Gaussian 09 GINC-KIMIK2020 CBGUSER 000241264 EM64L-G09RevD.01 19-Jan-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 305.65009999999984 0 1 AuxInfo=1/0/N:16,17,18,19,13,14,11,12,20,15,10,9,1,8,6,7,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s10;s10;s8;s11;s12;s13s15;s14s15;s1s16s17;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4057.inp" -scrdir="/scratch/" chk=000241264.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 000241264 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 35 32 16 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 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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 1 2 2 2 2 3 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 3 4 5 9 10 8 8 15 11 12 13 14 16 21 17 22 18 23 19 24 18 19 20 25 20 26 27 28 1.718 1.7412 1.4339 1.4295 1.7088 1.357 1.2216 1.2219 1.4683 1.4024 1.4025 1.4053 1.4133 1.3957 1.0979 1.3956 1.0979 1.3909 1.0952 1.3858 1.0891 1.4069 1.4104 1.3991 1.0917 1.3993 1.0917 1.0973 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 13 9 9 16 9 9 17 10 10 18 10 10 19 8 8 18 11 11 20 12 12 20 13 13 15 14 14 15 1 1 16 2 2 2 2 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 9 5 9 9 10 7 15 15 11 12 12 13 14 14 16 21 21 17 22 22 18 23 23 19 24 24 18 19 19 20 25 25 20 26 26 15 27 27 15 28 28 16 17 17 105.5468 104.4467 96.9653 121.7001 112.1796 112.2714 123.9866 124.4772 117.7826 117.7401 119.8125 119.8103 120.377 123.6713 114.3199 121.9817 120.1087 120.286 119.6043 120.1087 120.288 119.6021 118.6262 121.6172 119.7374 118.8749 119.3891 121.736 119.5901 119.3713 121.0384 118.6729 120.6859 120.6411 118.6742 120.6905 120.6352 119.8761 120.5918 119.5316 119.5994 120.9888 119.4116 118.9735 118.9683 122.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 2 2 6 6 7 7 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 9 9 21 21 9 9 22 22 10 10 23 23 10 10 24 24 8 8 19 19 8 8 18 18 11 11 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 9 9 9 9 9 9 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 11 12 11 12 11 12 13 14 18 19 18 19 16 21 16 21 17 22 17 22 18 23 18 23 19 24 19 24 20 25 20 25 20 26 20 26 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 1 17 1 17 1 16 1 16 53.8335 -75.58 169.2217 88.7671 -91.0479 -161.2707 18.9144 -19.9944 160.1906 -21.437 160.4253 0.1558 179.9988 -179.7815 0.0615 -179.8854 0.4822 -0.0715 -179.7039 179.8965 -0.4904 0.0825 179.6957 -178.6604 -0.2601 -0.6612 177.7391 178.6764 -1.3929 0.5036 -179.5657 0.1051 -179.9441 179.74 -0.3092 -0.1267 179.9381 -179.7425 0.3224 0.314 -179.9144 -178.1172 1.6545 0.0006 179.8311 -179.9284 -0.0979 -179.9845 0.2414 0.1752 -179.5988 179.8235 -0.0097 -0.3359 179.8309 179.9178 -0.1548 -0.033 179.8944 -179.907 0.1656 0.0282 -179.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 10440 NPrTT= 53092 LenC2= 8410 LenP2D= 26599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.20D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00640 0.00790 0.01224 0.01637 0.01882 0.01978 0.02043 0.02059 0.02075 0.02096 0.02100 0.02109 0.02111 0.02116 0.02117 0.02124 0.02127 0.02131 0.02153 0.02184 0.02451 0.09867 0.10900 0.12364 0.15524 0.15922 0.15991 0.15997 0.16000 0.16002 0.16008 0.16015 0.16156 0.18847 0.19309 0.20565 0.21968 0.22100 0.22925 0.23378 0.23804 0.24584 0.24997 0.25000 0.25083 0.25286 0.25425 0.26923 0.27622 0.29124 0.33278 0.33918 0.33927 0.34010 0.34095 0.34253 0.34617 0.34632 0.34979 0.37188 0.40657 0.41449 0.41950 0.42101 0.44193 0.44596 0.45438 0.45845 0.45939 0.46040 0.46985 0.48718 0.53163 0.63278 0.88826 0.94615 1.03793 RFO step: Lambda=-1.51254178D-07. 1 2 3 0.00197561 0.00000278 0.00000000 0.00000104 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 R28 R29 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 D59 D60 D61 D62 D63 3.42493 3.80408 3.06564 3.06312 3.52924 2.62039 2.44080 2.44098 2.80389 2.65491 2.65498 2.69321 2.69157 2.66816 2.06757 2.66783 2.06743 2.65405 2.06675 2.65415 2.06693 2.67377 2.67377 2.66677 2.06576 2.66700 2.06557 2.06521 2.06519 1.87638 1.90369 1.66709 2.11420 1.92606 1.92257 2.01001 2.16640 2.05859 2.05820 2.05694 2.05971 2.16651 2.09804 2.07832 2.10601 2.05533 2.11165 2.11607 2.05546 2.11338 2.11418 2.08917 2.07812 2.11589 2.09085 2.07346 2.11879 2.07340 2.07247 2.13731 2.07579 2.10344 2.10395 2.07574 2.10344 2.10400 2.07205 2.12762 2.08351 2.07059 2.12850 2.08407 2.07348 2.07219 2.13750 1.07204 -1.25025 3.05098 1.60652 -1.54065 -2.73951 0.39650 -0.35966 2.77635 -1.39466 1.78982 -0.00136 -3.14097 3.14105 0.00144 3.12831 0.00403 -0.00733 -3.13161 -3.12846 -0.00617 0.00717 3.12946 -3.07570 0.06240 0.02232 -3.12277 3.06649 -0.06210 -0.03201 3.12258 0.00678 -3.13684 3.13102 -0.01261 -0.00648 3.13685 -3.12876 0.01457 -0.00213 3.13767 -3.14015 -0.00035 0.02103 -3.12913 -3.13390 -0.00088 3.13501 -0.00484 -0.00864 3.13470 3.13863 0.00538 -0.00091 -3.13416 3.14097 -0.00680 0.00141 3.13683 -3.14112 0.00664 -0.00126 -3.13669 -0.00005 -0.00003 0.00017 0.00004 0.00001 0.00000 -0.00005 -0.00005 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00005 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00020 0.00018 0.00006 