.559381 1.511759 1.380997 1.439914 1.923120 1.802413 1.813268 2.033628 1.572106 1.737282 2.009392 2.132265 1.495886 1.866165 1.531755 2.116242 2.081542 1.502419 2.272431 2.553874 2.023993 1.742872 2.818857 2.519217 2.848677 2.240509 2.190639 1.926323 1.674706 2.022573 2.652783 2.154283 2.616127 2.932174 2.120789 3.215832 2.789408 2.699910 2.923979 2.620457 2.301310 2.933505 2.673844 2.406121 2.664468 2.690722 2.752730 2.997272 2.807288 2.802868 3.045944 2.999866 2.790269 3.136581 3.065553 3.003967 2.664609 2.853023 3.054924 3.081444 3.075662 3.032473 2.517429 2.808706 2.703102 2.704422 2.991421 2.712551 3.308573 2.598863 2.576034 3.386802 2.577724 2.813716 2.562979 3.049780 2.649233 2.860410 2.873124 2.804925 2.981491 2.821464 5.139968 16.517568 16.516326 16.582756 16.573400 16.513176 16.510850 34.869753 34.898582 57.409173 57.412582 57.408000 57.415603 57.407432 57.406595 57.405774 57.401898 57.397882 57.394553 57.384778 57.378369 57.372382 57.394396 57.383855 105.845293 561.955916 561.998285 1.570600243205D+03 PT3904.900S 2018-03-29T15:08:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl 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 H H H H H 0.016548 0.023364 -0.178596 -0.364885 -0.358043 -0.383506 -0.359553 -0.554651 -0.709738 0.176763 -0.264264 -0.244106 0.577355 -0.338451 -0.352653 -0.254749 -0.247276 -0.202201 0.188140 0.188348 0.193957 0.193912 0.218046 0.217629 0.195638 0.195697 0.238588 0.237792 0.213928 0.217931 0.213943 0.254156 0.288383 0.260395 0.259964 0.242196 0.00000 -9.98493 -9.96486 -9.94383 -9.94144 -9.94062 -9.93310 -9.91877 -9.90373 -9.88643 -9.88627 -9.88524 -9.88271 -9.87637 -9.20289 -9.19869 -7.02864 -7.02454 -7.01506 -7.01441 -7.01078 -7.01021 -0.94339 -0.84431 -0.80765 -0.76832 -0.74569 -0.72771 -0.70405 -0.68963 -0.68550 -0.65065 -0.60912 -0.58134 -0.56452 -0.54518 -0.51860 -0.50917 -0.48208 -0.48014 -0.44663 -0.44374 -0.42666 -0.42273 -0.40710 -0.40307 -0.40244 -0.38662 -0.37943 -0.36896 -0.36478 -0.35788 -0.35041 -0.34214 -0.33739 -0.32913 -0.32889 -0.32615 -0.30477 -0.29766 -0.29694 -0.28652 -0.28249 -0.27971 -0.27836 -0.27771 -0.27020 -0.26877 -0.23911 -0.22723 -0.19995 -0.11699 -0.06964 -0.05424 -0.04940 -0.00858 0.01374 0.07655 0.08242 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0.03654 0.09705 -0.03333 0.15125 -0.39859 0.29130 -0.11448 0.64938 0.77093 0.08880 0.22081 -0.29869 -0.01363 -0.45535 -0.26751 0.26269 -0.54591 0.23980 -0.13599 -0.84353 0.57925 0.53167 -0.25277 -2.21914 -0.55094 0.00165 -0.60088 2.68597 0.51460 -0.00441 -0.01609 -0.19435 0.00571 0.15651 1.33303 -0.52997 2.63714 -0.11796 0.11301 0.00292 -0.01068 -0.08195 0.02420 -0.02990 -0.04100 -0.15491 -0.03824 -0.06123 0.04560 -0.11124 0.03262 -0.00447 -0.02464 -0.00583 0.01190 -0.00315 0.07221 -0.04013 -0.00463 0.00123 -0.05369 0.01404 0.00434 -0.03509 -0.00755 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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97488 1.00964 1.09133 0.92961 1.79680 1.79171 1.79892 0.22750 0.22833 0.22789 0.84986 0.78117 0.87146 0.83155 0.75915 0.90479 0.74384 1.22400 0.97490 1.00978 1.09192 0.93170 1.80238 1.79004 1.79488 0.22708 0.22844 0.22816 0.92109 0.76000 0.82060 0.93032 0.72637 