Gaussian 09 GINC-KIMIK2029 CBGUSER 000298056 EM64L-G09RevD.01 21-Apr-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 269.6179999999999 0 1 AuxInfo=1/0/N:15,11,13,16,10,12,9,17,14,1,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:27ClSOO1O1O1O1NC3CCC3C3C3CC3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s10;s9;s9;s8s12;s11;s13;s1s14s16;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3092.inp" -scrdir="/scratch/" chk=000298056.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 000298056 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 35 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 3 4 5 9 10 8 8 14 12 13 11 18 19 15 20 21 14 22 16 23 17 24 25 26 17 27 1.7043 1.6772 1.4388 1.4378 1.731 1.4501 1.2193 1.2136 1.4825 1.3914 1.4032 1.5291 1.1063 1.1054 1.5234 1.1093 1.1091 1.409 1.1045 1.3943 1.1004 1.4061 1.0969 1.0973 1.0966 1.4014 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 6 6 7 2 2 12 3 3 3 11 11 18 10 10 10 15 15 20 9 9 14 9 9 16 8 8 12 11 11 11 24 24 25 13 13 17 1 1 14 2 2 2 2 2 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 4 5 9 5 9 9 10 7 14 14 12 13 13 11 18 19 18 19 19 15 20 21 20 21 21 14 22 22 16 23 23 12 17 17 24 25 26 25 26 26 17 27 27 14 16 16 107.2416 106.7824 98.3366 120.8651 110.0078 111.0584 117.1045 125.5201 116.071 118.4052 120.2542 119.2467 120.4988 104.182 108.7309 108.2009 112.3591 112.4102 110.6219 110.9357 109.4909 109.4798 110.7065 110.7483 105.3237 119.7493 121.2125 119.0376 120.1387 120.0231 119.8377 117.6969 122.748 119.5545 111.9171 110.8945 111.9596 107.0961 107.5687 107.1418 119.6951 120.3289 119.976 121.3373 118.2978 120.3584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 2 2 2 6 6 7 7 2 2 13 13 2 2 12 12 3 3 3 18 18 18 19 19 19 10 10 10 20 20 20 21 21 21 9 9 22 22 9 9 23 23 8 8 12 12 13 13 27 27 2 2 2 2 2 2 2 2 2 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 9 9 9 9 9 9 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 12 13 12 13 12 13 11 18 19 12 17 12 17 14 22 14 22 16 23 16 23 15 20 21 15 20 21 15 20 21 24 25 26 24 25 26 24 25 26 8 17 8 17 17 27 17 27 1 16 1 16 1 14 1 14 73.529 -57.3639 -172.42 83.529 -96.2854 -164.6218 15.5638 -28.1328 152.0528 175.2684 55.2684 -64.9286 -20.9713 158.724 158.3628 -21.9419 179.9104 0.216 -0.2776 -179.9719 179.5694 -0.6962 -0.2446 179.4898 179.4575 -58.0631 56.9329 -63.0203 59.4591 174.4551 62.5406 -174.9799 -59.9839 60.4007 179.9241 -60.4662 -61.3703 58.1532 177.7629 -177.8137 -58.2903 61.3194 -179.4978 0.7968 0.2033 -179.5022 0.2397 -179.7182 -179.4952 0.5469 -1.434 179.5055 178.2558 -0.8046 -178.8017 0.2869 1.1564 -179.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8515 NPrTT= 42580 LenC2= 7227 LenP2D= 22769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00391 0.00457 0.00896 0.01103 0.01531 0.01606 0.01808 0.02037 0.02085 0.02103 0.02121 0.02123 0.02142 0.02510 0.03766 0.04922 0.05509 0.05611 0.05643 0.05957 0.08130 0.09538 0.11079 0.11359 0.11977 0.13328 0.13368 0.15313 0.15386 0.15977 0.16000 0.16004 0.16010 0.16106 0.18859 0.19163 0.21466 0.21934 0.22102 0.22349 0.24282 0.24368 0.24999 0.25027 0.25112 0.26380 0.27332 0.27617 0.29883 0.30619 0.32683 0.32701 0.32992 0.33068 0.33125 0.33408 0.33650 0.34013 0.34042 0.34151 0.34489 0.35323 0.36397 0.39094 0.41684 0.42976 0.44794 0.46033 0.47707 0.52764 0.64659 0.89377 0.96614 1.01515 RFO step: Lambda=-1.78842595D-07. 1 2 3 0.00155152 0.00000324 0.00000000 0.00000103 0.00000011 0.00000011 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 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 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 3.40108 3.51394 3.06151 3.06147 3.54617 2.81510 2.43900 2.42693 2.81724 2.63891 2.65414 2.90251 2.09232 2.09205 2.92255 2.08868 2.08890 2.67011 2.06820 2.66220 2.06801 2.68146 2.08921 2.08668 2.08929 2.67130 2.06607 1.92274 1.90210 1.66060 2.10995 1.89698 1.91839 1.98252 2.18065 2.03533 2.06683 2.06599 2.06094 2.15616 1.83600 1.91285 1.91314 1.94091 1.94135 1.91787 1.93414 1.90272 1.90341 1.92544 1.92428 1.87261 2.05643 2.13423 2.09243 2.05781 2.10478 2.12055 2.02435 2.15669 2.10214 1.94416 1.92529 1.94470 1.88129 1.88469 1.88125 2.10341 2.10038 2.07937 2.15277 2.03974 2.09005 1.32036 -1.03244 -3.00676 1.50281 -1.65313 -2.80259 0.32465 -0.45777 2.66947 3.04501 0.95685 -1.14936 -0.52069 2.61849 2.59284 -0.55117 3.10973 -0.01640 -0.01667 3.14038 -3.13099 0.00167 -0.00455 3.12811 3.13001 -1.03083 1.00864 -1.08377 1.03857 3.07805 1.06003 -3.10081 -1.06133 1.04813 3.13663 -1.05776 -1.06081 1.02768 3.11648 -3.12600 -1.03750 1.05129 -3.11434 0.02959 0.01218 -3.12708 0.01306 -3.12217 -3.11951 0.02845 -0.05821 3.12237 3.08087 -0.02174 -3.10527 -0.00019 0.03003 3.13512 0.00003 0.00005 -0.00019 -0.00009 0.00006 -0.00004 -0.00001 0.00010 -0.00002 0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00026 0.00028 -0.00014 -0.00010 -0.00001 -0.00008 0.00014 0.00027 0.00034 0.00013 -0.00005 -0.00008 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00022 0.00006 -0.00005 0.00003 -0.00009 -0.00006 -0.00004 -0.00007 -0.00014 0.00003 -0.00004 0.00003 -0.00010 -0.00009 0.00023 -0.00003 0.00014 -0.00003 -0.00003 0.00007 0.00000 0.00015 -0.00015 -0.00008 -0.00004 -0.00010 0.00007 0.00009 0.00003 -0.00012 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00008 -0.00013 0.00021 0.00017 -0.00003 -0.00015 -0.00009 -0.00009 0.00019 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00009 -0.00001 0.00010 0.00000 0.00005 -0.00004 0.00053 0.00067 0.00073 0.00077 0.00070 0.00074 0.00066 0.00079 0.00072 -0.00059 -0.00061 -0.00057 -0.00063 -0.00062 -0.00055 -0.00054 -0.00004 -0.00019 0.00003 -0.00012 0.00000 0.00002 -0.00007 -0.00006 -0.00011 -0.00011 -0.00007 -0.00016 -0.00016 -0.00012 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00015 0.00014 0.00008 0.00002 0.00007 0.00000 0.00003 0.00000 0.00004 0.00001 -0.00008 -0.00006 -0.00002 0.00000 -0.00001 0.00028 -0.00021 -0.00011 -0.00002 -0.00012 -0.00007 0.00002 -0.00017 0.00001 -0.00009 0.00014 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00008 -0.00003 0.00015 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00005 0.00002 0.00001 -0.00022 0.00009 0.00012 -0.00010 -0.00001 0.00008 -0.00005 -0.00004 -0.00014 0.00002 0.00012 0.00004 -0.00006 -0.00005 0.00002 0.00004 0.00002 0.00003 0.00008 0.00008 -0.00006 -0.00010 -0.00004 -0.00008 -0.00006 0.00014 -0.00001 0.00011 -0.00010 0.00001 0.00003 -0.00003 -0.00003 0.00000 -0.00004 0.00001 0.00006 0.00001 -0.00012 -0.00004 0.00016 -0.00010 -0.00004 0.00012 0.00157 0.00141 0.00161 0.00150 0.00166 0.00146 0.00162 0.00160 0.00176 -0.00116 -0.00118 -0.00113 0.00042 0.00042 0.00037 0.00037 0.00033 0.00004 0.00016 -0.00013 -0.00015 -0.00011 0.00001 0.00006 -0.00025 -0.00025 -0.00020 -0.00029 -0.00029 -0.00025 -0.00023 -0.00022 -0.00018 0.00005 0.00004 0.00003 -0.00003 -0.00004 -0.00006 0.00011 0.00011 0.00009 -0.00039 -0.00039 -0.00011 -0.00010 0.00003 0.00013 -0.00001 0.00009 -0.00012 0.00044 -0.00012 0.00044 0.00027 -0.00026 0.00017 -0.00036 0.00026 0.00056 -0.00035 -0.00020 -0.00003 -0.00019 0.00008 0.00029 0.00016 0.00014 -0.00014 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00015 0.00003 0.00010 0.00003 -0.00008 -0.00004 -0.00004 -0.00004 -0.00013 -0.00002 -0.00002 0.00004 -0.00032 0.00000 0.00035 -0.00013 0.00012 0.00005 -0.00008 0.00003 -0.00015 0.00017 -0.00002 -0.00004 -0.00010 -0.00015 0.00010 0.00013 0.00005 -0.00009 0.00013 0.00011 -0.00003 -0.00008 -0.00004 -0.00015 -0.00019 0.00035 0.00016 0.00008 -0.00024 -0.00009 -0.00007 0.00016 -0.00003 0.00002 -0.00004 0.00001 0.00004 0.00001 -0.00021 -0.00006 0.00026 -0.00010 0.00000 0.00008 0.00210 0.00208 0.00234 0.00227 0.00236 0.00220 0.00229 0.00239 0.00248 -0.00175 -0.00179 -0.00170 -0.00021 -0.00020 -0.00018 -0.00017 0.00029 -0.00016 0.00019 -0.00025 -0.00015 -0.00009 -0.00006 0.00000 -0.00035 -0.00036 -0.00027 -0.00045 -0.00045 -0.00036 -0.00022 -0.00023 -0.00014 0.00004 0.00005 0.00004 -0.00004 -0.00003 -0.00004 0.00007 0.00008 0.00007 -0.00038 -0.00039 0.00004 0.00004 0.00012 0.00015 0.00006 0.00010 -0.00009 0.00045 -0.00008 0.00045 0.00019 -0.00031 0.00015 -0.00035 3.40134 3.51451 3.06116 3.06127 3.54614 2.81491 2.43908 2.42722 2.81740 2.63906 2.65400 2.90257 2.09233 2.09204 2.92255 2.08867 2.08891 2.66996 2.06823 2.66230 2.06804 2.68138 2.08918 2.08665 2.08925 2.67117 2.06604 1.92271 1.90214 1.66028 2.10995 1.89734 1.91827 1.98264 2.18070 2.03525 2.06686 2.06585 2.06111 2.15614 1.83597 1.91275 1.91299 1.94101 1.94148 1.91792 1.93405 1.90284 1.90352 1.92541 1.92420 1.87257 2.05627 2.13404 2.09277 2.05798 2.10486 2.12031 2.02427 2.15662 2.10230 1.94413 1.92531 1.94466 1.88130 1.88473 1.88125 2.10320 2.10033 2.07964 2.15268 2.03975 2.09013 1.32246 -1.03036 -3.00442 1.50508 -1.65078 -2.80040 0.32693 -0.45538 2.67195 3.04325 0.95506 -1.15106 -0.52090 2.61829 2.59266 -0.55134 3.11002 -0.01656 -0.01648 3.14013 -3.13114 0.00157 -0.00461 3.12811 3.12965 -1.03119 1.00837 -1.08422 1.03812 3.07769 1.05981 -3.10104 -1.06147 1.04818 3.13668 -1.05772 -1.06085 1.02765 3.11644 -3.12593 -1.03743 1.05136 -3.11472 0.02920 0.01222 -3.12704 0.01318 -3.12201 -3.11945 0.02854 -0.05829 3.12282 3.08079 -0.02129 -3.10509 -0.00050 0.03018 3.13476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000026 0.006538 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.621825e-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 1 2 2 2 2 3 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 3 4 5 9 10 8 8 14 12 13 11 18 19 15 20 21 14 22 16 23 17 24 25 26 17 27 1.7998 1.8595 1.6201 1.6201 1.8766 1.4897 1.2907 1.2843 1.4908 1.3965 1.4045 1.5359 1.1072 1.1071 1.5465 1.1053 1.1054 1.413 1.0944 1.4088 1.0943 1.419 1.1056 1.1042 1.1056 1.4136 