Gaussian 09 GINC-KIMIK2069 CBGUSER 000222493 EM64L-G09RevD.01 4-Dec-2017 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 219.6237999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,14,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.3/rA:27ClS3OO1CC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s5;s5;s5;s5;s6;s6;s10;s11;s2s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4320.inp" -scrdir="/scratch/" chk=000222493.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222493 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 3 3 4 14 6 7 8 9 10 11 15 16 17 18 19 20 21 22 23 12 24 13 25 14 26 14 27 1.6768 1.7645 1.4606 1.7703 1.5329 1.5401 1.5408 1.541 1.4043 1.4072 1.0958 1.0954 1.0954 1.0958 1.0948 1.0956 1.0955 1.0954 1.0955 1.398 1.0897 1.3952 1.0902 1.3945 1.0918 1.396 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 6 6 6 7 7 8 5 5 10 5 5 5 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 12 6 6 13 10 10 14 11 11 14 2 2 12 2 2 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 14 14 2 7 8 9 8 9 9 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 109.3984 89.3522 109.6571 111.5083 111.6277 107.1274 110.4415 109.6024 108.0343 110.0091 121.3011 119.9278 118.7227 111.0261 112.0446 111.4622 106.8458 107.3044 107.9121 111.4731 111.3116 111.6507 107.5155 107.2029 107.4565 111.1492 111.3495 112.0943 107.4589 106.9105 107.6337 120.7438 120.3099 118.9429 120.7457 119.9823 119.2697 119.5465 119.6871 120.7596 119.5726 120.2375 120.1882 119.1267 120.2175 120.6378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 4 4 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 24 24 6 6 25 25 10 10 26 26 11 11 27 27 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 1 12 13 12 13 10 11 10 11 10 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 2 13 2 13 2 12 2 12 68.4278 179.079 58.9717 -122.5612 169.3778 -12.1551 24.1017 -158.463 -95.8871 81.5482 144.3132 -38.2515 177.4934 -63.1261 57.9205 -63.9848 55.3957 176.4424 55.8788 175.2593 -63.694 60.0079 -179.9516 -59.8656 -61.2676 58.7729 178.8589 -179.9157 -59.8753 60.2107 -176.6281 -56.8525 63.7915 -54.2829 65.4927 -173.8634 65.3243 -174.9001 -54.2561 178.6692 -0.6526 1.2038 -178.118 -178.5366 0.9187 -1.0355 178.4198 0.0906 -178.9631 179.4216 0.3679 -0.4257 179.1001 -179.8848 -0.3591 176.8701 -1.5905 -4.0866 177.4528 -176.6869 1.7569 3.7872 -177.7691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 7021 NPrTT= 34261 LenC2= 6186 LenP2D= 20130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.39D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00235 0.00236 0.00534 0.00689 0.00838 0.01646 0.01759 0.02003 0.02087 0.02093 0.02134 0.02144 0.02168 0.02185 0.04729 0.05210 0.05289 0.05345 0.05362 0.05539 0.05544 0.05599 0.05990 0.09561 0.14049 0.15028 0.15586 0.15817 0.15907 0.15928 0.15997 0.15999 0.16000 0.16001 0.16004 0.16028 0.16037 0.16134 0.16294 0.17442 0.19397 0.20670 0.22104 0.23316 0.24084 0.24981 0.25805 0.27068 0.28146 0.28258 0.28475 0.29261 0.30652 0.33661 0.34156 0.34170 0.34191 0.34196 0.34207 0.34246 0.34257 0.34308 0.34463 0.34596 0.34848 0.34960 0.35887 0.41800 0.41940 0.44998 0.45521 0.46484 0.47182 0.68906 RFO step: Lambda=-2.22863999D-08. 