0.82307 1.13255 0.85915 0.97697 0.86930 1.34474 0.98667 1.03112 0.45557 0.31331 0.25178 1.17431 0.81422 0.72292 0.62116 0.86159 0.90153 0.88884 0.04584 0.17076 0.15586 1.17431 0.81423 0.72474 0.61327 0.85700 0.90337 0.88996 0.03933 0.18030 0.15652 1.17428 0.81424 0.72293 0.62037 0.84460 0.91638 0.90184 0.04334 0.18995 0.14866 1.17431 0.81428 0.72433 0.60749 0.85340 0.90412 0.89120 0.04605 0.17888 0.16194 1.17426 0.81412 0.72445 0.65768 0.87495 0.90582 0.89930 0.08924 0.21044 0.18995 1.17426 0.81436 0.72496 0.68438 0.87986 0.91116 0.90772 0.16229 0.22274 0.21461 1.17465 0.81382 0.79042 0.36394 0.93561 0.71482 0.80122 0.04785 0.13020 0.05629 1.17442 0.81390 0.75550 0.55888 0.90661 0.81209 0.88388 0.01046 0.20959 0.17712 1.17440 0.81389 0.75617 0.55524 0.90188 0.80974 0.88795 -0.05493 0.20886 0.16149 1.17434 0.81386 0.75289 0.41244 0.91935 0.85529 0.83138 -0.13365 -0.22660 -0.05094 1.17451 0.81379 0.74266 0.75195 0.87639 0.80969 0.83595 0.08939 0.04767 0.16009 1.17451 0.81379 0.74441 0.72913 0.93742 0.78884 0.79522 0.09970 0.06456 0.15690 1.17437 0.81406 0.75422 0.51764 0.89136 0.88999 0.83846 -0.02322 0.18038 0.20709 1.17437 0.81407 0.75334 0.52527 0.90780 0.88384 0.83027 0.03864 0.15268 0.16567 1.17442 0.81414 0.75808 0.53010 0.94294 0.85063 0.80866 0.14172 0.05329 0.14006 0.51362 0.30334 0.51361 0.30189 0.51327 0.29622 0.51328 0.29713 0.51167 0.27071 0.51175 0.27412 0.51417 0.29249 0.51418 0.29195 0.50626 0.25691 0.50701 0.25849 0.51088 0.27868 0.51143 0.27379 0.51087 0.27853 0.51243 0.23706 0.50387 0.22062 0.51042 0.22520 0.51054 0.22346 0.51322 0.24030 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 32 33 34 35 36 Cl Cl 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 H H H H H -0.042448 -0.028576 -0.221148 -0.357020 -0.353052 -0.376598 -0.356004 -0.540212 -0.696343 0.171186 -0.302436 -0.214688 0.651620 -0.302089 -0.304475 -0.244344 -0.245949 -0.214050 0.183042 0.184492 0.190511 0.189584 0.217618 0.214132 0.193340 0.193866 0.236831 0.234503 0.210434 0.214781 0.210604 0.250510 0.275515 0.264381 0.266005 0.246476 0.00000 -1.03213541e+00 6.06850826e-01 -1.09819609e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6234 1.5425 -2.7913 4.1295 -94.5366 -124.9359 -126.7362 1.2513 0.8924 1.7888 20.8663 -9.5331 -11.3333 1.2513 0.8924 1.7888 -156.8764 25.4296 16.9120 18.9121 12.2325 -20.3077 14.3299 14.7309 4.0542 14.1776 -13140.9779 -1156.7127 -810.8161 -148.1637 207.8458 -188.7588 362.0010 61.2932 377.2746 -2557.5314 -2531.7530 -324.8656 77.6149 25.3978 -71.2931 0 -1576.661974 4.906E-9 6.927E-6 15.5135992,-7.0875931,-8.4260062,0.9302932,0.6634563,1.3299021 C01 [X(C15H18Cl2O1)] -1.0321354 0.6068508 -1.0981961 @ 0.000003696 0.000000529 0.000000133 0.000001936 0.000005222 0.000003153 0.000004108 -0.000015523 0.000028955 0.000002868 0.000000034 -0.000000388 -0.000002557 -0.000000454 -0.000002459 -0.000005349 -0.000002420 -0.000002641 0.000000171 -0.000000468 -0.000002124 0.000014805 0.000004896 0.000004000 0.000000463 -0.000004727 -0.000005430 -0.000012328 0.000019188 -0.000029075 0.000013223 -0.000002558 -0.000000532 -0.000030091 0.000005105 -0.000001988 0.000014654 -0.000011758 0.000009460 -0.000012295 0.000006586 -0.000001911 -0.000001295 