0.00047 0.00002 -0.00010 -0.00010 -0.00013 -0.00002 -0.00009 0.00010 -0.00011 0.00002 0.00000 0.00005 -0.00001 -0.00005 0.00000 -0.00006 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00045 0.00029 -0.00015 0.00001 0.00010 0.00013 -0.00026 -0.00004 0.00003 0.00000 -0.00012 -0.00005 0.00017 -0.00004 0.00003 -0.00001 -0.00008 0.00013 -0.00005 -0.00013 0.00006 0.00007 -0.00002 0.00001 0.00001 0.00002 -0.00008 0.00007 0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00157 -0.00146 -0.00162 -0.00090 -0.00083 -0.00143 -0.00135 -0.00120 -0.00112 -0.00037 0.00000 -0.00014 -0.00018 0.00031 0.00027 0.00025 0.00028 0.00017 0.00020 -0.00022 -0.00017 -0.00014 -0.00009 0.00044 0.00022 0.00007 -0.00016 -0.00029 -0.00053 0.00009 -0.00015 -0.00004 -0.00004 -0.00007 -0.00007 -0.00001 0.00003 -0.00006 -0.00002 -0.00012 -0.00002 0.00011 0.00021 -0.00018 0.00004 0.00007 0.00028 -0.00001 -0.00011 0.00003 -0.00007 0.00017 -0.00004 0.00012 -0.00009 -0.00017 -0.00011 -0.00017 -0.00011 0.00020 0.00013 0.00015 0.00009 -0.00015 -0.00036 0.00011 -0.00004 0.00008 0.00005 -0.00003 -0.00003 0.00011 -0.00002 0.00000 -0.00009 0.00008 -0.00002 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00007 0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00029 0.00036 0.00021 -0.00002 -0.00010 -0.00010 0.00011 0.00009 -0.00004 -0.00004 0.00006 -0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00005 0.00003 -0.00002 -0.00002 0.00005 0.00001 0.00008 -0.00009 0.00001 -0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00003 0.00005 0.00004 -0.00010 -0.00030 -0.00032 -0.00040 -0.00149 -0.00153 -0.00173 -0.00178 -0.00195 -0.00199 0.00168 0.00104 -0.00008 -0.00003 -0.00010 -0.00005 -0.00013 0.00001 -0.00009 0.00005 0.00018 0.00007 0.00013 0.00003 -0.00076 -0.00042 -0.00011 0.00023 0.00043 0.00080 -0.00021 0.00016 -0.00002 0.00007 -0.00016 -0.00007 -0.00006 -0.00020 0.00004 -0.00010 0.00027 0.00010 -0.00008 -0.00025 0.00035 0.00008 -0.00002 -0.00029 -0.00007 0.00010 -0.00012 0.00005 -0.00025 0.00002 -0.00019 0.00007 0.00012 0.00008 0.00003 -0.00001 -0.00008 -0.00004 0.00006 0.00010 -0.00023 -0.00055 0.00029 0.00002 0.00055 0.00007 -0.00013 -0.00013 -0.00002 -0.00004 -0.00009 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00007 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00073 0.00065 0.00007 -0.00001 0.00000 0.00003 -0.00015 0.00005 -0.00001 -0.00004 -0.00006 -0.00009 0.00015 -0.00006 0.00006 0.00000 -0.00010 0.00017 -0.00008 -0.00010 0.00001 0.00010 -0.00005 -0.00001 0.00006 0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00006 0.00006 -0.00003 -0.00003 0.00009 -0.00002 -0.00007 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00006 -0.00009 -0.00187 -0.00179 -0.00202 -0.00239 -0.00236 -0.00316 -0.00313 -0.00314 -0.00311 0.00131 0.00104 -0.00022 -0.00021 0.00021 0.00022 0.00012 0.00029 0.00008 0.00025 -0.00005 -0.00010 -0.00001 -0.00006 -0.00032 -0.00020 -0.00004 0.00008 0.00014 0.00027 -0.00012 0.00000 -0.00006 0.00003 -0.00023 -0.00014 -0.00008 -0.00017 -0.00002 -0.00011 0.00015 0.00008 0.00003 -0.00005 0.00018 0.00012 0.00005 -0.00001 -0.00008 -0.00001 -0.00009 -0.00002 -0.00008 -0.00002 -0.00007 -0.00002 -0.00005 -0.00002 -0.00015 -0.00012 0.00012 0.00009 0.00021 0.00019 3.42470 3.80352 3.06593 3.06315 3.52980 2.62046 2.44067 2.44085 2.80387 2.65487 2.65490 2.69322 2.69154 2.66816 2.06755 2.66784 2.06742 2.65402 2.06674 2.65410 2.06693 2.67378 2.67378 2.66684 2.06578 2.66699 2.06559 2.06522 2.06521 1.87565 1.90434 1.66716 2.11419 1.92606 1.92260 2.00986 2.16645 2.05858 2.05816 2.05688 2.05963 2.16666 2.09799 2.07838 2.10602 2.05523 2.11183 2.11599 2.05535 2.11339 2.11428 2.08913 2.07811 2.11595 2.09088 2.07346 2.11878 2.07344 2.07249 2.13725 2.07585 2.10342 2.10392 2.07583 2.10342 2.10393 2.07212 2.12759 2.08347 2.07060 2.12850 2.08405 2.07351 2.07225 2.13741 1.07017 -1.25204 3.04896 1.60413 -1.54301 -2.74267 0.39337 -0.36281 2.77324 -1.39335 1.79086 -0.00158 -3.14118 3.14127 0.00166 3.12843 0.00432 -0.00725 -3.13136 -3.12850 -0.00627 0.00717 3.12940 -3.07601 0.06220 0.02228 -3.12269 3.06664 -0.06183 -0.03213 3.12258 0.00672 -3.13681 3.13078 -0.01274 -0.00655 3.13668 -3.12878 0.01445 -0.00198 3.13774 -3.14012 -0.00040 0.02121 -3.12900 -3.13386 -0.00089 3.13492 -0.00485 -0.00873 3.13467 3.13855 0.00536 -0.00098 -3.13417 3.14092 -0.00682 0.00126 3.13671 -3.14100 0.00673 -0.00105 -3.13650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000022 0.006333 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.366617e-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 1 2 2 2 2 3 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 3 4 5 9 10 8 8 15 11 12 13 14 16 21 17 22 18 23 19 24 18 19 20 25 20 26 27 28 1.8124 2.013 1.6223 1.6209 1.8676 1.3866 1.2916 1.2917 1.4838 1.4049 1.405 1.4252 1.4243 1.4119 1.0941 1.4118 1.094 1.4045 1.0937 1.4045 1.0938 1.4149 1.4149 1.4112 1.0932 1.4113 1.0931 1.0929 1.0929 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 3 3 13 9 9 16 9 9 17 10 10 18 10 10 19 8 8 18 11 11 20 12 12 20 13 13 15 14 14 15 1 1 16 2 2 2 2 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 9 5 9 9 10 7 15 15 11 12 12 13 14 14 16 21 21 