Gaussian 09 GINC-KIMIK2024 CBGUSER 000252024 EM64L-G09RevD.01 8-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 257.58569999999986 0 1 AuxInfo=1/0/N:8,18,16,17,13,14,15,11,7,10,9,12,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:32ClOOO1O1NCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s4s7;s6;s3;s2s5s6;s10;s10;s1s11;s13;s14;s16s17;s7;s8;s8;s8;s11;s11;s6;s13;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23874.inp" -scrdir="/scratch/" chk=000252024.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 000252024 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 35 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 15 7 12 9 11 9 12 10 12 25 8 9 19 20 21 22 13 14 15 23 24 16 26 17 27 28 29 18 30 18 31 32 1.7862 1.4546 1.4002 1.3797 1.4525 1.2025 1.2103 1.4344 1.3909 1.0259 1.5142 1.5345 1.1186 1.1032 1.0981 1.1009 1.4096 1.4043 1.5192 1.1081 1.1065 1.3954 1.0869 1.396 1.0946 1.1113 1.1063 1.399 1.0901 1.3985 1.0906 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 10 10 12 2 2 2 8 8 9 7 7 7 20 20 21 3 3 4 6 6 13 3 3 3 15 15 23 2 2 5 10 10 16 10 10 17 1 1 1 11 11 28 13 13 18 14 14 18 16 16 17 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 12 11 12 25 25 8 9 19 9 19 19 20 21 22 21 22 22 4 7 7 13 14 14 15 23 24 23 24 24 5 6 6 16 26 26 17 27 27 11 28 29 28 29 29 18 30 30 18 31 31 17 32 32 116.2417 118.2776 124.5292 117.7844 117.6603 104.6982 106.9633 109.8038 110.7433 113.8891 110.3758 111.0534 111.4194 111.5676 108.1324 107.558 106.9074 122.5599 106.5956 130.843 117.003 122.1211 120.8755 109.6746 101.0318 109.1652 113.2539 112.0498 111.0612 122.606 106.5595 130.8203 118.9957 121.0842 119.92 119.0037 120.7809 120.2152 108.682 107.7543 108.3769 111.5665 111.9768 108.3495 120.6148 119.4883 119.8969 120.7132 119.3437 119.9431 119.797 120.0826 120.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 11 11 9 9 9 12 12 25 25 10 10 25 25 2 2 2 9 9 9 19 19 19 2 2 8 8 19 19 6 6 14 14 6 6 13 13 3 3 3 23 23 23 24 24 24 10 10 26 26 10 10 27 27 13 13 30 30 14 14 31 31 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 12 12 9 9 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 19 5 6 4 7 15 23 24 13 14 13 14 2 5 2 5 20 21 22 20 21 22 20 21 22 3 4 3 4 3 4 16 26 16 26 17 27 17 27 1 28 29 1 28 29 1 28 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 153.6662 -88.7637 31.0205 -6.62 174.6157 -4.7535 174.8383 -71.4512 168.7547 51.6658 179.4603 -0.7602 1.3683 -178.8522 178.2749 -0.3495 -3.6309 177.7447 164.9283 -74.4597 44.9455 49.9747 170.5867 -70.008 -75.1206 45.4914 164.8967 173.0471 -7.4077 -73.4258 106.1194 53.6312 -126.8236 179.7237 -0.3704 -0.0588 179.8471 -179.71 0.4513 0.0611 -179.7775 -51.7587 66.9121 -171.4504 60.2551 178.9259 -59.4366 -173.1568 -54.4861 67.1514 0.0003 179.9745 -179.9067 0.0676 -0.0051 -179.9712 179.8345 -0.1317 0.0548 179.996 -179.9194 0.0218 -0.0524 -179.9936 179.9135 -0.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8227 LenP2D= 26094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.40D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00278 0.00515 0.00777 0.00967 0.01233 0.01523 0.01717 0.01776 0.01778 0.02010 0.02058 0.02084 0.02106 0.02109 0.02118 0.02126 0.02129 0.02319 0.04148 0.05024 0.05138 0.05237 0.05702 0.05773 0.05794 0.05890 0.05955 0.06778 0.07752 0.11686 0.14138 0.15333 0.15468 0.15998 0.16000 0.16000 0.16003 0.16005 0.16011 0.16028 0.16053 0.16103 0.16487 0.18967 0.21759 0.22001 0.22057 0.22766 0.23015 0.23282 0.23771 0.24962 0.25006 0.25080 0.25382 0.25961 0.28080 0.29054 0.30556 0.31561 0.31933 0.32248 0.32732 0.32962 0.32994 0.33130 0.33361 0.33612 0.33888 0.34736 0.34763 0.34824 0.35124 0.35169 0.37746 0.39332 0.41077 0.41562 0.43244 0.43962 0.44961 0.45552 0.45940 0.46017 0.46928 0.49862 0.51529 0.89259 1.02093 RFO step: Lambda=-5.52690828D-08. 1 2 3 0.00197730 0.00000152 0.00000000 0.00000073 0.00000010 0.00000010 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 A53 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 3.56393 2.78105 2.68571 2.63994 2.80540 2.35685 2.37122 2.68949 2.60584 1.93218 2.90099 2.90354 2.08819 2.08323 2.08325 2.08473 2.68431 2.68276 2.87826 2.07878 2.09213 2.66333 2.07410 2.66753 2.06337 2.07560 2.08068 2.67304 2.07033 2.67159 2.07078 2.06926 2.00418 2.02922 2.23041 2.04933 2.00325 1.86731 1.90932 1.91255 1.94696 1.94574 1.88186 1.91582 1.91222 1.93239 1.90558 1.90129 1.89622 2.16625 1.89614 2.22052 2.04682 2.14393 2.09243 1.96203 1.81841 1.90120 1.95417 1.89823 1.92859 2.15919 1.87565 2.24816 2.09706 2.09339 2.09273 2.08032 2.08933 2.11353 1.94318 1.85518 1.84472 1.96039 1.92588 1.92999 2.10026 2.08470 2.09822 2.11596 2.07516 2.09206 2.08034 2.10028 2.10257 2.89182 -1.27979 0.77988 -0.12026 3.04004 -0.02908 3.08871 -1.34447 2.81915 0.76067 3.12755 -0.01510 0.00855 -3.13409 3.10495 -0.01668 -0.05874 3.10282 3.12313 -1.06770 1.02341 1.03562 3.12797 -1.06410 -1.06931 1.02304 3.11416 2.97117 -0.19517 -1.24953 1.86732 0.89240 -2.27394 3.14047 -0.00300 -0.00010 3.13961 -3.13995 0.00558 0.00056 -3.13709 -1.09013 0.98816 -3.13283 0.94995 3.02824 -1.09274 3.08621 -1.11868 1.04352 -0.00047 3.14045 -3.14019 0.00074 -0.00046 -3.14103 3.13714 -0.00344 0.00058 3.14117 -3.14034 