1 2 0.00040829 0.00000013 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 3.49802 3.75786 3.08946 3.53846 2.91978 2.92928 2.94759 2.94750 2.68412 2.69515 2.08788 2.08950 2.08969 2.08834 2.08957 2.08720 2.08949 2.08863 2.08713 2.66882 2.06522 2.65656 2.06949 2.66049 2.06929 2.66116 2.07142 1.92448 1.48147 1.81855 1.96743 1.96383 1.90320 1.90586 1.89148 1.89102 1.90784 2.13833 2.08682 2.05803 1.90960 1.95291 1.95256 1.87569 1.87605 1.89388 1.93693 1.91810 1.95301 1.88953 1.88277 1.88140 1.91750 1.93757 1.95295 1.88900 1.88105 1.88366 2.11869 2.09704 2.06743 2.12414 2.09047 2.06858 2.06885 2.10237 2.11187 2.06615 2.13348 2.08354 2.09278 2.05979 2.13049 1.42443 -3.05651 1.24061 -1.91749 -3.12907 -0.00398 0.00594 -3.13891 -2.09322 1.04511 2.10633 -1.03852 3.14025 -1.06619 1.06327 -1.03703 1.03972 -3.11401 1.03132 3.10807 -1.04566 1.06039 -3.13334 -1.04376 -1.08274 1.00671 3.09629 -3.14039 -1.05094 1.03864 3.12840 -1.06599 1.03969 -1.01030 1.07850 -3.09901 1.04764 3.13644 -1.04106 3.13838 0.00424 -0.00001 -3.13414 -3.14052 -0.00107 -0.00204 3.13742 0.00392 -3.12356 3.13818 0.01070 0.00007 3.13890 -3.13940 -0.00058 3.11837 -0.00603 -0.03742 3.12136 -3.12064 0.00407 0.02364 -3.13483 -0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00009 -0.00008 -0.00007 -0.00006 -0.00005 0.00000 0.00005 0.00000 0.00005 -0.00001 0.00004 0.00005 0.00005 0.00003 0.00002 0.00002 0.00000 0.00003 0.00004 0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 0.00004 0.00002 0.00003 0.00003 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00006 0.00007 0.00006 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00007 0.00021 -0.00009 0.00008 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00013 -0.00011 0.00005 0.00008 -0.00008 0.00009 -0.00009 0.00000 0.00005 0.00003 -0.00005 0.00001 0.00004 -0.00008 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00006 -0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00006 0.00061 0.00062 0.00055 0.00041 0.00040 0.00025 -0.00056 -0.00014 -0.00057 -0.00014 -0.00061 -0.00019 -0.00007 -0.00009 -0.00005 -0.00001 -0.00003 0.00002 0.00006 0.00004 0.00008 -0.00017 -0.00022 -0.00024 -0.00013 -0.00017 -0.00020 -0.00021 -0.00025 -0.00028 -0.00031 -0.00030 -0.00034 -0.00043 -0.00043 -0.00046 -0.00039 -0.00038 -0.00042 0.00033 0.00020 -0.00009 -0.00022 -0.00028 -0.00025 0.00012 0.00015 0.00004 -0.00008 0.00017 0.00004 -0.00010 0.00012 -0.00013 0.00009 -0.00017 -0.00002 -0.00005 0.00010 0.00020 0.00005 -0.00001 -0.00017 -0.00006 0.00020 -0.00009 0.00008 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00010 0.00005 0.00007 -0.00010 0.00006 -0.00007 0.00002 0.00004 0.00004 -0.00006 0.00001 0.00005 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00006 -0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00006 0.00069 0.00071 0.00048 0.00034 0.00034 0.00020 -0.00056 -0.00009 -0.00057 -0.00010 -0.00062 -0.00015 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00009 0.00008 0.00010 -0.00017 -0.00021 -0.00023 -0.00010 -0.00014 -0.00016 -0.00018 -0.00022 -0.00025 -0.00026 -0.00025 -0.00030 -0.00040 -0.00039 -0.00043 -0.00033 -0.00032 -0.00036 0.00033 0.00021 -0.00013 -0.00025 -0.00029 -0.00028 0.00016 0.00017 0.00008 -0.00007 0.00020 0.00004 -0.00013 0.00011 -0.00014 0.00009 -0.00020 -0.00005 -0.00005 0.00010 0.00022 0.00008 -0.00001 -0.00015 3.49796 3.75806 3.08937 3.53854 2.91975 2.92926 2.94759 2.94754 2.68411 2.69516 2.08789 2.08952 2.08972 2.08836 2.08957 2.08721 2.08950 2.08866 2.08714 2.66885 2.06524 2.65657 2.06950 2.66049 2.06929 2.66117 2.07141 1.92437 1.48137 1.81861 1.96749 1.96373 1.90326 1.90579 1.89150 1.89106 1.90788 2.13827 2.08683 2.05808 1.90954 1.95294 1.95258 1.87570 1.87606 1.89387 1.93694 1.91804 1.95307 1.88953 1.88279 1.88138 1.91752 1.93757 1.95296 1.88899 1.88106 1.88361 2.11868 2.09701 2.06747 2.12410 2.09047 2.06861 2.06881 2.10235 2.11193 2.06613 2.13349 2.08356 2.09274 2.05978 2.13055 1.42512 -3.05580 1.24108 -1.91715 -3.12874 -0.00379 0.00538 -3.13900 -2.09379 1.04502 2.10571 -1.03867 3.14023 -1.06622 1.06326 -1.03702 1.03971 -3.11399 1.03141 3.10815 -1.04555 1.06023 -3.13355 -1.04399 -1.08284 1.00658 3.09613 -3.14057 -1.05116 1.03839 3.12813 -1.06624 1.03939 -1.01070 1.07811 -3.09944 1.04731 3.13613 -1.04143 3.13871 0.00446 -0.00014 -3.13439 -3.14081 -0.00135 -0.00188 3.13759 0.00400 -3.12363 3.13837 0.01075 -0.00006 3.13900 -3.13955 -0.00049 3.11817 -0.00609 -0.03747 3.12146 -3.12042 0.00414 0.02363 -3.13499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.001804 0.000408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.395822e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 3 3 4 14 6 7 8 9 10 11 15 16 17 18 19 20 21 22 23 12 24 13 25 14 26 14 27 1.8511 1.9886 1.6349 1.8725 1.5451 1.5501 1.5598 1.5598 1.4204 1.4262 1.1049 1.1057 1.1058 1.1051 1.1058 1.1045 1.1057 1.1053 1.1045 1.4123 1.0929 1.4058 1.0951 1.4079 1.095 1.4082 1.0961 -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 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 4 1 6 6 6 7 7 8 5 5 10 5 5 5 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 12 6 6 13 10 10 14 11 11 14 2 2 12 2 2 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 14 14 2 7 8 9 8 9 9 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 110.2647 84.8817 104.1954 112.7253 112.5191 109.0454 109.1977 108.3738 108.3473 109.3112 122.5173 119.566 117.9164 109.412 111.8936 111.8734 107.4691 107.4899 108.5116 110.9782 109.8991 111.8993 108.2621 107.8751 107.796 109.8648 111.0143 111.8959 108.2316 107.7762 107.9256 121.3922 120.1515 118.4549 121.7041 119.7752 118.5207 118.5365 120.4569 121.0015 118.3819 122.2397 119.3782 119.9077 118.0172 122.068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 3 3 4 4 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 24 24 6 6 25 25 10 10 26 26 11 11 27 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 1 12 13 12 13 10 11 10 11 10 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 2 13 2 13 2 12 2 81.6136 -175.1254 71.0816 -109.8639 -179.2826 -0.2281 0.3403 -179.8464 -119.9327 59.8806 120.684 -59.5027 179.9232 -61.088 60.921 -59.4172 59.5717 -178.4194 59.0905 178.0794 -59.9116 60.7561 -179.5271 -59.8031 -62.0363 57.6805 177.4045 -179.9311 -60.2143 59.5097 179.244 -61.0766 59.57 -57.886 61.7935 -177.56 60.0255 179.7049 -59.6486 179.8158 0.2431 -0.0005 -179.5731 -179.9385 -0.0611 -0.1166 179.7607 0.2245 -178.9666 179.8042 0.6131 0.0043 179.8455 -179.8746 -0.0334 178.6694 -0.3457 -2.1441 178.8408 -178.7998 0.2331 1.3543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.6237999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,14,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.3/rA:27ClS3OO1CC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s5;s5;s5;s5;s6;s6;s10;s11;s2s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845044 0.000000 1.676760 1.764458 0.000000 3.309941 1.460625 2.637935 0.000000 8.046005 6.105442 6.373920 6.749997 0.000000 6.594474 4.572582 4.917724 5.260888 1.532903 0.000000 8.655232 6.832861 7.019387 7.706217 1.540116 2.542056 0.000000 8.286686 6.720505 6.670979 7.255768 1.540815 2.472865 2.517605 0.000000 9.036461 6.792557 7.366611 7.231513 1.540979 2.524755 2.493201 2.524597 0.000000 5.785811 4.037683 4.150613 5.056942 2.560954 1.404272 2.891856 3.368724 3.766006 0.000000 6.295065 4.046281 4.669374 4.375046 2.546028 1.407169 3.826188 3.218198 2.914927 2.418960 0.000000 4.486242 2.735290 2.877789 3.913522 3.847719 2.435879 4.273611 4.558220 4.893788 1.397994 2.795478 0.000000 5.128963 2.751396 3.588281 2.981526 3.835630 2.435986 4.953653 4.444595 4.270476 2.795556 1.395186 2.424372 0.000000 4.081071 1.770282 2.485273 2.647063 4.336192 2.803544 5.123174 4.994290 5.085012 2.412842 2.412001 1.394518 1.395982 0.000000 9.715776 7.903604 8.078759 8.728876 2.187207 3.497226 1.095830 2.802557 2.705854 3.974567 4.677628 5.362819 5.902067 6.176965 0.000000 8.281627 6.771832 6.705680 7.764046 2.199613 2.843405 1.095414 2.748784 3.469865 2.736605 4.235347 4.075634 5.202358 5.130352 1.759692 0.000000 8.689185 6.693566 7.075503 7.628703 2.192322 2.793967 1.095365 3.484348 2.776480 2.963346 4.001157 4.213076 4.998710 5.071468 1.764864 1.771389 0.000000 7.804566 6.569237 6.248901 7.219690 2.193404 2.724090 2.786993 1.095797 3.490930 3.184104 3.617153 4.303900 4.630749 4.916043 3.191126 2.568218 3.781253 0.000000 9.360186 7.805211 7.752061 8.331447 2.190645 3.447817 2.764052 1.094821 2.781294 4.328468 4.198999 5.586790 5.483580 6.068521 2.601972 3.062443 3.792643 1.766787 0.000000 8.123172 6.559104 6.544182 6.883201 2.195473 2.725475 3.486586 1.095600 2.789406 3.789025 2.972198 4.764779 4.139816 4.906619 3.802713 3.776584 4.349539 1.763874 1.765962 0.000000 10.053989 7.868584 8.379697 8.321643 2.189249 3.485077 2.695222 2.823732 1.095475 4.636112 3.983406 5.858416 5.353787 6.145531 2.443777 3.703706 3.067602 3.824360 2.637509 3.206783 0.000000 9.064009 6.625588 7.413960 7.096971 2.191716 2.761843 2.790305 3.487929 1.095418 3.845641 3.068022 4.851973 4.260194 5.007456 3.107850 3.816894 2.626271 4.348509 3.811627 3.777232 1.766369 0.000000 8.978822 6.719860 7.341432 6.941362 2.201058 2.828041 3.469146 2.749754 1.095498 4.211403 2.705154 5.165331 4.027988 