17 22 22 18 23 23 19 24 24 18 19 19 20 25 25 20 26 26 15 27 27 15 28 28 16 17 17 107.5086 109.0732 95.5175 121.1345 110.3552 110.1549 115.1653 124.1255 117.9485 117.926 117.8542 118.0129 124.132 120.209 119.079 120.6657 117.7616 120.9889 121.2419 117.7691 121.0878 121.1337 119.7008 119.0673 121.2315 119.797 118.8007 121.398 118.7973 118.7438 122.4588 118.934 120.5185 120.5474 118.9311 120.5184 120.5504 118.7198 121.9039 119.3762 118.6359 121.9541 119.4082 118.8014 118.7279 122.4698 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 3 3 4 4 5 5 2 2 6 6 7 7 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 9 9 21 21 9 9 22 22 10 10 23 23 10 10 24 24 8 8 19 19 8 8 18 18 11 11 25 25 12 12 26 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 3 3 3 9 9 9 9 9 9 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 10 10 11 12 11 12 11 12 13 14 18 19 18 19 16 21 16 21 17 22 17 22 18 23 18 23 19 24 19 24 20 25 20 25 20 26 20 26 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 1 17 1 17 1 16 1 61.4236 -71.634 174.8085 92.0468 -88.273 -156.9624 22.7179 -20.6072 159.073 -79.9083 102.5491 -0.0778 -179.9643 179.9692 0.0827 179.239 0.2309 -0.42 -179.4281 -179.2474 -0.3534 0.4111 179.3051 -176.2244 3.5753 1.2788 -178.9216 175.697 -3.5583 -1.834 178.9106 0.3886 -179.7278 179.3941 -0.7223 -0.371 179.7281 -179.2645 0.8346 -0.1222 179.7752 -179.9174 -0.02 1.2051 -179.2857 -179.5594 -0.0502 179.6228 -0.2772 -0.4952 179.6048 179.8302 0.3082 -0.052 -179.5739 179.9644 -0.3893 0.0808 179.7271 -179.9732 0.3803 -0.0723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.65009999999984 AuxInfo=1/0/N:16,17,18,19,13,14,11,12,20,15,10,9,1,8,6,7,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s10;s10;s8;s11;s12;s13s15;s14s15;s1s16s17;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197333 0.000000 6.634278 1.741195 0.000000 6.868970 1.433946 2.535027 0.000000 6.868567 1.429543 2.513428 2.500823 0.000000 12.802733 7.261628 6.269372 6.979989 7.431304 0.000000 12.549084 7.597479 6.229847 7.659852 7.760028 2.162262 0.000000 12.070796 6.792111 5.586449 6.710969 6.978137 1.221593 1.221930 0.000000 4.488559 1.708778 2.583273 2.612689 2.610575 8.703099 8.808889 8.120871 0.000000 7.951121 2.741298 1.356978 3.107698 3.250470 4.922720 4.922337 4.233253 3.901310 0.000000 3.981859 2.696213 3.350655 3.871827 2.982420 9.558388 9.459335 8.880528 1.402428 4.680981 0.000000 3.981789 2.696252 3.375578 2.978859 3.866480 9.229804 9.391727 8.688182 1.402511 4.595125 2.433749 0.000000 8.898034 3.158723 2.435350 2.960142 3.602269 4.125934 4.726534 3.760759 4.625929 1.405329 5.588473 5.214485 0.000000 8.487084 3.965906 2.327730 4.491824 4.325150 4.721928 4.117478 3.754665 4.858733 1.413271 5.401771 5.545532 2.464987 0.000000 10.631398 5.355478 4.118592 5.357705 5.605336 2.306557 2.306325 1.468273 6.655331 2.764983 7.419843 7.249817 2.421402 2.416762 0.000000 2.690319 3.993883 4.526471 5.020341 4.367256 10.791385 10.582280 10.066427 2.424573 5.873056 1.395693 2.811800 6.845433 6.472131 8.607622 0.000000 2.690357 3.993797 4.545044 4.364487 5.016227 10.499675 10.521551 9.896136 2.424529 5.804434 2.811775 1.395560 6.541789 6.593334 8.460614 2.448229 0.000000 10.206938 4.538626 3.673918 4.282408 4.840571 2.736099 3.574184 2.484977 5.999350 2.404648 6.917620 6.556628 1.390861 2.820338 1.406865 8.168532 7.863280 0.000000 9.848397 5.128796 3.602625 5.447712 5.396905 3.575677 2.732790 2.485257 6.176934 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-49.6986 -108.8475 -117.3397 126.2468 62.2695 145.5245 -2090.8973 -2005.0244 -255.8708 160.1632 29.6674 -51.2798 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 0 305.65009999999984 AuxInfo=1/0/N:16,17,18,19,13,14,11,12,20,15,10,9,1,8,6,7,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s10;s10;s8;s11;s12;s13s15;s14s15;s1s16s17;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429019 0.000000 6.931880 2.013031 0.000000 7.154106 1.622269 2.940919 0.000000 7.146951 1.620934 2.968543 2.824613 0.000000 13.185148 7.456194 6.370176 7.171735 7.813967 0.000000 13.256496 7.559606 6.364180 7.731652 7.533210 2.282266 0.000000 12.568326 6.832211 5.659043 6.812969 7.029246 1.291616 1.291709 0.000000 4.561487 1.867596 2.874571 2.868343 2.863821 9.017608 9.108306 8.389294 0.000000 8.313551 2.889471 1.386649 3.415228 3.538651 5.011391 5.010691 4.274237 4.173561 0.000000 4.096351 2.813100 3.622245 4.107431 3.133992 9.898431 9.701264 9.133344 1.404919 4.930229 0.000000 4.095546 2.815412 3.578746 3.151251 4.111327 9.447443 9.821886 8.972867 1.404956 4.833538 2.482490 0.000000 9.042281 3.579129 2.437757 3.441006 4.462074 4.176255 4.805156 3.778365 4.924842 1.425187 5.928408 5.279512 0.000000 9.157602 3.803704 2.423067 4.566586 3.896840 4.804335 4.174747 3.777288 5.102363 1.424315 5.563551 5.975836 2.475976 0.000000 11.090150 5.404752 4.175645 5.493935 5.694830 2.380378 2.380175 1.483757 6.916866 2.790502 7.664672 7.518456 2.425745 2.424734 0.000000 2.782206 4.126555 4.779984 5.249121 4.527962 11.136927 10.966388 10.389780 2.411488 6.141865 1.411927 2.852234 7.095822 6.802788 8.912113 0.000000 2.781271 4.128023 4.747036 4.542576 5.249676 10.739226 11.072670 