1.0933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 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 3 3 3 4 4 5 2 6 6 7 2 2 12 3 3 3 11 11 18 10 10 10 15 15 20 9 9 14 9 9 16 8 8 12 11 11 11 24 24 25 13 13 17 1 1 14 2 2 2 2 2 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 4 5 9 5 9 9 10 7 14 14 12 13 13 11 18 19 18 19 19 15 20 21 20 21 21 14 22 22 16 23 23 12 17 17 24 25 26 25 26 26 17 27 27 14 16 16 110.1647 108.9822 95.1453 120.8913 108.6891 109.9159 113.59 124.942 116.6159 118.4204 118.3726 118.083 123.5389 105.1952 109.5984 109.615 111.2062 111.2312 109.8859 110.818 109.0176 109.0575 110.3195 110.2531 107.2924 117.8247 122.2822 119.8872 117.904 120.5952 121.4988 115.987 123.569 120.4438 111.3922 110.3108 111.4232 107.7899 107.9848 107.7875 120.5165 120.3431 119.1394 123.3449 116.8687 119.751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 9 3 3 4 4 5 5 2 2 2 6 6 7 7 2 2 13 13 2 2 12 12 3 3 3 18 18 18 19 19 19 10 10 10 20 20 20 21 21 21 9 9 22 22 9 9 23 23 8 8 12 12 13 13 27 2 2 2 2 2 2 2 2 2 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 3 9 9 9 9 9 9 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 10 10 10 12 13 12 13 12 13 11 18 19 12 17 12 17 14 22 14 22 16 23 16 23 15 20 21 15 20 21 15 20 21 24 25 26 24 25 26 24 25 26 8 17 8 17 17 27 17 27 1 16 1 16 1 14 1 75.6512 -59.1546 -172.2748 86.1048 -94.7175 -160.5768 18.6008 -26.2281 152.9496 174.466 54.8235 -65.8535 -29.8332 150.0286 148.5587 -31.5795 178.1742 -0.9397 -0.9554 179.9307 -179.3925 0.0955 -0.2606 179.2274 179.3362 -59.0622 57.7911 -62.0956 59.506 176.3593 60.7351 -177.6633 -60.81 60.0537 179.7156 -60.6054 -60.7801 58.8819 178.5609 -179.1066 -59.4446 60.2344 -178.4383 1.6953 0.6977 -179.1687 0.7484 -178.887 -178.7347 1.6299 -3.335 178.8986 176.5209 -1.2455 -177.9191 -0.0107 1.7206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.6179999999999 AuxInfo=1/0/N:15,11,13,16,10,12,9,17,14,1,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:27ClSOO1O1O1O1NC3CCC3C3C3CC3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s10;s9;s9;s8s12;s11;s13;s1s14s16;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.227348 0.000000 6.669091 1.677197 0.000000 6.836695 1.438809 2.512706 0.000000 6.899623 1.437759 2.504529 2.501968 0.000000 4.269243 5.218918 5.424494 6.512664 5.061923 0.000000 2.734061 6.240154 6.702253 7.274628 6.353988 2.163158 0.000000 3.101593 5.182315 5.566736 6.316323 5.262371 1.219344 1.213636 0.000000 4.496826 1.730975 2.578978 2.602059 2.617618 4.092950 4.716239 3.758969 0.000000 8.108695 2.670542 1.450057 3.192204 3.037023 6.518017 7.998270 6.825011 3.960354 0.000000 8.507664 3.942129 2.350991 4.522501 4.368812 6.857473 8.416442 7.251246 4.861101 1.529063 0.000000 4.014066 2.712832 3.302376 3.867523 3.015818 2.711240 3.541461 2.474888 1.391449 4.616801 5.336543 0.000000 3.970359 2.708958 3.430974 2.932376 3.847680 4.920505 4.999060 4.284487 1.403161 4.817876 5.618574 2.426270 0.000000 2.715533 4.020988 4.517830 5.011996 4.403045 2.296428 2.320042 1.482521 2.422233 5.887668 6.439236 1.409031 2.802793 0.000000 10.027950 5.173142 3.728233 5.605029 5.397372 8.168507 9.842047 8.660141 6.290578 2.514641 1.523393 6.763975 7.068567 7.911186 0.000000 2.670783 4.009205 4.600313 4.319342 5.004325 4.715077 4.240574 3.812794 2.424397 6.033388 6.660994 2.809451 1.394335 2.435728 8.158770 0.000000 1.704288 4.523960 5.044858 5.186203 5.226640 3.568598 2.855008 2.535757 2.793104 6.488150 7.019640 2.432445 2.417472 1.406054 8.534294 1.401424 0.000000 8.492999 2.854216 2.087310 3.563806 2.657433 6.406546 8.048935 6.851243 4.256978 1.106301 2.202032 4.714023 5.325670 6.062142 2.823411 6.538063 6.849265 0.000000 8.622549 2.924724 2.079880 2.916237 3.448950 7.411842 8.747167 7.607998 4.375901 1.105400 2.201975 5.271247 5.026515 6.540221 2.819915 6.329695 6.984902 1.818578 0.000000 8.112530 4.145096 2.568482 5.013588 4.426880 6.109355 7.783900 6.618248 4.789929 2.168021 1.109251 4.976966 5.663503 5.990176 2.178565 6.560094 6.700426 2.536815 3.106755 0.000000 8.236847 4.189552 2.558726 4.587679 4.926412 7.121777 8.476861 7.370534 4.887593 2.167790 1.109132 5.487016 5.385999 6.453314 2.179004 6.352228 6.828116 3.106635 2.540202 1.763770 0.000000 4.886467 2.888912 3.359201 4.236976 2.689901 2.396704 3.822613 2.656972 2.179218 4.452962 5.163753 1.104529 3.434978 2.171675 6.483407 3.913891 3.428328 4.312531 5.237956 4.689201 5.523650 0.000000 4.834534 2.854484 3.562253 2.526387 4.154637 5.995163 6.081235 5.384734 2.173706 4.798553 5.659190 3.421276 1.100439 3.903190 7.025444 2.163789 3.415589 5.418810 4.764156 5.910030 5.329848 4.342792 0.000000 10.442329 5.362567 4.090979 5.907202 5.290870 8.178904 9.989191 8.784531 6.580647 2.790298 2.184328 6.934155 7.518990 8.145715 1.096874 8.636063 8.913594 2.650811 3.196390 2.550696 3.103182 6.490959 7.550712 0.000000 10.458378 6.071831 