0.00026 -0.00011 -3.14070 3.14046 -0.00014 0.00005 -0.00002 -0.00005 -0.00005 -0.00004 -0.00003 0.00003 0.00003 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0.00001 0.00000 -0.00001 0.00001 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 -0.00004 -0.00002 -0.00005 -0.00006 -0.00006 0.00000 0.00005 -0.00001 -0.00007 0.00004 -0.00001 -0.00020 0.00005 0.00002 -0.00004 -0.00005 -0.00002 0.00000 -0.00006 0.00002 0.00001 -0.00005 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00006 -0.00001 -0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00016 0.00016 0.00007 -0.00015 -0.00001 0.00011 -0.00009 0.00001 -0.00003 0.00002 0.00007 0.00004 -0.00005 0.00001 0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00013 -0.00007 0.00003 0.00010 0.00004 -0.00014 0.00004 0.00010 0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00005 -0.00008 0.00000 0.00005 -0.00002 0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00167 0.00148 0.00175 -0.00010 -0.00011 0.00044 -0.00009 0.00048 0.00052 0.00058 -0.00021 -0.00011 -0.00024 -0.00014 0.00036 0.00035 0.00039 0.00038 0.00024 0.00021 0.00024 0.00024 0.00021 0.00024 0.00022 0.00018 0.00021 -0.00104 -0.00160 -0.00124 -0.00180 -0.00128 -0.00184 0.00012 0.00005 0.00002 -0.00006 -0.00011 -0.00015 0.00000 -0.00004 0.00016 0.00005 0.00020 0.00003 -0.00007 0.00008 0.00016 0.00006 0.00021 -0.00003 -0.00003 0.00004 0.00004 0.00000 -0.00002 0.00004 0.00002 0.00003 0.00004 0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00016 0.00001 -0.00006 -0.00005 -0.00003 0.00001 0.00005 0.00003 0.00000 -0.00001 0.00010 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00004 0.00006 0.00004 -0.00005 0.00000 -0.00006 0.00010 -0.00011 0.00004 -0.00004 0.00007 0.00009 0.00005 -0.00010 -0.00003 -0.00002 0.00002 -0.00007 0.00008 0.00000 -0.00002 0.00001 0.00001 0.00007 0.00004 -0.00001 -0.00005 -0.00001 -0.00005 -0.00007 0.00009 -0.00003 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-0.00001 -0.00002 0.00000 0.00008 0.00007 -0.00007 0.00000 -0.00022 0.00025 -0.00004 -0.00011 -0.00006 0.00018 -0.00001 0.00006 -0.00014 -0.00002 0.00005 0.00006 -0.00012 0.00009 0.00003 0.00000 0.00002 -0.00002 0.00010 -0.00009 -0.00008 -0.00003 0.00009 -0.00001 -0.00021 0.00013 0.00007 0.00000 -0.00003 0.00002 0.00001 -0.00007 0.00007 -0.00016 -0.00012 -0.00005 0.00019 -0.00005 0.00018 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00143 0.00132 0.00166 -0.00017 -0.00018 0.00021 -0.00013 0.00139 0.00142 0.00152 -0.00040 -0.00043 -0.00013 -0.00016 0.00073 0.00073 0.00047 0.00046 -0.00069 -0.00068 -0.00066 -0.00079 -0.00079 -0.00077 -0.00091 -0.00090 -0.00088 -0.00218 -0.00253 -0.00235 -0.00271 -0.00237 -0.00273 0.00003 0.00002 0.00006 0.00005 -0.00006 -0.00011 -0.00009 -0.00014 0.00031 0.00017 0.00050 0.00025 0.00011 0.00044 0.00028 0.00014 0.00047 0.00002 0.00000 0.00003 0.00001 0.00005 0.00004 0.00010 0.00009 -0.00006 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00003 0.00000 3.56405 2.78103 2.68559 2.63982 2.80531 2.35686 2.37132 2.68951 2.60576 1.93221 2.90109 2.90333 2.08822 2.08324 2.08320 2.08470 2.68429 2.68278 2.87818 2.07881 2.09214 2.66329 2.07408 2.66747 2.06337 2.07558 2.08066 2.67300 2.07031 2.67155 2.07077 2.06924 2.00418 2.02930 2.23048 2.04926 2.00325 1.86709 1.90957 1.91251 1.94686 1.94568 1.88203 1.91581 1.91227 1.93226 1.90556 1.90134 1.89628 2.16613 1.89622 2.22055 2.04683 2.14395 2.09240 1.96213 1.81832 1.90112 1.95415 1.89832 1.92858 2.15898 1.87579 2.24823 2.09707 2.09336 2.09276 2.08033 2.08925 2.11360 1.94302 1.85506 1.84467 1.96058 1.92583 1.93017 2.10027 2.08470 2.09822 2.11596 2.07516 2.09206 2.08034 2.10027 2.10257 2.89325 -1.27848 0.78154 -0.12043 3.03986 -0.02887 3.08858 -1.34308 2.82057 0.76218 3.12715 -0.01553 0.00842 -3.13425 3.10568 -0.01595 -0.05827 3.10328 3.12245 -1.06838 1.02275 1.03483 3.12718 -1.06487 -1.07021 1.02214 3.11328 2.96899 -0.19770 -1.25188 1.86461 0.89002 -2.27667 3.14050 -0.00298 -0.00004 3.13966 -3.14001 0.00547 0.00047 -3.13723 -1.08982 0.98833 -3.13232 0.95020 3.02835 -1.09230 3.08650 -1.11854 1.04399 -0.00045 3.14045 -3.14016 0.00074 -0.00041 -3.14099 3.13723 -0.00335 0.00052 3.14115 -3.14038 0.00025 -0.00008 -3.14071 3.14049 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000013 0.006232 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.242670e-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 3 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 15 7 12 9 11 9 12 10 12 25 8 9 19 20 21 22 13 14 15 23 24 16 26 17 27 28 29 18 30 18 31 32 1.886 1.4717 1.4212 1.397 1.4846 1.2472 1.2548 1.4232 1.3789 1.0225 1.5351 1.5365 1.105 1.1024 1.1024 1.1032 1.4205 1.4197 1.5231 1.1 1.1071 1.4094 1.0976 1.4116 1.0919 1.0984 1.101 1.4145 1.0956 1.4137 1.0958 1.095 -DE/DX = 0.0001|-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 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 7 9 10 10 12 2 2 2 8 8 9 7 7 7 20 20 21 3 3 4 6 6 13 3 3 3 15 15 23 2 2 5 10 10 16 10 10 17 1 1 1 11 11 28 13 13 18 14 14 18 16 16 17 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 12 11 12 25 25 8 9 19 9 19 19 20 21 22 21 22 22 4 7 7 13 14 14 15 23 24 23 24 24 5 6 6 16 26 26 17 27 27 11 28 29 28 29 29 18 30 30 18 31 31 17 32 32 114.831 116.2658 127.7929 117.418 114.7778 106.9887 109.3961 109.581 111.5529 111.4828 107.8224 109.7681 109.562 110.718 109.1814 108.9359 108.6457 124.1171 108.6406 127.2263 117.2744 122.8384 119.8872 112.4159 104.1872 108.9305 111.9658 108.7608 110.5002 123.7124 107.4671 128.8103 120.1529 119.9423 119.9047 119.1935 119.7096 121.0964 111.336 106.2941 105.6949 112.3223 110.3447 110.5804 120.336 119.4447 120.2192 121.2359 118.8981 119.866 119.1944 120.3373 120.