10.249256 2.411465 6.064589 2.852325 1.411753 6.565029 7.142605 8.786894 2.474211 0.000000 10.436100 4.832226 3.713107 4.604194 5.475117 2.772451 3.653028 2.495207 6.293243 2.446868 7.247163 6.678180 1.404462 2.847633 1.414900 8.448675 7.967436 0.000000 10.535614 5.005521 3.703862 5.503060 5.030934 3.652661 2.770898 2.494517 6.435406 2.447347 6.953161 7.243232 2.849419 1.404513 1.414898 8.204428 8.450647 2.480471 0.000000 1.812396 4.616646 5.220058 5.397918 5.390850 11.492651 11.570022 10.870148 2.749094 6.601457 2.431659 2.431576 7.342984 7.475649 9.387869 1.411195 1.411314 8.739460 8.851475 0.000000 4.971325 2.929008 3.703543 4.417485 2.680297 9.760581 9.338328 8.895198 2.180305 4.865932 1.094110 3.465878 6.015406 5.236846 7.464633 2.189303 3.946142 7.235884 6.604296 3.434799 0.000000 4.969054 2.934680 3.631187 2.709480 4.429841 8.944334 9.559634 8.606346 2.181320 4.695256 3.466494 1.094037 4.842174 5.983722 7.201529 3.945992 2.187944 6.203561 7.133089 3.433978 4.357500 0.000000 8.620556 3.494036 2.666119 2.988590 4.679406 4.854305 5.785967 4.673696 4.655253 2.177573 5.831046 4.738565 1.093675 3.457596 3.430033 6.905835 6.014961 2.182084 3.942724 6.957550 6.102942 4.123265 0.000000 8.827062 3.884003 2.638238 4.971248 3.685056 5.786728 4.855529 4.674671 4.974829 2.173953 5.157139 6.012688 3.455927 1.093772 3.430428 6.362850 7.071616 3.940917 2.183957 7.196583 4.672527 6.215656 4.342925 0.000000 2.912674 4.993793 5.579300 6.222418 5.133035 11.914632 11.576902 11.093498 3.412600 6.906558 2.180849 3.945261 7.964708 7.406006 9.631232 1.093153 3.459569 9.282136 8.807187 2.180497 2.534546 5.039079 7.861176 6.831495 0.000000 2.911076 4.995839 5.529539 5.151905 6.226214 11.253746 11.753575 10.860993 3.412474 6.785288 3.945251 2.180606 7.118648 7.949113 9.426553 3.459476 1.093051 8.500263 9.207772 2.180551 5.039133 2.532519 6.445158 7.964062 4.354286 0.000000 11.117125 5.598191 4.619563 5.093121 6.336453 2.423025 3.970893 2.688352 7.038033 3.452046 8.094458 7.268295 2.188430 3.939843 2.171021 9.265086 8.555034 1.092862 3.457191 9.443023 8.158999 6.657814 2.549115 5.033352 10.149232 8.985453 0.000000 11.279652 5.857916 4.606262 6.466858 5.655460 3.970363 2.421339 2.687797 7.258885 3.452430 7.629722 8.159437 3.941638 2.188989 2.171358 8.872503 9.330241 3.457413 1.092853 9.623305 7.160795 8.123872 5.035147 2.552735 9.379507 10.131053 4.337322 0.000000 0.9013412 0.0909654 0.0906685 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= 209 209 209 209 210 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 53092 LenC2= 8278 LenP2D= 25979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.62D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1748.75336269684 -1748.71885746975 0.034505227086 -1749.23931001058 -0.520452540830 -1749.14190383278 0.097406177798 -1749.39753203425 -0.255628201465 -1749.45269052868 -0.055158494435 -1749.45341161233 -0.000721083644 -1749.46360386114 -0.010192248817 -1749.46478998132 -0.001186120182 -1749.46485414237 -0.000064161050 -1749.46485827346 -0.000004131082 -1749.46475564971 0.000102623746 -1749.46475563359 0.000000016117 -1749.46475565606 -0.000000022464 -1749.46475605969 -0.000000403627 -1749.46475617059 -0.000000110906 -1749.46475617916 -0.000000008571 -1749.46475617971 -0.000000000552 -1749.46475617971 0.000000000000 -1749.46475617973 -0.000000000011 -1749.46475617971 0.000000000017 -1749.46475618 21 1.745638294383e+03 -7.565004222666e+03 2.348310757844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45494695e+00 4.79869545e-01 -4.75729879e-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 17 16 8 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 0.038843844 0.013214427 -0.015972589 0.034286293 0.078148444 -0.083221130 0.013546380 0.037179065 -0.028784855 -0.039974051 -0.188730848 -0.057709188 -0.022937895 0.055072071 0.196657880 -0.046158548 -0.082553811 0.020481843 -0.039239424 0.083386574 -0.029529782 0.067596090 -0.000698492 0.007067183 0.057302852 0.017840096 -0.022667561 -0.019245966 0.003483490 -0.002843033 -0.008540134 0.007584903 0.013568144 -0.009911914 -0.012332472 -0.007347584 0.002316797 -0.009847946 0.002575047 0.005465102 -0.000975675 0.001586061 0.013604377 0.000014305 0.001577862 -0.000088347 0.003433103 0.004772881 -0.000576601 -0.004573679 -0.003449177 -0.014926811 -0.005881759 0.000974542 -0.015513178 0.007474836 -0.004548543 -0.019006375 -0.006125364 0.007543908 -0.000043271 -0.001413313 -0.001190095 0.000119082 0.001197730 0.001473645 -0.000674363 0.002813120 -0.000495260 0.002008135 0.001566948 -0.000026234 0.000499698 0.000596303 0.000223395 0.000431251 -0.000308764 -0.000641652 0.000547720 0.002635311 -0.000826309 0.000269256 -0.002198603 0.000750598 0.196657880 0.039530483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1749.56529445741 -1749.56558741892 -0.000292961509 -1749.56552768019 0.000059738724 -1749.56558956295 -0.000061882756 -1749.56560532984 -0.000015766891 -1749.56560067433 0.000004655511 -1749.56560567095 -0.000004996617 -1749.56560593376 -0.000000262815 -1749.56560612822 -0.000000194459 -1749.56560614634 -0.000000018114 -1749.56560614966 -0.000000003324 -1749.56560614987 -0.000000000209 -1749.56560614991 -0.000000000045 -1749.56560614999 -0.000000000075 -1749.56560615 14 1.743198704494e+03 -7.425584386817e+03 2.280863774983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739449 -88.325855 -18.822247 -18.813148 -18.812887 -18.806220 -18.806192 -14.217107 -10.014779 -10.000067 -10.000004 -9.988961 -9.974487 -9.974255 -9.968505 -9.968443 -9.951215 -9.950990 -9.947309 -9.946638 -9.218403 -7.917678 -7.044347 -7.030490 -7.029809 -5.937879 -5.935763 -5.934355 -1.115321 -1.015946 -0.960104 -0.959871 -0.924032 -0.859117 -0.825172 -0.813298 -0.745525 -0.742810 -0.735505 -0.721792 -0.665260 -0.634326 -0.616142 -0.594891 -0.579577 -0.549975 -0.524089 -0.507265 -0.489753 -0.479821 -0.474702 -0.468626 -0.466936 -0.448730 -0.440119 -0.436337 -0.433386 -0.430051 -0.424361 -0.417054 -0.399486 -0.387131 -0.378474 -0.372671 -0.360537 -0.351326 -0.337169 -0.317703 -0.303317 -0.293836 -0.291249 -0.286390 -0.282159 -0.276196 -0.268379 -0.267388 -0.264795 -0.262586 -0.250854 -0.243604 -0.174287 -0.138277 -0.114101 -0.096963 -0.076166 -0.069008 -0.050453 -0.047679 -0.021968 -0.012972 0.043641 0.049019 0.067735 0.074424 0.090354 0.104245 0.109485 0.119308 0.125323 0.132065 0.133706 0.142389 0.154864 0.162718 0.170016 0.174763 0.183108 0.201952 0.207010 0.232141 0.240989 0.244172 0.258933 0.278315 0.285465 0.287658 0.290062 0.300115 0.302288 0.304757 0.309232 0.309370 0.315427 0.324666 0.340949 0.343901 0.345123 0.348540 0.355878 0.359008 0.361040 0.369994 0.373240 0.374189 0.383411 0.387543 0.398554 0.399445 0.411363 0.438317 0.444937 0.449170 0.458727 0.466885 0.478440 0.514035 0.529514 0.531877 0.545410 0.562104 0.568799 0.570911 0.585899 0.589247 0.595587 0.613178 0.623494 0.638124 0.646859 0.650693 0.660132 0.663395 0.673119 0.679371 0.694785 0.699153 0.717207 0.728037 0.734130 0.769329 0.773181 0.777735 0.813438 0.815640 0.828632 0.843168 0.861476 0.868913 0.882043 0.893117 0.921453 0.939279 0.941654 0.956843 0.990640 0.993176 1.007865 1.017453 1.026285 1.079746 1.130412 1.168828 1.176580 1.193650 1.288056 1.293625 1.352659 1.391395 1.398392 1.426599 1.472216 1.535441 1.711798 1.738484 5.035008 5.077598 5.095762 5.839409 5.871511 5.873797 7.322750 8.770422 22.212660 22.219671 22.450639 22.486102 22.512576 22.534160 22.568040 22.578500 22.632217 22.659583 22.714959 22.727424 31.335396 41.377538 41.396270 41.439611 41.516852 41.548748 191.561316 217.669846 137.016866 121.097906 29.117593 29.118376 29.118397 29.116524 29.117128 22.046839 15.956737 15.956796 15.953386 15.954966 15.954649 15.954942 15.954653 15.955227 15.954339 15.954624 15.954446 15.954463 21.398155 18.405998 20.478894 20.497595 20.498000 17.467654 17.473696 17.477337 2.496444 2.598510 2.818258 2.636385 2.877896 1.766147 1.646476 2.336850 2.079739 1.636525 2.152089 1.642431 2.553560 2.266710 1.499573 1.506061 1.799195 1.705628 1.564942 2.094206 2.246631 1.480647 1.705032 1.755480 1.903287 1.533984 1.396142 2.177376 1.541333 2.424428 1.723827 1.201254 1.086077 1.890858 1.563647 1.390413 1.873129 1.458823 1.645751 1.906465 2.400693 2.003133 2.197873 1.461663 2.255588 2.111857 1.904113 1.822994 2.102859 2.385799 1.879960 2.584423 2.919439 2.633296 2.280704 1.420591 1.428433 2.565417 2.085087 2.706229 2.812948 2.968124 1.846042 2.650136 1.921309 1.359379 2.020827 1.554944 1.282266 1.768919 1.435611 1.618962 1.602357 1.874992 2.340491 1.283441 0.915291 1.601049 1.572308 2.183709 1.571508 1.426700 1.532736 2.247706 1.506805 1.455463 1.638712 1.468187 1.344831 1.641524 1.419419 1.549732 1.841820 1.822550 1.487951 1.868372 1.964685 1.500701 1.533013 2.030033 1.912789 2.033470 1.941756 1.883502 2.148183 2.251665 2.073119 1.784747 1.815684 2.207194 2.097321 2.072456 1.600050 2.107747 1.972793 2.366891 2.492799 2.082018 2.568402 2.306361 2.747080 3.320676 2.558422 2.720882 2.471418 2.379891 2.703836 2.341101 2.237420 2.758990 2.598329 2.599640 2.999982 2.625655 2.529236 2.390711 2.627699 2.639693 2.552913 2.630829 2.453172 2.660096 2.739026 2.607397 2.514800 2.620363 2.659261 2.861741 2.451880 2.756165 2.770312 2.875684 2.916272 3.065350 2.898036 3.271570 2.992615 2.982807 3.031779 3.066423 3.018874 3.615794 2.546199 2.555979 2.796682 2.675891 2.699363 3.068177 4.052404 4.221531 3.138024 3.160182 4.745052 4.828850 5.305089 5.359581 13.860033 13.874169 13.825257 16.517353 16.513036 16.579552 29.734507 34.854119 57.406836 57.410065 57.406854 57.409296 57.407158 57.406595 57.395570 57.392452 57.395132 57.397668 57.383522 57.382222 80.066947 105.855689 105.853682 105.852024 105.840023 105.838586 495.353154 561.916783 1.743198704494D+03 PT4075.900S 2018-01-19T12:19:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O 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 0.040870 1.112748 -0.465185 -0.524803 -0.490247 -0.192072 -0.194779 0.034798 -0.068520 0.381136 -0.213022 -0.208244 -0.295022 -0.344391 0.343993 -0.171022 -0.170607 -0.347022 -0.330239 -0.144980 0.283607 0.282953 0.295604 0.265977 0.274391 0.274276 0.284035 0.285768 0.00000 -18.80622 -18.80619 -14.21711 -10.01478 -10.00007 -10.00000 -9.98896 -9.97449 -9.97425 -9.96851 -9.96844 -9.95121 -9.95099 -9.94731 -9.94664 -9.21840 -7.91768 -7.04435 -7.03049 -7.02981 -5.93788 -5.93576 -5.93436 -1.11532 -1.01595 -0.96010 -0.95987 -0.92403 -0.85912 -0.82517 -0.81330 -0.74553 -0.74281 -0.73551 -0.72179 -0.66526 -0.63433 -0.61614 -0.59489 -0.57958 -0.54998 -0.52409 -0.50726 -0.48975 -0.47982 -0.47470 -0.46863 -0.46694 -0.44873 -0.44012 -0.43634 -0.43339 -0.43005 -0.42436 -0.41705 -0.39949 -0.38713 -0.37847 -0.37267 -0.36054 -0.35133 -0.33717 -0.31770 -0.30332 -0.29384 -0.29125 -0.28639 -0.28216 -0.27620 -0.26838 -0.26739 -0.26480 -0.26259 -0.25085 -0.24360 -0.17429 -0.13828 -0.11410 -0.09696 -0.07617 -0.06901 -0.05045 -0.04768 -0.02197 -0.01297 0.04364 0.04902 0.06773 0.07442 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.317591 -0.222901 -0.217730 -0.280411 -0.302304 0.391307 -0.174063 -0.174299 -0.324937 -0.322558 -0.103531 0.291218 0.288675 0.267400 0.265044 0.274615 0.274447 0.290584 0.291163 0.00000 2.78169144e+00 3.56265333e-01 -7.78750224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0704 0.9055 -1.9794 7.3978 -155.7370 -121.3639 -136.7059 -0.6919 -0.9538 7.0987 -17.8014 16.5717 1.2297 -0.6919 -0.9538 7.0987 156.4181 15.3118 -20.6434 -34.0217 6.8112 15.8260 -65.6701 -5.6254 -9.9684 19.1759 -15101.3319 -793.8746 -825.9969 -63.3964 108.6368 -67.3282 33.0574 152.7894 -27.2386 -2174.0304 -2234.2473 -273.4876 56.5083 43.7444 -39.8241 0 -1749.5656061 8.814E-9 4.103E-5 -13.2348751,12.3206392,0.914236,-0.5143912,-0.7091515,5.2777219 C01 [X(C12H8Cl1N1O5S1)] 2.7816914 0.3562653 -0.7787502 @ -0.000049582 -0.000001700 0.000016791 0.000005482 0.000216387 -0.000064312 0.000004861 -0.000063367 0.000020817 -0.000054113 -0.000163847 -0.000030444 0.000025552 -0.000006975 0.000060986 0.000020857 0.000044273 0.000004896 0.000026130 -0.000036314 -0.000015797 -0.000095658 -0.000020753 0.000026089 0.000013823 -0.000014190 0.000021330 0.000020593 0.000026953 -0.000008125 -0.000008180 0.000029345 -0.000033330 0.000029230 -0.000022962 0.000000804 -0.000007319 -0.000016531 0.000002341 -0.000021930 -0.000011779 0.000005048 0.000044976 -0.000002941 -0.000007340 -0.000052670 -0.000001715 0.000022451 -0.000045226 0.000021191 0.000028289 -0.000000741 0.000005853 0.000002346 0.000006906 0.000005341 0.000007812 0.000115889 -0.000006766 -0.000061684 0.000011807 0.000000138 0.000000406 -0.000003943 0.000004812 0.000002284 0.000008468 0.000007225 -0.000000554 -0.000003913 0.000005591 -0.000004014 0.000003134 0.000007660 0.000001991 0.000007112 -0.000004507 -0.000003167 0.000000772 -0.000002042 0.000000830 -0.000002315 0.000001624 0.000003254 305.65009999999984 AuxInfo=1/0/N:16,17,18,19,13,14,11,12,20,15,10,9,1,8,6,7,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s10;s10;s8;s11;s12;s13s15;s14s15;s1s16s17;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241264 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8ClNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.65009999999984 0 1 AuxInfo=1/0/N:16,17,18,19,13,14,11,12,20,15,10,9,1,8,6,7,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s10;s10;s8;s11;s12;s13s15;s14s15;s1s16s17;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4853.inp" -scrdir="/scratch/" chk=000241264-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 000241264 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 35 32 16 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 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.000303 0.000072 0.087098 0.032677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.383734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1651.9563566473 232 536 232 80 80 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 28 28 28 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 0 305.65009999999984 AuxInfo=1/0/N:16,17,18,19,13,14,11,12,20,15,10,9,1,8,6,7,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s10;s10;s8;s11;s12;s13s15;s14s15;s1s16s17;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429019 0.000000 6.931880 2.013030 0.000000 7.154106 1.622269 2.940918 0.000000 7.146951 1.620934 2.968543 2.824613 0.000000 13.185148 7.456194 6.370176 7.171735 7.813967 0.000000 13.256496 7.559605 6.364179 7.731651 7.533209 2.282266 0.000000 12.568325 6.832210 5.659043 6.812969 7.029245 1.291616 1.291708 0.000000 4.561486 1.867596 2.874572 2.868343 2.863821 9.017609 9.108306 8.389294 0.000000 8.313551 2.889471 1.386649 3.415228 3.538650 5.011391 5.010690 4.274237 4.173561 0.000000 4.096351 2.813100 3.622245 4.107431 3.133992 9.898431 9.701263 9.133344 1.404919 4.930229 0.000000 4.095547 2.815412 3.578746 3.151251 4.111327 9.447443 9.821885 8.972866 1.404956 4.833538 2.482491 0.000000 9.042281 3.579128 2.437756 3.441006 4.462074 4.176255 4.805155 3.778365 4.924842 1.425186 5.928407 5.279511 0.000000 9.157601 3.803704 2.423067 4.566586 3.896840 4.804335 4.174746 3.777288 5.102363 1.424315 5.563551 5.975836 2.475975 0.000000 11.090150 5.404751 4.175645 5.493934 5.694830 2.380377 2.380174 1.483757 6.916867 2.790502 7.664672 7.518456 2.425745 2.424734 0.000000 2.782206 4.126555 4.779984 5.249122 4.527962 11.136928 10.966388 10.389780 2.411488 6.141865 1.411928 2.852234 7.095821 6.802788 8.912113 0.000000 2.781271 4.128023 4.747036 