4.519905 6.546506 6.346555 8.604577 10.288166 9.130203 7.024380 3.475015 2.171925 7.413257 7.748007 8.457399 1.097333 8.737882 9.058120 3.826988 3.825220 2.515380 2.516816 7.141601 7.738817 1.764923 0.000000 10.540712 5.398648 4.086117 5.550670 5.718253 8.964001 10.541062 9.367395 6.653732 2.791349 2.184675 7.311407 7.312953 8.494478 1.096640 8.480043 9.011559 3.203264 2.648451 3.103053 2.551441 7.120463 7.105681 1.769725 1.765254 0.000000 2.810826 4.872212 5.423985 4.936930 5.960424 5.682036 4.935957 4.698412 3.417895 6.821873 7.403326 3.902956 2.163280 3.425619 8.883752 1.093508 2.165897 7.416297 7.007945 7.375406 6.970713 5.007385 2.494073 9.442037 9.430049 9.129662 0.000000 0.6833252 0.1836527 0.1704699 -18.77661 -18.77654 -14.24807 -10.02285 -10.00856 -9.98230 -9.97947 -9.97454 -9.96881 -9.96454 -9.90960 -9.89358 -9.22929 -7.96129 -7.05504 -7.04158 -7.03949 -5.98081 -5.97840 -5.97670 -1.19985 -1.13319 -1.03005 -1.00031 -0.97683 -0.89036 -0.83996 -0.78938 -0.75970 -0.72965 -0.68736 -0.66762 -0.62894 -0.60718 -0.55659 -0.54422 -0.53580 -0.52976 -0.50674 -0.49905 -0.49439 -0.47454 -0.46222 -0.45120 -0.44593 -0.42370 -0.41481 -0.41100 -0.39988 -0.38529 -0.37849 -0.36718 -0.35535 -0.33925 -0.32327 -0.32121 -0.31032 -0.30301 -0.29956 -0.29511 -0.29234 -0.28854 -0.28402 -0.27704 -0.27177 -0.25677 -0.25540 -0.14594 -0.11254 -0.08139 -0.02954 -0.01949 0.00770 0.03925 0.06004 0.06689 0.06910 0.08285 0.09313 0.09715 0.11169 0.11322 0.12205 0.14247 0.14804 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74798 -88.35893 -18.82112 -18.81848 -18.80507 -18.77661 -18.77654 -14.24807 -10.02285 -10.00856 -9.98230 -9.97947 -9.97454 -9.96881 -9.96454 -9.90960 -9.89358 -9.22929 -7.96129 -7.05504 -7.04158 -7.03949 -5.98081 -5.97840 -5.97670 -1.19985 -1.13319 -1.03005 -1.00031 -0.97683 -0.89036 -0.83996 -0.78938 -0.75970 -0.72965 -0.68736 -0.66762 -0.62894 -0.60718 -0.55659 -0.54422 -0.53580 -0.52976 -0.50674 -0.49905 -0.49439 -0.47454 -0.46222 -0.45120 -0.44593 -0.42370 -0.41481 -0.41100 -0.39988 -0.38529 -0.37849 -0.36718 -0.35535 -0.33925 -0.32327 -0.32121 -0.31032 -0.30301 -0.29956 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97491 1.00895 1.09972 0.91562 1.78606 1.80450 1.79793 0.22799 0.22635 0.22743 0.71912 0.95535 0.86531 0.56012 0.90637 0.83776 0.74092 1.22755 0.97498 1.00599 1.17222 0.31613 1.79995 1.80081 1.79866 0.20836 0.20718 0.20840 0.75016 0.76106 0.73104 0.51431 0.24253 0.40772 1.13243 0.85925 0.93933 0.96211 1.03063 1.29547 1.09268 0.27746 0.47399 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0.51230 0.89612 0.92491 0.80783 -0.00076 0.08108 0.19305 1.17436 0.81387 0.75261 0.67833 0.83375 0.95121 0.81809 0.01356 0.16277 0.18281 0.51225 0.25634 0.51433 0.26068 0.51040 0.26920 0.51068 0.27001 0.49480 0.18569 0.50325 0.20514 0.51340 0.26833 0.51325 0.25544 0.51357 0.26948 0.50813 0.21567 -1.4473 2.5427 2.8936 4.1150 -112.5530 -117.0828 -118.9833 15.4854 -6.8753 3.5476 3.6534 -0.8765 -2.7769 15.4854 -6.8753 3.5476 -87.0274 -5.5134 7.0821 7.6666 0.8120 15.8104 26.7131 -18.2124 10.1042 1.0954 -6063.9142 -1246.1134 -843.5464 88.1750 -213.8004 42.8135 102.8250 -216.1605 48.6234 -1292.5398 -1149.7319 -345.6657 39.8091 -72.6218 -18.3259 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 0 269.6179999999999 AuxInfo=1/0/N:15,11,13,16,10,12,9,17,14,1,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:27ClSOO1O1O1O1NC3CCC3C3C3CC3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s10;s9;s9;s8s12;s11;s13;s1s14s16;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457425 0.000000 6.880449 1.859499 0.000000 7.118431 1.620082 2.856461 0.000000 7.196036 1.620062 2.835863 2.818563 0.000000 4.424675 5.349733 5.536877 6.789692 5.168622 0.000000 2.956315 6.360136 6.908658 7.484343 6.418884 2.283399 0.000000 3.244116 5.275026 5.697249 6.522859 5.336637 1.290663 1.284276 0.000000 4.581344 1.876555 2.757729 2.845077 2.866574 4.140382 4.737798 3.743979 0.000000 8.361683 2.809629 1.489688 3.497496 3.310898 6.656609 8.229845 6.985915 4.159181 0.000000 8.822671 4.132796 2.403693 4.867929 4.659903 7.044902 8.758786 7.495026 5.109003 1.535943 0.000000 4.142607 2.821720 3.458017 4.096431 3.167434 2.761907 3.569529 2.462714 1.396454 4.793951 5.578553 0.000000 4.074590 2.824102 3.557690 3.103281 4.094266 5.005450 5.087258 4.322061 1.404508 4.975218 5.831713 2.467794 0.000000 2.839050 4.135360 4.660309 5.225642 4.551160 2.369052 2.386291 1.490818 2.405936 6.061489 6.687174 1.412960 2.833143 0.000000 10.365546 5.343754 3.800434 5.915508 5.645560 8.372937 10.194717 8.918484 6.544554 2.537593 1.546549 7.011563 7.291166 8.171240 0.000000 2.745372 4.135120 4.722082 4.496265 5.235586 4.785426 4.336120 3.843079 2.410242 6.192777 6.881646 2.836511 1.408778 2.449983 8.394482 0.000000 1.799776 4.660433 5.185634 5.394278 5.428667 3.638170 2.954842 2.564255 2.784021 6.665445 7.266171 