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 11 11 9 9 9 12 12 25 25 10 10 25 25 2 2 2 9 9 9 19 19 19 2 2 8 8 19 19 6 6 14 14 6 6 13 13 3 3 3 23 23 23 24 24 24 10 10 26 26 10 10 27 27 13 13 30 30 14 14 31 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 12 12 9 9 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 19 5 6 4 7 15 23 24 13 14 13 14 2 5 2 5 20 21 22 20 21 22 20 21 22 3 4 3 4 3 4 16 26 16 26 17 27 17 27 1 28 29 1 28 29 1 28 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 165.6891 -73.3268 44.6841 -6.8905 174.1812 -1.6663 176.9703 -77.0324 161.5256 43.583 179.1952 -0.8652 0.4899 -179.5704 177.9004 -0.9555 -3.3654 177.7786 178.9423 -61.1749 58.6372 59.3366 179.2195 -60.9685 -61.2669 58.616 178.428 170.2354 -11.1822 -71.5929 106.9895 51.1307 -130.2869 179.9356 -0.172 -0.0059 179.8864 -179.906 0.3199 0.0321 -179.742 -62.4599 56.6175 -179.4977 54.4282 173.5056 -62.6096 176.827 -64.0956 59.7892 -0.0271 179.9345 -179.9194 0.0421 -0.0261 -179.9679 179.7447 -0.1971 0.0331 179.9759 -179.9282 0.0146 -0.0063 -179.9491 179.9349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.58569999999986 AuxInfo=1/0/N:8,18,16,17,13,14,15,11,7,10,9,12,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:32ClOOO1O1NCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s4s7;s6;s3;s2s5s6;s10;s10;s1s11;s13;s14;s16s17;s7;s8;s8;s8;s11;s11;s6;s13;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525634 0.000000 2.920111 3.587855 0.000000 4.077868 2.791030 2.266157 0.000000 6.859697 2.291687 4.193374 3.730289 0.000000 7.624450 2.237271 5.487538 4.164295 2.366558 0.000000 4.391030 1.454636 2.338270 2.492836 2.713873 3.591115 0.000000 3.937021 2.350868 2.959858 3.422264 4.078091 4.548002 1.514222 0.000000 3.636962 2.402713 1.379694 1.202534 3.349828 4.230655 1.534470 2.508659 0.000000 8.961252 3.625486 6.662948 5.302997 3.006950 1.434397 4.893683 5.933799 5.455646 0.000000 2.690153 4.825920 1.452484 2.729577 5.341520 6.567057 3.718328 4.253046 2.431464 7.675577 0.000000 6.642237 1.400184 4.290029 3.388435 1.210337 1.390938 2.424381 3.614010 3.163778 2.500803 5.461282 0.000000 9.920345 4.634175 7.824399 6.250196 4.393337 2.424976 6.014707 6.897499 6.540958 1.409596 8.787441 3.736903 0.000000 9.480429 4.327107 6.909374 5.808880 2.892356 2.484292 5.346580 6.556484 5.867994 1.404318 7.892521 2.969866 2.447600 0.000000 1.786235 5.303744 2.429688 3.079674 6.326442 7.127423 4.316893 4.452468 3.044419 8.338634 1.519168 6.185588 9.302283 8.770781 0.000000 11.227384 5.942379 9.015144 7.453536 5.359733 3.706133 7.276481 8.225578 7.770445 2.416845 9.938912 4.912200 1.395424 2.806721 10.529084 0.000000 10.845289 5.708810 8.242830 7.091812 4.232177 3.744400 6.741078 7.945155 7.219679 2.412891 9.166507 4.363608 2.804584 1.396007 10.068137 2.420194 0.000000 11.652434 6.398138 9.205809 7.826436 5.301593 4.224730 7.593876 8.690395 8.071095 2.791307 10.114676 5.170184 2.427467 2.428770 10.880979 1.398956 1.398508 0.000000 4.953784 2.114196 2.564502 3.227522 2.337156 3.878410 1.118611 2.217216 2.191154 5.000717 3.983213 2.536790 6.257535 5.176556 4.879306 7.413388 6.537356 7.539511 0.000000 3.068892 3.321724 2.622282 3.686477 4.822890 5.553993 2.170269 1.103182 2.690919 6.926955 3.770425 4.525141 7.933781 7.467613 3.881474 9.253409 8.861681 9.670550 2.674231 0.000000 4.829491 2.733536 3.863863 4.412556 4.265922 4.711533 2.170993 1.098118 3.470451 6.029535 5.219451 3.838869 6.973314 6.622964 5.494911 8.266983 7.977131 8.713941 2.496760 1.782386 0.000000 4.025133 2.494725 3.542326 3.444906 4.609774 4.541151 2.174942 1.100882 2.857651 5.971834 4.651934 3.888227 6.754128 6.797862 4.537860 8.130492 8.166586 8.758921 3.121234 1.778116 1.766625 0.000000 2.930052 5.563611 1.988347 3.757371 5.870542 7.355476 4.309700 4.756597 3.259641 8.435516 1.108086 6.149825 9.619643 8.533246 2.205660 10.743681 9.794373 10.828664 4.344172 4.111489 5.606368 5.312333 0.000000 3.693881 4.978079 2.095065 2.590200 5.195127 6.411539 4.087673 4.909198 2.662916 7.381908 1.106499 5.382186 8.478414 7.514989 2.189594 9.545899 8.711509 9.656352 4.315241 4.616902 5.882633 5.262251 1.825768 0.000000 7.498274 2.308393 5.698224 4.208061 3.224082 1.025883 3.757549 4.445166 4.369768 2.117030 6.745819 2.076534 2.576398 3.386543 7.091453 3.967206 4.529144 4.765651 4.287728 5.484102 4.636290 4.195999 7.608010 6.661263 0.000000 9.764619 4.633995 7.935043 6.247154 4.912941 2.644936 6.075740 6.774411 6.594914 2.179550 8.884580 4.035827 1.086927 3.436128 9.227188 2.154455 3.891487 3.409980 6.488666 7.827222 6.867112 6.464241 9.777156 8.641229 2.351365 0.000000 8.949370 4.069236 6.241922 5.434051 2.170377 2.740975 4.836518 6.139020 5.349121 2.178011 7.235693 2.672415 3.442146 1.094646 