4.542576 5.249676 10.739226 11.072669 10.249256 2.411465 6.064589 2.852325 1.411753 6.565029 7.142604 8.786894 2.474211 0.000000 10.436099 4.832225 3.713106 4.604194 5.475116 2.772451 3.653028 2.495207 6.293243 2.446868 7.247163 6.678179 1.404462 2.847633 1.414900 8.448675 7.967435 0.000000 10.535613 5.005520 3.703861 5.503060 5.030934 3.652662 2.770898 2.494517 6.435406 2.447347 6.953161 7.243231 2.849419 1.404513 1.414899 8.204427 8.450646 2.480471 0.000000 1.812396 4.616647 5.220059 5.397919 5.390850 11.492652 11.570022 10.870148 2.749094 6.601458 2.431659 2.431577 7.342984 7.475649 9.387869 1.411195 1.411315 8.739460 8.851475 0.000000 4.971325 2.929009 3.703544 4.417485 2.680297 9.760581 9.338327 8.895197 2.180305 4.865932 1.094110 3.465878 6.015405 5.236846 7.464633 2.189303 3.946141 7.235884 6.604295 3.434799 0.000000 4.969054 2.934680 3.631187 2.709480 4.429841 8.944334 9.559633 8.606345 2.181320 4.695256 3.466494 1.094037 4.842173 5.983721 7.201528 3.945992 2.187944 6.203560 7.133088 3.433978 4.357499 0.000000 8.620556 3.494035 2.666118 2.988590 4.679405 4.854305 5.785966 4.673696 4.655253 2.177573 5.831046 4.738565 1.093675 3.457596 3.430032 6.905835 6.014960 2.182084 3.942723 6.957551 6.102942 4.123265 0.000000 8.827062 3.884003 2.638239 4.971248 3.685056 5.786728 4.855529 4.674670 4.974829 2.173952 5.157139 6.012687 3.455927 1.093772 3.430428 6.362851 7.071615 3.940917 2.183957 7.196584 4.672527 6.215655 4.342925 0.000000 2.912674 4.993793 5.579300 6.222418 5.133035 11.914631 11.576901 11.093497 3.412600 6.906558 2.180849 3.945261 7.964707 7.406006 9.631232 1.093152 3.459568 9.282135 8.807186 2.180496 2.534545 5.039078 7.861176 6.831494 0.000000 2.911075 4.995839 5.529539 5.151905 6.226214 11.253745 11.753574 10.860992 3.412474 6.785288 3.945251 2.180606 7.118647 7.949112 9.426553 3.459476 1.093051 8.500263 9.207772 2.180551 5.039133 2.532520 6.445158 7.964062 4.354286 0.000000 11.117125 5.598191 4.619563 5.093121 6.336452 2.423024 3.970892 2.688352 7.038034 3.452046 8.094458 7.268294 2.188430 3.939843 2.171021 9.265087 8.555034 1.092863 3.457192 9.443024 8.158999 6.657814 2.549115 5.033352 10.149232 8.985453 0.000000 11.279652 5.857916 4.606262 6.466857 5.655460 3.970363 2.421338 2.687797 7.258886 3.452430 7.629722 8.159437 3.941638 2.188989 2.171358 8.872503 9.330240 3.457413 1.092853 9.623305 7.160796 8.123872 5.035147 2.552734 9.379507 10.131053 4.337322 0.000000 C12H8ClNO5S 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 0 305.65009999999984 AuxInfo=1/0/N:16,17,18,19,13,14,11,12,20,15,10,9,1,8,6,7,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s3;s9;s9;s10;s10;s8;s11;s12;s13s15;s14s15;s1s16s17;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9013413 0.0909654 0.0906685 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= 10440 NPrTT= 53092 LenC2= 8278 LenP2D= 25979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.62D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1748.78171793758 -1748.44931168737 0.332406250212 -1748.79911646326 -0.349804775892 -1745.64579060271 3.153325860545 -1747.48435132460 -1.838560721891 -1749.42888326409 -1.944531939489 -1749.53194598095 -0.103062716858 -1749.51452061210 0.017425368848 -1749.52383509867 -0.009314486566 -1749.56434091841 -0.040505819737 -1749.56526431640 -0.000923397994 -1749.56534537928 -0.000081062875 -1749.56550009308 -0.000154713801 -1749.56551408941 -0.000013996336 -1749.56557638778 -0.000062298368 -1749.56557163149 0.000004756288 -1749.56557717539 -0.000005543891 -1749.56557713017 0.000000045211 -1749.56557731643 -0.000000186256 -1749.56557738894 -0.000000072509 -1749.56557739901 -0.000000010074 -1749.56557739944 -0.000000000427 -1749.56557739948 -0.000000000038 -1749.56557739956 -0.000000000084 -1749.56557739958 -0.000000000017 -1749.56557740 25 1.743198869166e+03 -7.425584749192e+03 2.280863945979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603121. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.40D-14 1.15D-09 XBig12= 1.49D+03 2.99D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 8.89D+02 6.95D+00. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 2.61D+00 4.38D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 3.61D-03 1.10D-02. 83 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 1.54D-06 1.59D-04. 25 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 2.10D-10 1.24D-06. 3 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 3.67D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 447 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.713 1.704 179.150 2.687 -2.295 110.328 735.677 9.262 534.196 41.433 -12.950 274.