0.000003695 0.000006589 0.000004561 0.000001922 0.000000750 -0.000000417 0.000005113 0.000001638 0.000001590 -0.000002039 0.000004155 -0.000001825 -0.000003199 -0.000002612 0.000001180 -0.000002836 -0.000003246 0.000001959 0.000000495 -0.000001634 -0.000001150 -0.000000882 -0.000000559 0.000002449 0.000003843 -0.000002263 -0.000001667 0.000000539 0.000002842 -0.000000945 -0.000004227 -0.000002415 0.000000727 -0.000002518 -0.000004254 -0.000004103 -0.000003826 -0.000002232 -0.000001732 -0.000003742 -0.000003108 -0.000000360 -0.000001570 -0.000001264 -0.000001026 -0.000001047 -0.000003078 0.000000233 -0.000000582 -0.000002215 0.000000981 0.000000628 0.000000287 0.000009259 0.000003277 0.000005144 -0.000000640 -0.000000471 0.000000098 -0.000000526 0.000002972 0.000005397 -0.000000557 0.000000807 0.000002828 267.06589999999983 AuxInfo=1/0/N:9,7,5,4,6,18,8,16,17,11,12,10,13,14,15,1,2,3/E:(8,9)(14,15)(16,17)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:36ClClO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s10;s11;s12;s1s13;s2s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000284650 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.06589999999983 0 1 AuxInfo=1/0/N:9,7,5,4,6,18,8,16,17,11,12,10,13,14,15,1,2,3/E:(8,9)(14,15)(16,17)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:36ClClO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s10;s11;s12;s1s13;s2s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20933.inp" -scrdir="/scratch/" chk=000284650-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284650 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 35 35 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 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| 0.000221 0.000050 0.078156 0.027873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.883407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.3007885356 232 528 232 75 75 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 36 36 36 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 0 0 0 0 0 267.06589999999983 AuxInfo=1/0/N:9,7,5,4,6,18,8,16,17,11,12,10,13,14,15,1,2,3/E:(8,9)(14,15)(16,17)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:36ClClO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s10;s11;s12;s1s13;s2s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.682176 0.000000 5.537109 4.731068 0.000000 7.426944 8.893535 4.390642 0.000000 8.927757 9.927533 5.301789 1.545318 0.000000 6.619133 7.436821 2.856734 1.544479 2.575925 0.000000 9.892482 11.360530 6.775827 2.582568 1.545683 3.961240 0.000000 5.101276 6.523706 2.450592 2.565595 3.947769 1.537953 5.148063 0.000000 11.357653 12.449233 7.829015 3.960906 2.576120 5.151996 1.544030 6.488638 0.000000 4.572804 5.042752 1.267560 3.947227 5.153010 2.577394 6.495862 1.528908 7.728998 0.000000 3.194188 4.362864 2.421762 5.128114 6.472256 3.933679 7.710192 2.562856 9.033380 1.496986 0.000000 3.297226 3.077100 2.856915 6.371725 7.630428 5.056918 8.943610 3.828822 10.205330 2.482154 1.368833 0.000000 2.850653 2.831872 4.315643 7.703968 9.022760 6.461003 10.284946 5.139940 11.591541 3.906143 2.578401 1.469045 0.000000 1.827755 4.113917 5.383476 8.221905 9.644889 7.150934 10.783460 