8.245932 3.901359 2.164521 3.420067 4.485185 6.960248 6.216505 6.540513 7.777746 6.873534 3.755169 4.346239 0.000000 2.374102 4.887728 2.769573 2.533437 6.116641 6.567941 4.167222 4.336137 2.850143 7.779696 2.187261 5.797842 8.626965 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0.75070 0.58020 0.84672 0.88049 0.86886 0.11062 0.09320 0.14945 1.17443 0.81428 0.79985 0.12052 0.83908 0.84730 0.81827 0.09401 0.09187 0.13222 1.17431 0.81411 0.74810 0.53227 0.91456 0.90356 0.82768 0.11576 0.20092 0.22462 1.17431 0.81409 0.75028 0.54221 0.94126 0.88477 0.81979 0.08108 0.12345 0.22159 1.17432 0.81419 0.73122 0.75998 0.92644 0.84983 0.87105 0.23393 0.14239 0.12750 1.17439 0.81414 0.75744 0.50115 0.91854 0.89676 0.80385 0.05484 0.06524 0.20931 1.17439 0.81409 0.75629 0.52262 0.91319 0.90774 0.79710 -0.01853 0.16222 0.19455 1.17437 0.81417 0.75391 0.51347 0.93210 0.88762 0.80807 0.15216 0.04414 0.17921 0.49873 0.22493 0.50476 0.24469 0.51111 0.25162 0.50795 0.25544 0.50974 0.23845 0.50801 0.25210 0.48665 0.17977 0.51952 0.24851 0.50594 0.19518 0.50268 0.19336 0.50679 0.21750 0.51881 0.25194 0.51826 0.25111 0.51932 0.24859 0.6561 -0.4355 -1.0712 1.3295 -99.0901 -104.7019 -112.4800 10.5005 -2.2459 -0.4986 6.3339 0.7221 -7.0560 10.5005 -2.2459 -0.4986 -204.3129 37.0693 14.4398 -52.9039 75.7369 -53.9354 -25.9379 6.4241 -0.8616 -30.7232 -9743.6987 -714.2362 -577.9151 448.9160 -4.7187 190.4989 45.5462 71.9530 23.2911 -1671.4542 -1712.7519 -212.2904 8.0415 35.2094 74.9983 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 0 257.58569999999986 AuxInfo=1/0/N:8,18,16,17,13,14,15,11,7,10,9,12,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:32ClOOO1O1NCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s4s7;s6;s3;s2s5s6;s10;s10;s1s11;s13;s14;s16s17;s7;s8;s8;s8;s11;s11;s6;s13;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.179327 0.000000 3.231525 3.662030 0.000000 4.549438 2.816973 2.336999 0.000000 7.143898 2.360924 4.001450 3.390306 0.000000 8.185252 2.257840 5.469939 4.043398 2.375906 0.000000 4.954110 1.471670 2.384228 2.496971 2.754856 3.609357 0.000000 4.583098 2.417164 3.014006 3.464700 4.223216 4.661851 1.535140 0.000000 4.101691 2.455298 1.396994 1.247191 3.128453 4.194073 1.536489 2.539774 0.000000 9.437734 3.649681 6.607039 5.111023 3.041146 1.423218 4.921791 6.057553 5.381376 0.000000 2.822572 4.896575 1.484552 2.769862 5.020569 6.484957 3.773623 4.350717 2.447662 7.513689 0.000000 7.108700 1.421215 4.221769 3.187506 1.254798 1.378949 2.437691 3.718117 3.056375 2.516421 5.321459 0.000000 10.463949 4.640368 7.809346 6.122953 4.435472 2.428198 6.032338 6.997181 6.510075 1.420476 8.688287 3.748920 0.000000 9.856604 4.410667 6.821767 5.548993 2.966271 2.496449 5.433074 6.749380 5.765200 1.419655 7.641234 3.039885 2.458226 0.000000 1.885951 5.499705 2.499643 3.213220 6.116283 7.184603 4.460384 4.646094 3.156240 8.298311 1.523108 6.162261 9.332878 8.620286 0.000000 11.736583 5.979163 9.001542 7.306589 5.437414 3.728316 7.327603 8.360404 7.741205 2.452613 9.811766 4.959011 1.409374 2.835849 10.515866 0.000000 11.202204 5.801051 8.164842 6.834377 4.328161 3.766920 6.844360 8.154169 7.129130 2.441917 8.904051 4.446887 2.815992 1.411598 9.892986 2.439343 0.000000 12.082739 6.476963 9.167818 7.625557 5.403568 4.259224 7.686662 8.879968 8.019523 2.837331 9.917454 5.250063 2.449689 2.461914 10.778617 1.414513 1.413747 0.000000 5.386066 2.115873 2.549356 3.218180 2.487888 3.915631 1.105024 2.195501 2.149696 5.080050 3.987907 2.604988 6.312973 5.349726 4.950895 7.521081 6.736977 7.712917 0.000000 3.818416 3.382768 2.709582 3.840067 4.857101 5.636485 2.171792 1.102398 2.778345 7.004952 3.963307 4.570004 8.015107 7.580207 4.213992 9.359147 8.991180 9.803220 2.540942 0.000000 5.549161 2.664378 3.974723 4.405129 4.483128 4.730908 2.169157 1.102406 3.490614 6.093427 5.374593 3.912222 6.965511 6.827150 5.732910 8.318479 8.202206 8.875049 2.520925 1.796990 0.000000 4.525377 2.661184 3.468442 3.397950 4.769169 4.779855 2.184475 1.103190 2.806264 6.201091 4.591729 4.058776 6.983603 7.055846 4.564926 8.379780 8.438185 9.035258 3.110079 1.794887 1.791641 0.000000 2.984971 5.667830 2.052921 3.793564 5.574447 7.282057 4.424945 4.944782 3.296876 8.274612 1.100040 6.037724 9.516017 8.278151 2.187095 10.607151 9.520161 10.618146 4.405782 4.379865 5.891361 5.336711 0.000000 3.800435 4.951979 2.120377 2.525303 4.738046 6.196697 4.072774 4.933134 2.612775 7.075574 1.107110 5.120198 8.240468 7.103470 2.151791 9.273004 8.285599 9.302041 4.290092 4.747723 5.943331 5.128192 1.813505 0.000000 8.165396 2.275513 5.735462 4.199280 3.218729 1.022468 3.739601 4.504086 4.394820 2.100277 6.766736 2.031931 2.569627 3.392335 7.273046 3.975448 4.541921 4.787753 4.257669 5.555978 4.523374 4.423166 7.633809 6.563114 0.000000 10.371710 4.595349 7.942483 6.180595 4.934197 2.639231 6.051850 6.814890 6.587673 2.186035 8.849539 4.016235 1.097566 3.452563 9.338703 2.175640 3.913557 3.442819 6.481581 7.879682 6.747201 6.658783 9.738286 8.480459 2.331905 0.000000 9.255610 4.171488 6.120099 5.127472 2.249456 2.743755 4.941999 6.354134 5.212015 2.178099 6.927563 2.752187 3.445799 1.091888 8.031438 3.927709 2.185620 3.454363 4.699770 7.074113 