2.457987 2.450579 1.418965 8.796483 1.413590 0.000000 8.742716 2.954850 2.133440 3.833404 2.867094 6.539526 8.245081 6.994982 4.441125 1.107206 2.194385 4.876394 5.470509 6.222321 2.817656 6.685407 7.013655 0.000000 8.888860 3.053862 2.133545 3.194464 3.720051 7.559409 8.976453 7.770827 4.584903 1.107064 2.194593 5.450468 5.202151 6.719273 2.806911 6.510099 7.176539 1.812558 0.000000 8.453535 4.344625 2.615802 5.375227 4.701993 6.316167 8.166879 6.896006 5.045798 2.164983 1.105281 5.241443 5.888712 6.266971 2.191035 6.796504 6.970020 2.517370 3.096431 0.000000 8.583372 4.404497 2.605583 4.943370 5.253065 7.335650 8.876418 7.653281 5.157448 2.165588 1.105401 5.756627 5.629989 6.736358 2.190277 6.610377 7.113699 3.096404 2.526782 1.780421 0.000000 5.013644 2.963086 3.507234 4.451807 2.769858 2.449411 3.828724 2.640716 2.186422 4.625790 5.402641 1.094446 3.463226 2.176098 6.729550 3.930936 3.447639 4.478533 5.401755 4.956534 5.778853 0.000000 4.934214 2.933023 3.656978 2.636064 4.393259 6.068140 6.163376 5.415284 2.175964 4.928334 5.839467 3.450269 1.094345 3.927127 7.217236 2.189349 3.450628 5.534822 4.922352 6.094421 5.541032 4.356832 0.000000 10.755010 5.491028 4.153665 6.180554 5.469087 8.358308 10.290844 9.007341 6.803738 2.806018 2.204857 7.148436 7.711102 8.372519 1.105565 8.840086 9.142856 2.633563 3.175577 2.556961 3.116141 6.709128 7.711821 0.000000 10.820112 6.263006 4.590686 6.879076 6.608063 8.825401 10.691948 9.422851 7.292961 3.498017 2.190132 7.682227 7.989959 8.745217 1.104224 8.996529 9.346953 3.823668 3.818368 2.527900 2.530531 7.409093 7.948891 1.785373 0.000000 10.857605 5.542931 4.149695 5.812271 5.956595 9.156737 10.865426 9.602508 6.889614 2.810907 2.205278 7.537696 7.516337 8.731822 1.105604 8.698120 9.253896 3.199310 2.626901 3.116881 2.553041 7.342233 7.282693 1.788701 1.785377 0.000000 2.835258 5.000325 5.532480 5.096628 6.205453 5.743811 5.034695 4.727150 3.410089 6.972675 7.609476 3.929660 2.176276 3.435898 9.109444 1.093315 2.167646 7.557404 7.186673 7.593374 7.213954 5.024036 2.533032 9.637871 9.677263 9.341214 0.000000 0.6246638 0.1715161 0.1607111 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 42580 LenC2= 7126 LenP2D= 22237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.90D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 195 196 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1635.76050642830 -1635.22510967522 0.535396753082 -1633.81751045286 1.407599222357 -1636.19767566285 -2.380165209993 -1636.27430453012 -0.076628867272 -1636.21221856114 0.062085968984 -1636.45133137048 -0.239112809344 -1636.47328146561 -0.021950095124 -1636.47703724289 -0.003755777284 -1636.47801896198 -0.000981719087 -1636.47807467347 -0.000055711486 -1636.47808664012 -0.000011966654 -1636.47808994441 -0.000003304294 -1636.47809200041 -0.000002055995 -1636.47817688706 -0.000084886653 -1636.47817687156 0.000000015503 -1636.47817669092 0.000000180639 -1636.47817707312 -0.000000382202 -1636.47817736414 -0.000000291015 -1636.47817737179 -0.000000007654 -1636.47817737218 -0.000000000392 -1636.47817737225 -0.000000000068 -1636.47817737231 -0.000000000062 -1636.47817737228 0.000000000029 -1636.47817737 24 1.633087866888e+03 -6.860847666559e+03 2.090614989396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69428253e-01 1.00035959e+00 1.13844398e+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 17 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.043241981 0.012746126 0.024488689 0.042009661 -0.023799819 0.100571287 -0.001490670 -0.014499984 0.055417222 -0.057893691 0.182744482 -0.040381771 -0.010472623 -0.139276608 -0.141008337 -0.052275999 -0.082578718 -0.007218994 0.098484399 0.004259575 0.004276354 -0.041692503 0.055451212 -0.001593048 0.051554577 0.004042759 0.022989220 -0.010824283 -0.003593931 0.001709171 0.005140946 0.000362048 0.003394602 0.000290046 -0.017897232 -0.003327885 -0.009729616 0.013632233 0.000386660 -0.016104638 0.010918607 -0.005347257 -0.006538156 -0.003008533 0.003077957 -0.002466900 0.005724593 -0.000325456 -0.019903700 -0.004835635 -0.011286777 -0.003815551 -0.000683625 -0.000002377 -0.004705788 -0.001193941 -0.000340642 -0.000972976 0.000932142 -0.003055614 -0.000978536 0.000605685 -0.003025516 0.002225159 0.005013118 0.002197497 0.000867062 -0.003573974 -0.000531764 -0.000455832 -0.003983464 -0.004407092 -0.001109497 -0.001734174 0.004399584 -0.003081490 0.005107964 -0.001432928 0.000698620 -0.000880908 0.000377215 0.182744482 0.039367399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1636.57269588581 -1636.57271607351 -0.000020187709 -1636.57270734901 0.000008724508 -1636.57271667317 -0.000009324160 -1636.57271681910 -0.000000145932 -1636.57271696686 -0.000000147760 -1636.57271700313 -0.000000036271 -1636.57271700553 -0.000000002399 -1636.57271700611 -0.000000000578 -1636.57271700613 -0.000000000019 -1636.57271700614 -0.000000000017 -1636.57271701 11 1.630769764379e+03 -6.738120935807e+03 2.031194727199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.02177 0.02516 -0.03580 -0.02704 -0.05850 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22397 0.97517 1.00947 1.10052 0.92006 1.78542 1.80381 1.79763 0.22851 0.22672 0.22773 0.70472 0.94265 0.85797 0.60783 0.92695 0.85203 0.74108 1.22731 0.97844 1.00435 1.16167 0.54826 1.79745 1.79642 1.79579 0.20974 0.20789 0.20939 0.69710 0.70555 0.67960 0.54265 0.27599 0.42873 1.13272 0.85901 0.96739 0.96484 1.02134 1.28997 0.98833 0.29988 0.48425 0.39936 1.13289 0.85885 0.98467 1.01290 1.19677 0.85389 1.20375 0.48083 0.30000 0.47213 1.13289 0.85885 0.98463 1.01548 1.22172 0.99971 1.03141 0.49491 0.37593 0.38073 1.13279 0.85879 0.99450 0.93123 1.22961 1.01312 1.03604 0.37002 0.25198 0.36218 1.13280 0.85876 0.99698 0.92983 0.87742 1.37673 1.02057 0.17398 0.44179 0.35245 1.15966 0.83050 0.89340 0.64676 0.95892 0.98072 0.97151 0.08551 0.15024 0.31502 1.17441 0.81390 0.74966 0.58159 0.80094 0.94243 0.84001 -0.01234 -0.03868 0.17737 1.17446 0.81419 0.75092 0.61161 0.68622 0.94975 0.93669 0.00782 0.17641 0.11607 1.17429 0.81428 0.72761 0.60924 0.87169 0.92378 0.86428 0.08422 0.18608 0.11182 1.17437 0.81397 0.75740 0.57882 0.87386 0.96156 0.78321 0.04419 0.16895 0.17825 1.17441 0.81403 0.76020 0.55587 0.90311 0.93911 0.76380 0.06407 0.12267 0.14021 1.17436 0.81394 0.76502 0.33684 0.88279 0.82130 0.87169 -0.16821 -0.15003 0.09843 1.17425 0.81442 0.72453 0.68758 0.85799 0.91958 0.92603 0.12730 0.20911 0.23051 1.17439 0.81407 0.75765 0.52065 0.88605 0.92326 0.80351 -0.00397 0.08601 0.19783 1.17447 0.81392 0.74529 0.71787 0.79992 0.93118 0.80845 0.02818 0.12360 0.17771 0.51162 0.25926 0.51323 0.26518 0.51165 0.26430 0.51186 0.26615 0.49691 0.17524 0.50363 0.19656 0.50985 0.27359 0.51004 0.25879 0.50995 0.27497 0.50747 0.21326 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 Cl S O O O O O N C C C C C C C C C H H H H H H H H H H 0.064986 0.992580 -0.407098 -0.496680 -0.496255 -0.180252 -0.161298 0.007774 -0.029294 -0.224143 -0.367283 -0.334571 -0.237488 0.553862 -0.671289 -0.159438 -0.320583 0.229120 0.221594 0.224050 0.221985 0.327842 0.299804 0.216558 0.231172 0.215076 0.279267 0.00000 -8.55634836e-01 1.03595690e+00 1.25663093e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1748 2.6331 3.1940 4.6760 -112.1991 -117.5045 -120.5849 16.5593 -7.0651 4.0485 4.5637 -0.7416 -3.8220 16.5593 -7.0651 4.0485 -126.9593 -8.3396 15.2438 2.0840 -0.7362 27.2201 21.9914 -20.3835 13.4536 1.2240 -6406.4322 -1309.9272 -947.9204 90.3227 -215.3426 26.3039 106.6047 -228.1963 48.8614 -1369.6801 -1225.8906 -376.8180 30.5411 -75.6379 -21.2319 0 -1636.572717 3.627E-9 5.232E-5 3.3929833,-0.551395,-2.8415883,12.3114255,-5.2527061,3.0099459 C01 [X(C9H10Cl1N1O5S1)] -0.8556348 1.0359569 1.2566309 @ 0.000018542 0.000010084 0.000019141 -0.000072720 0.000124279 -0.000202102 -0.000064865 0.000032806 0.000048719 0.000046293 -0.000176573 0.000034732 -0.000005166 0.000058721 0.000070191 0.000003473 0.000005293 -0.000007555 0.000100127 -0.000005041 -0.000004253 -0.000114572 0.000015711 0.000018011 0.000105878 0.000040144 0.000096929 -0.000001713 -0.000026024 -0.000010779 0.000021375 0.000001748 -0.000008852 -0.000017599 -0.000025355 -0.000060254 -0.000088829 -0.000086952 -0.000043370 0.000045017 -0.000006914 0.000046745 -0.000011951 -0.000001456 0.000000161 0.000104667 0.000028704 0.000073302 -0.000082646 -0.000010602 -0.000093828 0.000016220 0.000005216 -0.000001805 0.000017133 0.000004117 0.000007490 -0.000005446 -0.000002775 0.000007614 -0.000004501 -0.000004894 0.000008866 -0.000011153 0.000005023 -0.000002981 0.000010043 0.000014676 0.000006006 0.000004541 0.000003924 0.000007254 0.000000946 0.000003721 -0.000008482 0.000007679 -0.000004432 0.000004036 -0.000020773 -0.000003148 -0.000004938 269.6179999999999 AuxInfo=1/0/N:15,11,13,16,10,12,9,17,14,1,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:27ClSOO1O1O1O1NC3CCC3C3C3CC3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s10;s9;s9;s8s12;s11;s13;s1s14s16;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000298056 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H10ClNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.6179999999999 0 1 AuxInfo=1/0/N:15,11,13,16,10,12,9,17,14,1,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:27ClSOO1O1O1O1NC3CCC3C3C3CC3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s10;s9;s9;s8s12;s11;s13;s1s14s16;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3760.inp" -scrdir="/scratch/" chk=000298056-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 000298056 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 35 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000216 0.000071 0.100476 