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1869.400S 2018-01-19T12:27:18.000+01:00 -100.73945 -88.32584 -18.82225 -18.81314 -18.81288 -18.80622 -18.80619 -14.21711 -10.01478 -10.00008 -10.00000 -9.98896 -9.97449 -9.97425 -9.96851 -9.96844 -9.95121 -9.95099 -9.94731 -9.94664 -9.21841 -7.91767 -7.04435 -7.03049 -7.02981 -5.93787 -5.93575 -5.93434 -1.11532 -1.01594 -0.96011 -0.95987 -0.92403 -0.85911 -0.82517 -0.81330 -0.74552 -0.74281 -0.73550 -0.72179 -0.66526 -0.63433 -0.61614 -0.59489 -0.57958 -0.54997 -0.52408 -0.50726 -0.48975 -0.47982 -0.47470 -0.46863 -0.46693 -0.44873 -0.44012 -0.43634 -0.43339 -0.43005 -0.42437 -0.41705 -0.39949 -0.38713 -0.37847 -0.37267 -0.36053 -0.35133 -0.33717 -0.31770 -0.30332 -0.29383 -0.29124 -0.28639 -0.28216 -0.27620 -0.26838 -0.26739 -0.26480 -0.26259 -0.25085 -0.24361 -0.17428 -0.13828 -0.11410 -0.09696 -0.07617 -0.06901 -0.05046 -0.04768 -0.02195 -0.01296 0.04364 0.04902 0.06773 0.07442 0.09035 0.10424 0.10948 0.11930 0.12532 0.13207 0.13371 0.14238 0.15487 0.16273 0.17000 0.17475 0.18310 0.20195 0.20699 0.23208 0.24099 0.24418 0.25894 0.27827 0.28547 0.28766 0.29006 0.30009 0.30227 0.30476 0.30924 0.30938 0.31541 0.32467 0.34095 0.34389 0.34514 0.34853 0.35591 0.35900 0.36103 0.37000 0.37324 0.37417 0.38343 0.38751 0.39856 0.39945 0.41136 0.43831 0.44493 0.44917 0.45871 0.46687 0.47844 0.51405 0.52951 0.53184 0.54544 0.56211 0.56880 0.57091 0.58591 0.58924 0.59559 0.61317 0.62350 0.63815 0.64689 0.65075 0.66013 0.66341 0.67311 0.67938 0.69479 0.69919 0.71720 0.72807 0.73415 0.76935 0.77320 0.77774 0.81347 0.81568 0.82862 0.84316 0.86148 0.86892 0.88204 0.89314 0.92146 0.93927 0.94168 0.95681 0.99062 0.99320 1.00787 1.01749 1.02626 1.07977 1.13041 1.16882 1.17656 1.19367 1.28809 1.29363 1.35266 1.39134 1.39840 1.42660 1.47224 1.53543 1.71175 1.73847 5.03504 5.07762 5.09579 5.83941 5.87158 5.87381 7.32278 8.77045 22.21266 22.21967 22.45064 22.48610 22.51258 22.53417 22.56804 22.57850 22.63222 22.65959 22.71496 22.72743 31.33540 41.37754 41.39627 41.43961 41.51685 41.54875 191.56133 217.66985 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 Cl S O 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 -0.010401 0.959934 -0.391824 -0.482125 -0.476592 -0.204013 -0.204571 0.023265 -0.042620 0.316929 -0.223030 -0.217718 -0.280354 -0.301989 0.391327 -0.174062 -0.174336 -0.324841 -0.322600 -0.103495 0.291221 0.288674 0.267412 0.265020 0.274606 0.274454 0.290570 0.291161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O O O O N C C C C C C C C C C C C -0.010401 0.959934 -0.391824 -0.482125 -0.476592 -0.204013 -0.204571 0.023265 -0.042620 0.316929 0.068191 0.070955 -0.012942 -0.036969 0.391327 0.100544 0.100118 -0.034271 -0.031439 -0.103495 0.00000 2.80858562e+00 3.40457495e-02 -7.62515272e-01 4.15712776e+02 1.70417466e+00 1.79149874e+02 2.68660949e+00 -2.29522975e+00 1.10327529e+02 -8.8676 -5.1234 -0.0024 -0.0020 -0.0011 4.2965 14.0403 17.0398 22.5650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7459 15.0074 22.0241 39.3148 54.7742 64.5455 105.9147 112.3934 120.5547 164.6899 206.9123 222.2346 238.2550 260.7458 274.4389 343.3914 353.9419 362.1275 390.2058 404.2459 408.6008 410.2398 416.7483 487.7086 507.3617 508.9743 530.6739 610.1215 611.3094 621.0860 661.8119 694.2255 706.7769 740.4347 759.7461 823.2167 825.6526 828.0194 832.4707 833.6852 876.3263 954.8491 960.0428 973.7262 979.7693 985.5663 991.2911 996.2273 1046.5050 1068.4695 1088.5944 1099.2265 1108.5075 1147.7904 1178.2263 1192.9034 1215.2246 1282.5233 1284.7009 1358.8166 1382.2871 1384.1365 1392.8313 1417.5135 1449.7030 1456.2606 1566.5296 1577.0237 1587.4878 1591.7475 3163.3105 3164.1536 3170.8675 3171.5657 3182.5966 3185.4702 3188.8237 3191.9578 7.9013 6.0650 11.1304 5.6668 11.0364 7.4504 10.0018 9.6392 11.4155 12.4887 13.8348 9.6107 8.6247 9.1115 8.6035 9.9042 12.3574 5.7483 8.6677 8.8014 2.9434 3.6864 5.4228 5.2938 4.8598 6.5130 4.0935 7.1315 8.6547 7.2263 4.0762 4.4649 6.2599 5.1320 8.9007 6.2868 6.8978 1.2749 1.2935 1.5101 1.8012 16.6005 1.3194 1.3800 7.1705 1.3444 1.3895 2.7462 2.7140 3.1668 3.3810 1.2741 1.3248 1.6889 1.1295 2.7109 6.5359 1.2754 1.2351 6.9958 3.1896 8.4952 9.6588 4.3647 2.1080 2.2656 6.1467 8.0553 6.2576 8.1646 1.0899 1.0899 1.0892 1.0893 1.0968 1.0977 1.0968 1.0979 0.0009 0.0008 0.0032 0.0052 0.0195 0.0183 0.0661 0.0717 0.0977 0.1996 0.3490 0.2797 0.2885 0.3650 0.3818 0.6881 0.9121 0.4441 0.7776 0.8474 0.2895 0.3655 0.5549 0.7419 0.7371 0.9941 0.6792 1.5641 1.9056 1.6424 1.0519 1.2678 1.8424 1.6577 3.0270 2.5102 2.7705 0.5150 0.5281 0.6184 0.8150 8.9175 0.7165 0.7709 4.0555 0.7694 0.8045 1.6058 1.7512 2.1301 2.3606 0.9071 0.9591 1.3110 0.9238 2.2728 5.6868 1.2360 1.2011 7.6104 3.5908 9.5892 11.0400 5.1672 2.6102 2.8308 8.8873 11.8034 9.2914 12.1881 6.4258 6.4292 6.4521 6.4560 6.5452 6.5627 6.5709 6.5904 0.0354 0.2233 0.3209 0.4967 0.4534 0.1450 5.4196 3.7168 4.0144 0.4200 8.7879 6.1647 2.8615 1.0328 10.4099 12.0518 30.2827 0.4633 23.7927 80.3008 0.8124 11.2898 25.2919 21.1269 97.8970 25.7351 6.1275 0.3979 28.1396 0.1175 23.3554 9.8774 35.8536 2.8029 10.3168 44.4413 80.7960 0.7065 14.0506 34.5450 81.6599 56.5165 0.6657 0.1344 47.9966 3.5964 0.2071 4.8040 53.1974 91.4326 19.4600 17.0566 7.6587 44.2745 26.7314 13.9181 455.6140 1.2308 1.4804 84.1380 8.5424 12.6413 19.0838 43.4165 62.5326 6.5581 52.0539 3.8695 23.1688 1.6298 2.8576 2.1903 0.8004 0.4836 0.4790 3.2780 0.1429 1.9681 17 16 8 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 0.01 0.16 -0.01 0.00 -0.12 0.00 0.00 -0.20 0.00 0.07 -0.13 0.03 -0.07 -0.12 -0.03 -0.08 0.18 0.17 0.06 0.15 -0.17 -0.01 0.13 0.00 0.00 -0.04 0.00 0.00 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