6.489557 6.789326 7.468938 6.401347 3.753477 4.352093 0.000000 2.434250 5.027995 2.768260 2.696245 5.919008 6.637597 4.207250 4.350939 2.919997 7.773700 2.190219 5.763471 8.695888 8.241036 1.098361 9.904018 9.509276 10.281000 4.910623 4.137016 5.449951 4.042817 3.108652 2.544376 6.611732 8.611062 7.775190 0.000000 2.427463 6.493154 3.448694 4.006961 6.937521 8.040857 5.503719 5.746473 4.124565 9.074160 2.167545 7.053498 10.094658 9.325864 1.101048 11.219853 10.538217 11.431339 5.954210 5.299120 6.833861 5.636620 2.551029 2.488392 8.159475 10.131080 8.725987 1.808018 0.000000 12.553825 6.802905 9.928368 8.145051 6.469979 4.596257 8.201108 9.137846 8.629079 3.441784 10.729544 5.897495 2.169028 3.931392 11.348583 1.095569 3.436254 2.181988 8.461711 10.169940 9.062233 9.072119 11.563911 10.195393 4.659627 2.495140 5.023232 10.674100 12.046179 0.000000 11.656651 6.526901 8.547974 7.383238 4.754397 4.655612 7.424898 8.804466 7.636696 3.430758 9.216534 5.122801 3.911792 2.165282 10.307326 3.434236 1.095811 2.177706 7.193951 9.565266 8.876181 9.172854 9.738560 8.551914 5.508714 5.009356 2.505211 10.018863 10.899023 4.345589 0.000000 13.124333 7.569945 10.194399 8.648931 6.418012 5.354130 8.765631 9.971306 9.069176 3.932332 10.899936 6.329058 3.442559 3.452696 11.778185 2.182783 2.183492 1.095004 8.762499 10.888209 9.956943 10.129563 11.580539 10.241172 5.863305 4.347604 4.358921 11.289884 12.394027 2.518999 2.514674 0.000000 1.1445419 0.1211784 0.1172270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8179 LenP2D= 25924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.99D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 197 197 197 197 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1279.91552755194 -1279.83083914528 0.084688406656 -1280.16666148120 -0.335822335920 -1280.18701177043 -0.020350289230 -1280.28095523268 -0.093943462249 -1280.28558906016 -0.004633827478 -1280.28598326181 -0.000394201658 -1280.28608952941 -0.000106267596 -1280.28610719462 -0.000017665212 -1280.28626282654 -0.000155631918 -1280.28626272628 0.000000100265 -1280.28626317627 -0.000000449999 -1280.28626330937 -0.000000133096 -1280.28626333045 -0.000000021076 -1280.28626333261 -0.000000002164 -1280.28626333272 -0.000000000108 -1280.28626333272 -0.000000000001 -1280.28626333 17 1.276036870650e+03 -5.780802278948e+03 1.839596671751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58146839e-01 -1.71346764e-01 -4.21443572e-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 32 17 8 8 8 8 7 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 0.021384377 -0.027318451 0.019386034 -0.004172818 -0.013008610 -0.002950945 -0.001122177 0.001697535 0.021421010 -0.026240038 -0.003123428 -0.064791667 -0.002996271 0.060049286 0.027743262 -0.007477817 0.011743257 0.003143226 -0.006140198 0.000991221 -0.003546451 0.015252665 -0.008736339 0.008192742 0.016248270 0.004670034 0.060353980 0.018682639 -0.013096416 -0.001183536 0.003416809 0.011837095 0.001586017 -0.005998594 -0.059369512 -0.030787442 0.001319130 0.000283055 0.000392821 0.008022893 0.009626155 0.007205063 -0.010815637 0.015820089 -0.030321533 -0.007514970 -0.006705599 -0.005594331 -0.003405081 0.007221826 0.002795264 -0.010836158 0.004586367 -0.000632484 0.004570471 -0.004658348 -0.007573613 -0.000348021 0.001102711 0.000862589 -0.002828530 0.000729492 0.003060512 -0.001255337 0.001315133 -0.003619806 0.001875396 0.000082002 -0.008816875 0.003008070 -0.000269002 -0.002467463 0.002537521 0.004416072 0.003194421 0.002914296 -0.005685119 -0.002058273 -0.000968744 -0.002604745 -0.001619391 0.003527336 0.005004410 0.004723222 -0.002295344 0.000961754 0.002974745 -0.002641406 -0.002145366 -0.001846359 -0.000661108 0.002998492 0.001347306 -0.005041622 0.001584950 -0.000572046 0.064791667 0.015664887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.30480112483 -1280.30484026448 -0.000039139648 -1280.30483997195 0.000000292531 -1280.30484044676 -0.000000474811 -1280.30484050062 -0.000000053863 -1280.30484051023 -0.000000009602 -1280.30484051053 -0.000000000306 -1280.30484051056 -0.000000000031 -1280.30484051059 -0.000000000024 -1280.30484051 9 1.275172430479e+03 -5.730467466780e+03 1.814962665645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.26069 0.47892 -0.52666 -0.23002 -0.23595 0.16520 0.08406 -0.03813 -0.53376 -0.41090 0.37176 0.07318 0.19266 -0.12143 0.03429 -0.16317 -0.16940 0.07239 -0.48186 0.01645 -0.00016 0.20032 1.31609 0.19294 0.02644 0.10250 0.75560 0.13430 -0.15749 0.03475 -0.04219 0.48027 -1.44106 1.59659 -1.31997 0.23872 -2.26848 0.49157 1.48150 -1.15933 -0.68387 1.56426 0.97319 -2.10008 -0.04161 -0.10268 0.02320 0.03185 -0.00076 0.00095 -0.00062 -0.00001 -0.06100 0.00406 -0.00397 0.00076 0.15311 -0.01152 0.02457 0.00010 -0.00413 0.00526 -0.01533 -0.05064 -0.03864 0.00072 -0.00564 0.00511 -0.00262 0.00000 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22404 0.97390 1.01259 1.08211 0.92722 1.79276 1.79742 1.79718 0.22854 0.22824 0.22812 0.79151 0.85004 0.84843 0.78530 0.87793 0.86260 1.13238 0.85931 0.94710 0.90764 0.97817 1.15734 1.28529 0.20072 0.37416 0.46831 1.13241 0.85926 0.95211 0.89986 1.07710 1.16086 1.17658 0.25675 0.35610 0.38151 