5.697813 12.175868 4.724170 3.249247 2.597477 1.431459 0.000000 4.128340 1.826735 5.069641 8.840086 10.073744 7.506854 11.403130 6.305333 12.643369 4.945638 3.803875 2.504080 1.436049 2.401673 0.000000 2.733790 4.618878 6.721796 9.608120 11.041791 8.553463 12.161154 7.094453 13.565794 6.117349 4.645433 3.883863 2.502317 1.406782 2.793985 0.000000 4.628747 2.747301 6.469338 10.149162 11.422695 8.856940 12.720737 7.598100 13.991649 6.292742 5.055929 3.823152 2.509759 2.805301 1.404304 2.441010 0.000000 4.069031 4.075491 7.186652 10.492993 11.863349 9.321013 13.067929 7.938645 14.418897 6.789778 5.395667 4.362603 2.896293 2.434258 2.426428 1.410624 1.410917 0.000000 7.382646 9.043899 4.833013 1.110832 2.178379 2.183288 2.806476 2.791998 4.244209 4.227333 5.234267 6.515428 7.766444 8.211327 8.913398 9.560154 10.177058 10.466488 0.000000 7.199861 9.280940 4.822534 1.110687 2.179524 2.184001 2.811650 2.806638 4.251888 4.239494 5.269550 6.560275 7.826354 8.193170 9.055845 9.562981 10.322479 10.548164 1.776837 0.000000 9.167474 9.978906 5.261939 2.181040 1.110081 2.806474 2.180063 4.243500 2.805156 5.283797 6.667686 7.749651 9.173039 9.843737 10.192968 11.249774 11.560469 12.042739 3.095229 2.535055 0.000000 9.307436 9.752282 5.264910 2.179857 1.110055 2.800917 2.179716 4.229315 2.800272 5.268297 6.634503 7.705847 9.116285 9.853724 10.060567 11.242269 11.424865 11.965742 2.534892 3.095147 1.775135 0.000000 6.918734 7.485767 2.762189 2.187158 2.821085 1.106978 4.265089 2.170496 5.288944 2.808121 4.226030 5.213430 6.647643 7.395462 7.644965 8.798882 9.012703 9.526780 3.102271 2.543575 2.596575 3.140139 0.000000 7.128868 7.203505 2.787910 2.185716 2.806187 1.107244 4.251170 2.169187 5.267463 2.805596 4.201071 5.174070 6.595487 7.435511 7.492947 8.816095 8.863791 9.455797 2.551000 3.101791 3.125677 2.574187 1.763924 0.000000 9.850292 11.470201 7.062991 2.806223 2.178294 4.244814 1.109470 5.256835 2.181733 6.661749 7.772623 9.037850 10.322852 10.766258 11.451135 12.114042 12.733906 13.037387 2.572310 3.129855 3.093813 2.535301 4.793086 4.444386 0.000000 9.725115 11.667124 7.063826 2.811925 2.178716 4.252031 1.109394 5.273487 2.181865 6.678443 7.806301 9.080098 10.378323 10.763256 11.572424 12.127290 12.860794 13.113874 3.131538 2.584235 2.532627 3.093829 4.458441 4.787186 1.774957 0.000000 4.719777 7.015219 3.148625 2.816386 4.263939 2.193038 5.294265 1.112118 6.700793 2.147818 2.793844 4.099320 5.283161 5.614041 6.569484 6.991535 7.791713 7.971949 3.128701 2.599646 4.467328 4.790710 2.549793 3.100195 5.458930 5.183688 0.000000 5.025202 6.719136 3.176261 2.812014 4.251333 2.193103 5.279131 1.111735 6.680368 2.149775 2.761039 4.054562 5.222391 5.670715 6.397344 7.017071 7.624119 7.891486 2.578893 3.143948 4.792119 4.438487 3.100958 2.550746 5.151128 5.464596 1.762954 0.000000 11.688828 12.348360 7.843567 4.280710 2.841486 5.305165 2.197979 6.697909 1.106467 7.843182 9.185338 10.298262 11.699970 12.375263 12.669493 13.762381 14.029441 14.537637 4.464581 4.813588 3.166345 2.612332 5.504613 5.186498 2.548618 3.108224 7.079544 6.832185 0.000000 12.073501 13.445077 8.838046 4.781032 3.539823 6.093213 2.204772 7.344397 1.105666 8.657485 9.905073 11.120201 