0.032780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.085889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.5837435494 206 472 206 72 72 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 27 27 27 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 0 269.6179999999999 AuxInfo=1/0/N:15,11,13,16,10,12,9,17,14,1,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:27ClSOO1O1O1O1NC3CCC3C3C3CC3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s10;s9;s9;s8s12;s11;s13;s1s14s16;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457425 0.000000 6.880449 1.859499 0.000000 7.118431 1.620081 2.856461 0.000000 7.196036 1.620062 2.835862 2.818564 0.000000 4.424675 5.349733 5.536877 6.789692 5.168622 0.000000 2.956315 6.360136 6.908658 7.484343 6.418883 2.283398 0.000000 3.244116 5.275027 5.697249 6.522859 5.336637 1.290662 1.284276 0.000000 4.581344 1.876556 2.757729 2.845078 2.866574 4.140381 4.737797 3.743978 0.000000 8.361683 2.809629 1.489688 3.497496 3.310899 6.656610 8.229846 6.985916 4.159181 0.000000 8.822671 4.132797 2.403693 4.867929 4.659902 7.044902 8.758786 7.495026 5.109002 1.535942 0.000000 4.142607 2.821722 3.458017 4.096432 3.167434 2.761906 3.569528 2.462714 1.396454 4.793952 5.578553 0.000000 4.074591 2.824101 3.557690 3.103280 4.094266 5.005450 5.087258 4.322061 1.404508 4.975218 5.831713 2.467794 0.000000 2.839050 4.135361 4.660309 5.225642 4.551160 2.369052 2.386291 1.490818 2.405935 6.061490 6.687174 1.412960 2.833143 0.000000 10.365546 5.343754 3.800434 5.915508 5.645560 8.372938 10.194717 8.918484 6.544554 2.537592 1.546549 7.011563 7.291165 8.171240 0.000000 2.745372 4.135120 4.722082 4.496264 5.235585 4.785425 4.336121 3.843079 2.410242 6.192777 6.881646 2.836511 1.408778 2.449983 8.394481 0.000000 1.799776 4.660433 5.185634 5.394277 5.428667 3.638169 2.954843 2.564256 2.784021 6.665445 7.266171 2.457986 2.450578 1.418965 8.796483 1.413589 0.000000 8.742716 2.954849 2.133440 3.833404 2.867094 6.539526 8.245080 6.994982 4.441124 1.107206 2.194385 4.876394 5.470508 6.222321 2.817656 6.685406 7.013654 0.000000 8.888860 3.053861 2.133545 3.194464 3.720050 7.559409 8.976452 7.770826 4.584902 1.107064 2.194594 5.450468 5.202150 6.719272 2.806911 6.510099 7.176538 1.812558 0.000000 8.453534 4.344625 2.615802 5.375227 4.701992 6.316167 8.166878 6.896006 5.045797 2.164983 1.105280 5.241442 5.888711 6.266970 2.191035 6.796503 6.970019 2.517370 3.096431 0.000000 8.583372 4.404498 2.605583 4.943370 5.253065 7.335651 8.876418 7.653281 5.157448 2.165588 1.105401 5.756627 5.629989 6.736358 2.190277 6.610377 7.113699 3.096404 2.526782 1.780421 0.000000 5.013644 2.963086 3.507233 4.451807 2.769858 2.449411 3.828723 2.640716 2.186421 4.625791 5.402641 1.094445 3.463225 2.176098 6.729550 3.930935 3.447638 4.478533 5.401755 4.956534 5.778853 0.000000 4.934213 2.933023 3.656978 2.636064 4.393259 6.068139 6.163376 5.415284 2.175964 4.928334 5.839467 3.450269 1.094344 3.927127 7.217236 2.189348 3.450627 5.534822 4.922352 6.094420 5.541032 4.356832 0.000000 10.755010 5.491028 4.153665 6.180554 5.469087 8.358308 10.290843 9.007341 6.803738 2.806017 2.204857 7.148435 7.711102 8.372519 1.105565 8.840085 9.142855 2.633563 3.175577 2.556962 3.116141 6.709128 7.711821 0.000000 10.820111 6.263005 4.590685 6.879076 6.608063 8.825401 10.691948 9.422850 7.292960 3.498016 2.190131 7.682227 7.989958 8.745217 1.104224 8.996529 9.346952 3.823668 3.818368 2.527900 2.530531 7.409092 7.948890 1.785373 0.000000 10.857606 5.542931 4.149695 5.812271 5.956595 9.156738 10.865426 9.602508 6.889614 2.810907 2.205278 7.537696 7.516336 8.731823 1.105604 8.698120 9.253896 3.199310 2.626902 3.116882 2.553041 7.342233 7.282693 1.788702 1.785378 0.000000 2.835259 5.000325 5.532481 5.096628 6.205453 5.743812 5.034695 4.727150 3.410089 6.972676 7.609476 3.929660 2.176277 3.435898 9.109445 1.093315 2.167646 7.557404 7.186673 7.593374 7.213954 5.024036 2.533032 9.637872 9.677263 9.341215 0.000000 C9H10ClNO5S 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 0 269.6179999999999 AuxInfo=1/0/N:15,11,13,16,10,12,9,17,14,1,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:27ClSOO1O1O1O1NC3CCC3C3C3CC3C3HHHHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s10;s9;s9;s8s12;s11;s13;s1s14s16;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6246638 0.1715161 0.1607111 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= 8515 NPrTT= 42580 LenC2= 7126 LenP2D= 22237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.90D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 193 195 195 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1635.78403286549 -1634.74378915446 1.040243711032 -1629.00124045351 5.742548700947 -1635.93114496393 -6.929904510421 -1636.25892649383 -0.327781529901 -1636.41778008685 -0.158853593014 -1636.41320985104 0.004570235808 -1636.56042857933 -0.147218728287 -1636.56948559612 -0.009057016799 -1636.57142149074 -0.001935894614 -1636.57245463195 -0.001033141209 -1636.57251725553 -0.000062623579 -1636.57251940630 -0.000002150773 -1636.57252239705 -0.000002990756 -1636.57265521627 -0.000132819217 -1636.57265176219 0.000003454087 -1636.57265566848 -0.000003906299 -1636.57265549444 0.000000174044 -1636.57265564755 -0.000000153109 -1636.57265576562 -0.000000118069 -1636.57265576839 -0.000000002770 -1636.57265576865 -0.000000000263 -1636.57265576868 -0.000000000027 -1636.57265576874 -0.000000000058 -1636.57265577 24 1.630770235042e+03 -6.738122070870e+03 2.031195436510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746213. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.15D-14 1.19D-09 XBig12= 5.08D+02 1.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.15D-14 1.19D-09 XBig12= 1.04D+03 1.32D+01. 81 vectors produced by pass 2 Test12= 1.15D-14 1.19D-09 XBig12= 2.64D+00 1.83D-01. 81 vectors produced by pass 3 Test12= 1.15D-14 1.19D-09 XBig12= 3.84D-03 5.46D-03. 70 vectors produced by pass 4 Test12= 1.15D-14 1.19D-09 XBig12= 8.17D-07 9.23D-05. 15 vectors produced by pass 5 Test12= 1.15D-14 1.19D-09 XBig12= 7.79D-11 1.31D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.19D-09 XBig12= 3.07D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.080 0.098 154.263 -10.410 13.688 116.716 426.905 -8.320 378.132 -31.815 52.598 257.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.200S 2018-04-21T00:33:51.000+02:00 -100.74857 -88.33223 -18.82833 -18.82584 -18.81974 -18.79996 -18.79964 -14.23917 -10.03219 -10.02171 -10.00197 -9.98502 -9.98125 -9.97714 -9.96570 -9.91604 -9.90201 -9.22735 -7.92300 -7.05383 -7.03948 -7.03813 -5.94263 -5.94143 -5.94027 -1.13819 -1.01598 -0.98311 -0.93351 -0.91449 -0.87641 -0.82357 -0.78393 -0.74751 -0.72479 -0.68580 -0.66708 -0.61995 -0.60910 -0.56770 -0.54714 -0.52589 -0.50828 -0.49527 -0.48567 -0.48499 -0.46706 -0.45736 -0.45040 -0.44715 -0.42548 -0.40952 -0.40599 -0.39902 -0.39001 -0.37642 -0.36115 -0.34744 -0.33589 -0.32282 -0.31577 -0.31118 -0.30281 -0.29027 -0.28545 -0.28149 -0.27852 -0.27631 -0.27331 -0.27251 -0.25856 -0.25417 -0.16237 -0.13780 -0.11402 -0.09398 -0.06486 -0.05677 -0.02698 -0.00459 0.03777 0.04543 0.04878 0.08747 0.08831 0.10611 0.10703 0.11027 0.11926 0.13249 0.14591 0.15994 0.16500 0.16664 0.16946 0.17711 0.18872 0.19784 0.19891 0.21240 0.22462 0.25238 0.25496 0.26427 0.27192 0.27571 0.28102 0.28851 0.29342 0.29912 0.30588 0.31740 0.32257 0.32529 0.32847 0.34276 0.34488 0.35444 0.35749 0.37427 0.38368 0.40684 0.41893 0.43712 0.45107 0.45782 0.46105 0.47411 0.49921 0.51513 0.53364 0.55065 0.55358 0.58344 0.59350 0.61122 0.62001 0.63173 0.63881 0.64839 0.66509 0.66751 0.69012 0.71965 0.72436 0.73613 0.74289 0.75518 0.76856 0.79784 0.81081 0.82473 0.83449 0.84893 0.85931 0.87496 0.90345 0.93682 0.94089 0.95229 0.96130 0.96580 1.00807 1.03174 1.04397 1.05498 1.07179 1.08761 1.11345 1.11352 1.16298 1.17982 1.26129 1.28112 1.30871 1.37414 1.39147 1.43747 1.52162 1.65097 1.68733 5.02506 5.07714 5.12965 5.83808 5.86802 5.88633 7.31613 8.79229 22.19714 22.46232 22.47297 22.51670 22.57603 22.58730 22.62457 22.62524 22.71443 31.30333 41.38907 41.39732 41.42355 41.46484 41.51433 191.55573 217.69527 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 Cl S O O O O O N C C C C C C C C C H H H H H H H H H H 0.065014 0.992630 -0.407167 -0.496696 -0.496293 -0.180264 -0.161297 0.007751 -0.029141 -0.224057 -0.367160 -0.334520 -0.237633 0.553838 -0.671291 -0.159373 -0.320633 0.229093 0.221556 0.224015 0.221956 0.327793 0.299850 0.216551 0.231161 0.215065 0.279250 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 Cl S O O O O O N C C C C C C C C C 0.065014 0.992630 -0.407167 -0.496696 -0.496293 -0.180264 -0.161297 0.007751 -0.029141 0.226593 0.078811 -0.006727 0.062218 0.553838 -0.008513 0.119877 -0.320633 0.00000 -7.42176584e-01 -7.15220098e-01 -1.52387394e+00 2.36079790e+02 9.81847538e-02 1.54263390e+02 -1.04100174e+01 1.36883268e+01 1.16716150e+02 -15.4323 -4.7331 -3.4823 -0.0022 -0.0011 -0.0004 7.3767 19.6156 31.2726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0164 19.0167 31.2525 44.0988 46.5490 87.2483 100.2722 108.5468 131.3715 159.8729 186.1071 208.3774 211.3919 219.5629 225.6530 286.4716 292.9640 337.7376 351.6175 381.3041 398.3320 421.8178 442.4041 491.1118 523.3176 571.5641 588.4620 643.0234 676.6264 708.8920 733.2156 768.0073 807.5145 835.9427 840.8024 888.2237 893.8926 918.0926 925.8678 961.0516 979.1780 1019.2411 1041.7522 1072.2065 1111.4721 1117.9790 1138.7480 1145.5755 1205.4497 1221.3571 1244.2522 1278.0849 1303.7149 1355.1885 1363.0431 1381.7724 1392.8113 1398.4093 1440.5586 1473.2281 1476.4460 1479.7260 1489.8351 1572.2775 1587.7190 2982.0819 2984.2790 3010.3270 3045.0019 3064.6097 3087.1555 3090.2014 3163.5673 3168.6372 3182.0335 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