1.13254 0.85913 0.97797 0.85632 1.19212 1.11605 1.06664 0.39786 0.39817 0.22654 1.13252 0.85918 0.97328 0.85726 1.26646 1.04110 1.07776 0.42503 0.24614 0.38834 1.15907 0.83119 0.82080 0.73716 0.97905 1.01199 1.14876 0.13829 0.21355 0.41764 1.17441 0.81399 0.74413 0.59244 0.72288 0.91614 0.91929 0.00814 0.07726 0.11161 1.17421 0.81429 0.72585 0.70638 0.91672 0.86898 0.93677 0.18892 0.14495 0.22521 1.17467 0.81391 0.81128 0.23612 0.77787 0.76925 0.88189 0.08118 0.12929 0.05035 1.17440 0.81413 0.76730 0.29816 0.81465 0.92347 0.82993 -0.08110 -0.16601 0.13956 1.17442 0.81420 0.75091 0.58763 0.88236 0.85776 0.84758 0.10717 0.10093 0.12837 1.17450 0.81428 0.80041 0.14301 0.83137 0.83827 0.80121 0.09864 0.08001 0.14483 1.17434 0.81413 0.74754 0.54610 0.90458 0.91097 0.81225 0.10917 0.18795 0.23614 1.17434 0.81411 0.75121 0.54985 0.93516 0.89171 0.80083 0.09775 0.10835 0.23153 1.17443 0.81416 0.73517 0.76253 0.83322 0.89464 0.87015 0.15874 0.18912 0.14164 1.17442 0.81416 0.75718 0.51337 0.90990 0.90891 0.78343 0.06867 0.04005 0.22507 1.17443 0.81412 0.75642 0.53112 0.90088 0.92422 0.77551 -0.02119 0.14789 0.20750 1.17440 0.81419 0.75378 0.52758 0.92266 0.89581 0.78975 0.14509 0.02271 0.21025 0.50615 0.22431 0.50533 0.24719 0.50809 0.25388 0.50774 0.25992 0.51129 0.23183 0.50562 0.25044 0.48941 0.17768 0.51540 0.26106 0.50725 0.19496 0.50744 0.19145 0.50766 0.22183 0.51594 0.25699 0.51566 0.25746 0.51559 0.25501 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 Cl O O O O N 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 -0.051734 -0.310417 -0.252538 -0.223339 -0.267088 -0.457486 -0.080296 -0.702276 0.274196 0.485513 -0.251330 0.273471 -0.443164 -0.354859 -0.573803 -0.195154 -0.210889 -0.256233 0.269539 0.247484 0.238030 0.232342 0.256881 0.243949 0.332903 0.223538 0.297790 0.301111 0.270514 0.227063 0.226880 0.229401 0.00000 -1.10339075e-01 -2.72143302e-01 -3.02779101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2805 -0.6917 -0.7696 1.0721 -106.4039 -102.1960 -112.7956 9.9045 -0.9645 -2.6107 0.7279 4.9358 -5.6637 9.9045 -0.9645 -2.6107 -302.8220 29.2484 18.1341 -55.9534 64.7106 -43.9636 -26.1810 4.9903 -0.2936 -29.6594 -10665.0448 -773.0650 -573.9228 366.9275 148.9066 153.1722 84.6011 71.3296 60.6178 -1676.7115 -1788.3867 -227.5210 -15.9078 32.8575 68.9903 0 -1280.3048405 5.304E-9 2.467E-5 0.541179,3.6696796,-4.2108586,7.3637593,-0.7170512,-1.9409721 C01 [X(C12H14Cl1N1O4)] -0.1103391 -0.2721433 -0.3027791 @ 0.000032201 -0.000023810 0.000028618 -0.000004194 0.000047664 0.000033795 -0.000026885 0.000006295 -0.000072378 0.000026324 -0.000003146 0.000017518 0.000023864 0.000022046 0.000028663 0.000038979 0.000004864 0.000025472 0.000010306 0.000042221 -0.000089403 -0.000012558 -0.000023367 0.000015560 0.000013216 -0.000005926 0.000048789 -0.000018910 -0.000004565 -0.000016360 0.000011610 -0.000028268 0.000000633 -0.000012456 -0.000081455 -0.000051935 -0.000003147 -0.000000209 0.000001741 -0.000034668 0.000022556 -0.000002311 -0.000081946 0.000058818 -0.000046570 0.000005917 0.000010756 0.000008224 0.000008287 -0.000014713 0.000000818 0.000007601 -0.000009511 0.000003925 -0.000007803 -0.000005503 0.000022358 0.000004624 0.000000381 -0.000006193 0.000012132 0.000008357 -0.000005949 -0.000005940 0.000005565 0.000001638 0.000009207 0.000004890 0.000003847 -0.000009394 0.000004558 0.000012120 -0.000007613 -0.000005973 0.000003429 0.000000044 0.000005400 0.000005808 0.000002430 -0.000008277 0.000003308 0.000009370 -0.000016746 0.000003108 0.000003601 -0.000004215 0.000011872 0.000001962 0.000000891 0.000006621 -0.000000686 -0.000004792 -0.000000243 0.000004526 -0.000004787 0.000003476 257.58569999999986 AuxInfo=1/0/N:8,18,16,17,13,14,15,11,7,10,9,12,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:32ClOOO1O1NCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s4s7;s6;s3;s2s5s6;s10;s10;s1s11;s13;s14;s16s17;s7;s8;s8;s8;s11;s11;s6;s13;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000252024 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.58569999999986 0 1 AuxInfo=1/0/N:8,18,16,17,13,14,15,11,7,10,9,12,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:32ClOOO1O1NCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s4s7;s6;s3;s2s5s6;s10;s10;s1s11;s13;s14;s16s17;s7;s8;s8;s8;s11;s11;s6;s13;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24586.inp" -scrdir="/scratch/" chk=000252024-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 000252024 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 35 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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| 0.000156 0.000043 0.094856 0.030567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.913620e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.0275256586 216 500 216 71 71 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 32 32 32 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 0 257.58569999999986 AuxInfo=1/0/N:8,18,16,17,13,14,15,11,7,10,9,12,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:32ClOOO1O1NCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s4s7;s6;s3;s2s5s6;s10;s10;s1s11;s13;s14;s16s17;s7;s8;s8;s8;s11;s11;s6;s13;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.179326 