12.476804 12.988169 13.570429 14.364934 14.899748 15.268811 4.932023 4.941312 3.821913 3.816978 6.279549 6.258856 2.529252 2.531006 7.479688 7.458341 1.787420 0.000000 11.584710 12.535816 7.847627 4.286394 2.844329 5.313728 2.198294 6.713396 1.106494 7.860242 9.216528 10.338343 11.751853 12.374898 12.782725 13.776326 14.148156 14.609144 4.811773 4.477385 2.620738 3.163098 5.217296 5.487834 3.108338 2.547460 6.870282 7.074821 1.785347 1.787203 0.000000 2.539210 5.161415 3.362441 5.141992 6.604949 4.211382 7.686245 2.688774 9.101812 2.218699 1.092958 2.167466 2.926576 3.115748 4.293833 4.477609 5.378068 5.449426 5.103247 5.148273 6.905438 6.867449 4.648289 4.619757 7.651745 7.692103 2.651039 2.604351 9.326279 9.889386 9.361688 0.000000 4.358322 2.541962 2.433545 6.512250 7.615590 5.067026 9.025064 4.098983 10.176445 2.588042 2.080015 1.099238 2.174617 3.504009 2.663138 4.662684 4.060603 4.883795 6.760429 6.806674 7.641461 7.593875 5.084936 5.036384 9.197326 9.240644 4.524688 4.475820 10.198444 11.150370 10.240864 3.086183 0.000000 2.804109 5.711916 7.539976 10.087653 11.566050 9.148131 12.597153 7.646245 14.044564 6.822001 5.334397 4.761726 3.478230 2.166588 3.886859 1.093054 3.437682 2.182939 9.999831 9.950853 11.800586 11.837197 9.421814 9.494353 12.517688 12.489814 7.422433 7.517531 14.300027 14.790565 14.277457 4.976818 5.622507 0.000000 5.721434 2.833405 7.132992 10.988358 12.204299 9.646100 13.543038 8.462026 14.767018 7.098008 5.960288 4.671207 3.486230 3.897898 2.167280 3.438619 1.092778 2.184941 11.027678 11.220000 12.321731 12.140722 9.773431 9.569132 13.565933 13.732892 8.726246 8.502170 14.751206 15.701820 14.908712 6.368369 4.714966 4.353301 0.000000 4.907765 4.923578 8.276120 11.559421 12.942170 10.406123 14.130123 9.011167 15.492822 7.881233 6.477504 5.456478 3.990365 3.427340 3.421608 2.175498 2.176754 1.094078 11.510172 11.597277 13.129393 13.047044 10.616595 10.541147 14.080525 14.162772 9.020113 8.935558 15.614583 16.332027 15.691652 6.482940 5.953990 2.518853 2.523575 0.000000 C15H18Cl2O 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 0 0 0 0 0 267.06589999999983 AuxInfo=1/0/N:9,7,5,4,6,18,8,16,17,11,12,10,13,14,15,1,2,3/E:(8,9)(14,15)(16,17)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:36ClClO1CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s10;s11;s12;s1s13;s2s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6934874 0.0969627 0.0858012 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= 57046 LenC2= 8880 LenP2D= 27237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.41D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 213 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1576.24019533249 -1575.66486164461 0.575333687885 -1576.03856531695 -0.373703672341 -1575.58235406686 0.456211250091 -1576.64401235834 -1.061658291476 -1576.61875118531 0.025261173029 -1576.65985544137 -0.041104256060 -1576.66180569345 -0.001950252079 -1576.66186780532 -0.000062111870 -1576.66189747343 -0.000029668110 -1576.66200514362 -0.000107670195 -1576.66199106371 0.000014079916 -1576.66200641271 -0.000015349009 -1576.66200699310 -0.000000580380 -1576.66200705948 -0.000000066382 -1576.66200707909 -0.000000019616 -1576.66200708039 -0.000000001301 -1576.66200708047 -0.000000000077 -1576.66200708052 -0.000000000045 -1576.66200708 19 1.570600003326e+03 -6.472856089652e+03 1.945293290710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605274. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 7.10D+02 2.20D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.03D+02 3.11D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.19D-01 1.15D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.87D-04 2.95D-03. 68 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.42D-07 3.43D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.20D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.69D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 512 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.649 1.765 195.569 9.529 2.547 101.181 501.133 3.088 398.204 25.450 10.753 168.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1934.100S 2018-03-29T15:16:29.000+02:00 -100.72373 -100.71969 -18.74997 -9.99553 -9.99255 -9.98494 -9.96486 -9.94384 -9.94144 -9.94062 -9.93312 -9.91879 -9.90373 -9.88644 -9.88628 -9.88524 -9.88272 -9.87637 -9.20288 -9.19870 -7.02863 -7.02455 -7.01505 -7.01440 -7.01078 -7.01021 -0.94339 -0.84431 -0.80765 -0.76832 -0.74569 -0.72771 -0.70406 -0.68963 -0.68550 -0.65065 -0.60913 -0.58134 -0.56452 -0.54518 -0.51860 -0.50918 -0.48208 -0.48015 -0.44663 -0.44374 -0.42667 -0.42273 -0.40710 -0.40307 -0.40245 -0.38662 -0.37944 -0.36896 -0.36478 -0.35788 -0.35041 -0.34214 -0.33740 -0.32913 -0.32889 -0.32615 -0.30478 -0.29766 -0.29694 -0.28652 -0.28249 -0.27971 -0.27836 -0.27771 -0.27020 -0.26878 -0.23911 -0.22723 -0.19995 -0.11699 -0.06964 -0.05424 -0.04940 -0.00858 0.01374 0.07655 0.08242 0.09135 0.09431 0.10414 0.11024 0.11319 0.12633 0.12895 0.14102 0.14723 0.14748 0.15017 0.15726 0.16552 0.17588 0.17822 0.18300 0.18437 0.19603 0.19754 0.19984 0.20835 0.21260 0.21915 0.22395 0.22524 0.23182 0.24425 0.24808 0.25451 0.26317 0.26759 0.27595 0.27929 0.28222 0.29520 0.29929 0.30431 0.31047 0.31354 0.32401 0.32927 0.33196 0.33647 0.34183 0.34911 0.35352 0.35812 0.36080 0.36204 0.37095 0.37368 0.38363 0.38909 0.39533 0.40434 0.41092 0.43178 0.43522 0.43996 0.45994 0.46166 0.48613 0.49577 0.49917 0.50756 0.51040 0.52300 0.52812 0.53041 0.53919 0.54838 0.56715 0.57897 0.59266 0.64440 0.64880 0.66920 0.67749 0.68850 0.69257 0.70996 0.74824 0.75567 0.77181 0.77861 0.81628 0.84287 0.85177 0.86560 0.87825 0.89865 0.90242 0.92696 0.94557 0.95047 0.97627 0.99420 0.99873 1.00175 1.00443 1.01451 1.06162 1.07249 1.08271 1.08619 1.09106 1.11182 1.12065 1.14401 1.14796 1.15334 1.17299 1.18100 1.19094 1.19940 1.22840 1.28163 1.31956 1.39040 1.40161 1.40770 1.52818 1.65807 5.86246 5.86697 5.88993 5.89851 5.91976 5.94508 8.82093 8.84911 22.26304 22.45057 22.50583 22.51971 22.54031 22.56880 22.58655 22.62283 22.62865 22.65511 22.66362 22.68587 22.69125 22.73997 22.74987 41.54066 217.72434 217.76072 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 32 33 34 35 36 Cl Cl 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 H H H H H -0.042412 -0.028600 -0.221143 -0.357059 -0.353091 -0.376674 -0.356066 -0.540186 -0.696292 0.171165 -0.302380 -0.214815 0.651659 -0.302139 -0.304441 -0.244336 -0.245973 -0.214020 0.183062 0.184511 0.190528 0.189602 0.217641 0.214155 0.193357 0.193886 0.236842 0.234506 0.210427 0.214773 0.210593 0.250524 0.275523 0.264387 0.266020 0.246467 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 Cl O C C C C C C C C C C C C C C C -0.042412 -0.028600 -0.221143 0.010514 0.027038 0.055122 0.031177 -0.068838 -0.060499 0.171165 -0.051856 0.060708 0.651659 -0.302139 -0.304441 0.020051 0.020048 0.032447 0.00000 1.00008489e+00 1.18802410e+00 4.77810316e-01 3.05649266e+02 1.76476992e+00 1.95569371e+02 9.52932328e+00 2.54696353e+00 1.01181357e+02 -2.8902 -0.0017 -0.0016 -0.0002 2.4813 4.8286 16.1419 30.3193 34.0978 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6429 30.2342 33.6764 50.5122 55.9772 71.7408 85.5698 111.8937 125.2056 131.0825 145.8188 165.4332 175.8082 190.1933 222.6238 228.5761 246.8272 284.2478 304.6119 342.5900 368.7511 394.9160 426.8814 451.3836 495.5704 524.9205 538.4617 553.8654 592.3801 696.6609 714.0673 722.8353 727.3110 736.6814 778.2840 788.9382 829.5066 862.5084 889.9544 897.8754 899.6044 926.3173 969.3140 977.7458 1009.1221 1015.9029 1024.5812 1044.8062 1070.4974 1072.4234 1082.2623 1093.3032 1095.8042 1131.4107 1145.6840 1176.6733 1190.3740 1229.0355 1234.4117 1237.2197 1275.4718 1277.4190 1286.4963 1292.9726 1299.1487 1323.4274 1335.5674 1356.8675 1360.8087 1364.1281 1390.9019 1414.4463 1426.0506 1427.4702 1462.0402 1464.9058 1472.2409 1476.8685 1481.0714 1489.0414 1549.9347 1566.4060 1586.4351 1646.8231 2945.7160 2949.4847 2957.0293 2967.4114 2972.2712 2986.2653 2988.5757 2992.7424 3003.3386 3029.6757 3054.6887 3068.6103 3070.8477 3106.0091 3155.6355 3173.0865 3175.8943 3186.9642 6.5462 5.7805 3.2323 5.5537 1.8927 3.5805 3.4705 1.8152 4.2228 3.8300 2.3009 3.1401 4.8123 4.4752 11.3301 1.1330 7.7850 5.0222 3.9797 4.2403 9.9142 7.5683 4.2273 3.3823 2.7904 5.4630 4.5518 2.6750 7.5345 5.5480 1.5573 1.5123 5.8912 1.2885 1.3778 1.3586 5.1611 1.4806 1.9069 1.6127 1.3521 4.7266 1.3421 1.2477 3.3748 1.1352 4.1578 5.8413 2.7975 2.4038 2.1698 1.5430 1.7147 2.7146 1.7664 1.2622 1.6680 1.5779 1.6577 1.3368 1.1662 1.3009 1.0886 1.0989 1.6398 1.6716 1.6014 1.6596 2.0270 2.1984 1.2182 2.5071 2.6841 1.1368 1.0727 1.0736 1.0717 1.0425 1.0773 1.0891 6.3182 8.1324 7.6474 5.8969 1.0602 1.0592 1.0589 1.0591 1.0364 1.0965 1.0974 1.0603 1.1014 1.1041 1.1031 1.1005 1.0994 1.0874 1.0877 1.0916 1.0931 1.0998 0.0009 0.0031 0.0022 0.0083 0.0035 0.0109 0.0150 0.0134 0.0390 0.0388 0.0288 0.0506 0.0876 0.0954 0.3308 0.0349 0.2794 0.2391 0.2176 0.2932 0.7943 0.6954 0.4539 0.4060 0.4038 0.8869 0.7776 0.4835 1.5578 1.5864 0.4679 0.4656 1.8361 0.4120 0.4917 0.4982 2.0923 0.6490 0.8898 0.7660 0.6447 2.3896 0.7429 0.7028 2.0248 0.6903 2.5716 3.7569 1.8888 1.6289 1.4974 1.0867 1.2131 2.0473 1.3660 1.0296 1.3925 1.4043 1.4882 1.2056 1.1178 1.2507 1.0615 1.0824 1.6306 1.7249 1.6830 1.8002 2.2116 2.4103 1.3885 2.9552 3.2161 1.3648 1.3510 1.3574 1.3686 1.3396 1.3924 1.4228 8.9428 11.7565 11.3398 9.4226 5.4203 5.4293 5.4554 5.4949 5.3947 5.7614 5.7751 5.5952 5.8533 5.9712 6.0645 6.1058 6.1082 6.1805 6.3814 6.4757 6.4961 6.5813 1.8894 0.5056 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