0.000000 3.231524 3.662030 0.000000 4.549438 2.816973 2.336999 0.000000 7.143898 2.360924 4.001451 3.390306 0.000000 8.185252 2.257840 5.469940 4.043398 2.375906 0.000000 4.954110 1.471669 2.384228 2.496972 2.754856 3.609357 0.000000 4.583098 2.417163 3.014005 3.464700 4.223216 4.661851 1.535140 0.000000 4.101691 2.455298 1.396994 1.247192 3.128454 4.194074 1.536488 2.539773 0.000000 9.437734 3.649681 6.607040 5.111022 3.041146 1.423217 4.921791 6.057553 5.381376 0.000000 2.822572 4.896574 1.484552 2.769861 5.020569 6.484957 3.773623 4.350717 2.447661 7.513688 0.000000 7.108700 1.421215 4.221770 3.187506 1.254798 1.378949 2.437690 3.718117 3.056375 2.516422 5.321458 0.000000 10.463949 4.640368 7.809346 6.122953 4.435473 2.428199 6.032338 6.997181 6.510075 1.420476 8.688287 3.748920 0.000000 9.856604 4.410668 6.821768 5.548993 2.966270 2.496450 5.433075 6.749380 5.765200 1.419655 7.641234 3.039886 2.458227 0.000000 1.885950 5.499704 2.499642 3.213219 6.116283 7.184602 4.460384 4.646094 3.156240 8.298311 1.523108 6.162261 9.332878 8.620286 0.000000 11.736583 5.979163 9.001542 7.306589 5.437414 3.728316 7.327603 8.360404 7.741206 2.452614 9.811766 4.959012 1.409374 2.835849 10.515866 0.000000 11.202204 5.801051 8.164843 6.834377 4.328160 3.766921 6.844360 8.154169 7.129130 2.441917 8.904050 4.446888 2.815993 1.411598 9.892986 2.439343 0.000000 12.082738 6.476963 9.167819 7.625557 5.403568 4.259224 7.686662 8.879968 8.019523 2.837331 9.917454 5.250064 2.449689 2.461914 10.778616 1.414513 1.413747 0.000000 5.386066 2.115872 2.549356 3.218180 2.487888 3.915631 1.105024 2.195501 2.149696 5.080050 3.987907 2.604988 6.312973 5.349726 4.950895 7.521081 6.736977 7.712917 0.000000 3.818416 3.382768 2.709582 3.840068 4.857102 5.636485 2.171792 1.102398 2.778344 7.004952 3.963308 4.570003 8.015108 7.580207 4.213992 9.359147 8.991180 9.803220 2.540942 0.000000 5.549161 2.664378 3.974723 4.405129 4.483128 4.730908 2.169157 1.102406 3.490614 6.093427 5.374593 3.912222 6.965511 6.827151 5.732910 8.318479 8.202206 8.875049 2.520925 1.796990 0.000000 4.525376 2.661184 3.468441 3.397950 4.769169 4.779855 2.184475 1.103190 2.806263 6.201090 4.591729 4.058776 6.983603 7.055846 4.564926 8.379780 8.438185 9.035259 3.110079 1.794887 1.791641 0.000000 2.984971 5.667829 2.052921 3.793564 5.574448 7.282057 4.424945 4.944782 3.296876 8.274612 1.100041 6.037724 9.516018 8.278152 2.187095 10.607152 9.520161 10.618146 4.405783 4.379866 5.891361 5.336711 0.000000 3.800434 4.951978 2.120377 2.525302 4.738046 6.196697 4.072774 4.933134 2.612774 7.075573 1.107110 5.120197 8.240468 7.103470 2.151790 9.273004 8.285598 9.302041 4.290092 4.747723 5.943331 5.128192 1.813506 0.000000 8.165396 2.275513 5.735463 4.199280 3.218729 1.022468 3.739601 4.504086 4.394820 2.100277 6.766736 2.031932 2.569627 3.392336 7.273045 3.975448 4.541922 4.787754 4.257669 5.555978 4.523373 4.423166 7.633810 6.563114 0.000000 10.371710 4.595349 7.942484 6.180595 4.934197 2.639231 6.051850 6.814889 6.587673 2.186034 8.849539 4.016234 1.097565 3.452563 9.338703 2.175640 3.913557 3.442819 6.481581 7.879682 6.747201 6.658784 9.738286 8.480458 2.331905 0.000000 9.255609 4.171488 6.120100 5.127472 2.249455 2.743755 4.941998 6.354134 5.212015 2.178099 6.927563 2.752188 3.445800 1.091888 8.031438 3.927710 2.185621 3.454363 4.699769 7.074113 6.489557 6.789326 7.468938 6.401346 3.753478 4.352093 0.000000 2.434250 5.027994 2.768260 2.696245 5.919008 6.637597 4.207251 4.350939 2.919997 7.773699 2.190220 5.763472 8.695888 8.241036 1.098361 9.904018 9.509276 10.281000 4.910624 4.137016 5.449952 4.042818 3.108652 2.544376 6.611732 8.611062 7.775190 0.000000 2.427463 6.493154 3.448694 4.006961 6.937522 8.040857 5.503719 5.746473 4.124565 9.074160 2.167546 7.053499 10.094658 9.325865 1.101049 11.219854 10.538218 11.431340 5.954210 5.299120 6.833861 5.636620 2.551029 2.488393 8.159475 10.131080 8.725987 1.808018 0.000000 12.553824 6.802905 9.928368 8.145050 6.469979 4.596257 8.201107 9.137846 8.629080 3.441784 10.729544 5.897495 2.169027 3.931392 11.348583 1.095569 3.436254 2.181989 8.461711 10.169939 9.062233 9.072119 11.563911 10.195392 4.659627 2.495140 5.023233 10.674100 12.046179 0.000000 11.656650 6.526900 8.547974 7.383237 4.754396 4.655612 7.424898 8.804465 7.636696 3.430758 9.216533 5.122801 3.911792 2.165281 10.307326 3.434236 1.095811 2.177706 7.193950 9.565266 8.876181 9.172853 9.738560 8.551913 5.508714 5.009356 2.505211 10.018862 10.899023 4.345589 0.000000 13.124332 7.569946 10.194400 8.648931 6.418012 5.354130 8.765631 9.971306 9.069176 3.932333 10.899935 6.329059 3.442560 3.452696 11.778185 2.182783 2.183492 1.095004 8.762499 10.888210 9.956944 10.129563 11.580540 10.241171 5.863306 4.347604 4.358922 11.289884 12.394028 2.519000 2.514675 0.000000 C12H14ClNO4 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 0 257.58569999999986 AuxInfo=1/0/N:8,18,16,17,13,14,15,11,7,10,9,12,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:32ClOOO1O1NCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s4s7;s6;s3;s2s5s6;s10;s10;s1s11;s13;s14;s16s17;s7;s8;s8;s8;s11;s11;s6;s13;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1445418 0.1211784 0.1172270 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= 9870 NPrTT= 49874 LenC2= 8179 LenP2D= 25924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.99D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 197 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1279.93356054564 -1279.75581695220 0.177743593435 -1280.15800322961 -0.402186277413 -1280.20501954454 -0.047016314927 -1280.29731584012 -0.092296295576 -1280.30377207424 -0.006456234122 -1280.30462181235 -0.000849738115 -1280.30479968487 -0.000177872518 -1280.30482908055 -0.000029395675 -1280.30484362081 -0.000014540266 -1280.30484293987 0.000000680943 -1280.30484409515 -0.000001155279 -1280.30484417943 -0.000000084282 -1280.30484422742 -0.000000047994 -1280.30484423245 -0.000000005026 -1280.30484423263 -0.000000000181 -1280.30484423265 -0.000000000014 -1280.30484423264 0.000000000006 -1280.30484423 18 1.275172325894e+03 -5.730467226876e+03 1.814962531091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753448. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.04D-14 1.01D-09 XBig12= 3.50D+02 1.27D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.04D-14 1.01D-09 XBig12= 8.24D+01 2.98D+00. 96 vectors produced by pass 2 Test12= 1.04D-14 1.01D-09 XBig12= 3.74D-01 8.96D-02. 96 vectors produced by pass 3 Test12= 1.04D-14 1.01D-09 XBig12= 1.40D-04 1.11D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.01D-09 XBig12= 3.63D-08 2.88D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.01D-09 XBig12= 3.42D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.01D-09 XBig12= 8.74D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.351 22.043 133.682 -20.988 16.363 116.666 351.492 47.133 243.139 -58.927 52.295 234.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1835.900S Thu Feb 8 07:23:28 2018 -100.69490 -18.82280 -18.81022 -18.77853 -18.75930 -14.05273 -10.05668 -10.04306 -9.98655 -9.98153 -9.97092 -9.96132 -9.91358 -9.91190 -9.90848 -9.90546 -9.90519 -9.90316 -9.17353 -6.99945 -6.98556 -6.98541 -1.02972 -1.01627 -0.95072 -0.93854 -0.88038 -0.78371 -0.77578 -0.73491 -0.69593 -0.68156 -0.67812 -0.61941 -0.60414 -0.57434 -0.56342 -0.53156 -0.51424 -0.49760 -0.48213 -0.47954 -0.45135 -0.44262 -0.43787 -0.41717 -0.41052 -0.40503 -0.39535 -0.39267 -0.38912 -0.38195 -0.37536 -0.36551 -0.35871 -0.35485 -0.34664 -0.33795 -0.32279 -0.31672 -0.31472 -0.30758 -0.28032 -0.27917 -0.26530 -0.26057 -0.25920 -0.24324 -0.23776 -0.22950 -0.20012 -0.06231 -0.04811 -0.04083 -0.03721 0.00165 0.02999 0.05440 0.06194 0.08350 0.09118 0.09748 0.10234 0.10552 0.11159 0.12768 0.13071 0.13518 0.13794 0.14388 0.15521 0.15915 0.16737 0.16949 0.17337 0.17801 0.18739 0.19464 0.20927 0.21495 0.22146 0.24261 0.24592 0.25330 0.25812 0.26141 0.26636 0.27077 0.27871 0.28472 0.28963 0.29630 0.30067 0.31170 0.32747 0.32937 0.33543 0.34092 0.35490 0.36016 0.36677 0.36970 0.37529 0.38605 0.39291 0.39615 0.40216 0.41286 0.41971 0.43346 0.43459 0.43876 0.46506 0.46945 0.48080 0.48765 0.51609 0.52105 0.53919 0.55827 0.58741 0.59395 0.59721 0.60738 0.62193 0.63476 0.65446 0.66126 0.66956 0.68877 0.70296 0.71654 0.72410 0.74594 0.77317 0.78468 0.81758 0.82181 0.83464 0.84304 0.86750 0.87933 0.89464 0.90251 0.90900 0.91749 0.93522 0.93964 0.96309 0.96457 0.98761 1.01264 1.01841 1.05428 1.08129 1.09158 1.09458 1.10214 1.11469 1.13065 1.13988 1.15579 1.19692 1.21875 1.25949 1.29317 1.32792 1.37133 1.44561 1.48029 1.66666 1.69813 1.73925 1.75219 5.89755 5.90224 5.91601 8.63286 22.28146 22.37437 22.39584 22.44300 22.54034 22.55433 22.56042 22.56923 22.61999 22.62924 22.67023 22.76705 31.48850 41.49525 41.52446 41.53405 41.53795 217.50339 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 Cl O O O O N 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 -0.051652 -0.310507 -0.252502 -0.223341 -0.267095 -0.457425 -0.080154 -0.702331 0.274144 0.485314 -0.251308 0.273582 -0.443069 -0.354851 -0.574003 -0.195185 -0.210764 -0.256266 0.269495 0.247471 0.238025 0.232327 0.256892 0.243990 0.332904 0.223491 0.297791 0.301160 0.270530 0.227090 0.226826 0.229423 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 O O N C C C C C C C C C C C C -0.051652 -0.310507 -0.252502 -0.223341 -0.267095 -0.124521 0.189341 0.015491 0.274144 0.485314 0.249573 0.273582 -0.219578 -0.057059 -0.002313 0.031904 0.016062 -0.026844 0.00000 -9.67515269e-02 1.15209850e-01 3.93870832e-01 2.33351085e+02 2.20430980e+01 1.33681554e+02 -2.09884126e+01 1.63632556e+01 1.16666489e+02 -11.1483 -4.4236 -0.0019 -0.0006 0.0014 2.9405 14.3762 20.6233 30.3037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3380 20.5805 30.2067 39.0965 57.2409 83.8742 86.2321 94.0243 129.7730 176.6811 203.3725 215.0134 227.8514 247.2234 253.5134 306.4601 339.0751 343.7399 364.4561 408.1096 438.5656 490.1693 509.1667 599.8057 606.7669 615.9369 631.2914 641.8259 688.7570 696.4077 704.0909 713.5055 767.0501 785.9795 808.5129 841.4749 847.6490 886.6203 914.2556 932.2479 972.0805 977.7798 986.0082 996.3375 1002.1755 1027.8189 1041.7161 1053.4348 1083.6540 1091.4096 1112.2212 1146.1892 1165.9469 1173.0704 1180.3543 1190.8020 1240.7816 1259.1626 1279.1588 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