5.081579 3.704142 4.346871 3.811279 3.774410 3.072693 2.564897 1.760211 1.768363 0.000000 6.344361 4.883402 4.793712 6.017632 2.775285 2.168855 2.529884 3.513236 4.123028 1.089688 3.412864 2.148545 3.884974 3.394489 3.571280 2.037263 2.615418 3.154243 4.314846 4.186730 4.809417 4.232111 4.765631 0.000000 7.164401 4.900764 5.586975 4.977756 2.743850 2.168408 4.190717 3.247018 2.605539 3.410797 1.090216 3.885565 2.149993 3.396685 4.853275 4.772351 4.437942 3.897878 4.074695 2.764800 3.607169 2.872000 2.013856 4.321118 0.000000 4.087090 2.880829 2.683816 4.255984 4.717982 3.420960 4.888375 5.382061 5.851133 2.158317 3.887029 1.091814 3.416591 2.166592 5.970814 4.502622 4.765077 4.973156 6.373073 5.676961 6.765154 5.776852 6.203491 2.466082 4.977008 0.000000 5.257468 2.897931 3.917309 2.567856 4.709383 3.428179 5.930500 5.220447 4.913737 3.890273 2.164233 3.415473 1.094903 2.164424 6.825943 6.244581 5.973015 5.481192 6.222198 4.734505 5.983146 4.881798 4.464991 4.979534 2.479606 4.320246 0.000000 1.4424508 0.2249715 0.2105413 -9.93185 -9.93185 -9.93098 -9.92912 -9.92087 -9.92082 -9.89145 -9.89106 -9.89057 -9.21646 -7.83816 -7.04675 -7.02657 -7.02552 -5.85909 -5.85653 -5.84790 -1.04109 -0.97669 -0.81822 -0.77370 -0.74463 -0.70385 -0.69807 -0.63406 -0.63196 -0.62888 -0.57214 -0.55566 -0.51364 -0.48963 -0.46251 -0.44231 -0.43549 -0.42113 -0.40520 -0.40086 -0.39592 -0.38850 -0.38558 -0.36708 -0.36302 -0.34612 -0.34468 -0.33783 -0.33288 -0.32550 -0.30625 -0.30112 -0.29791 -0.29182 -0.25838 -0.25042 -0.24655 -0.23304 -0.21359 -0.11264 -0.06568 -0.05417 -0.03029 0.02966 0.03961 0.06889 0.08339 0.08917 0.10383 0.11403 0.11645 0.12051 0.14046 0.14632 0.14787 0.15939 0.16279 0.16561 0.18481 0.18997 0.20383 0.20913 0.21213 0.21410 0.23937 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2.781919 2.867601 4.215596 4.196387 5.217759 5.182677 1.782675 1.794955 0.000000 8.027896 6.776223 6.336720 7.258365 2.210987 2.788387 2.789026 1.105104 3.517998 3.596623 3.411366 4.670144 4.526171 5.034309 3.123937 2.590286 3.818388 0.000000 9.622006 7.985318 7.858473 8.353713 2.197669 3.493761 2.736635 1.105754 2.781975 4.566035 4.100366 5.814143 5.448991 6.156484 2.489673 3.085655 3.759915 1.791590 0.000000 8.461066 6.733812 6.702701 6.862916 2.222161 2.794264 3.504247 1.104496 2.806084 4.085437 2.793894 5.046829 4.059390 5.010294 3.752817 3.816687 4.389400 1.786187 1.785815 0.000000 10.289214 7.978288 8.440310 8.339836 2.197154 3.495142 2.737216 2.779848 1.105711 4.572635 4.099070 5.821878 5.449513 6.160017 2.487081 3.758547 3.091426 3.797814 2.558702 3.141454 0.000000 9.341585 6.766112 7.513307 7.236383 2.211520 2.794554 2.787039 3.518421 1.105258 3.612122 3.414419 4.688693 4.532801 5.045696 3.116536 3.818304 2.590479 4.384365 3.798923 3.829351 1.791334 0.000000 9.227050 6.723673 7.388967 6.844766 2.222050 2.795264 3.503890 2.807129 1.104460 4.091074 2.792223 5.053863 4.059656 5.013249 3.750929 4.389208 3.817450 3.828868 3.145904 2.616213 1.785526 1.786856 0.000000 6.639035 5.007577 4.977630 6.176271 2.822657 2.184310 2.511051 3.926869 3.940044 1.092865 3.437588 2.158626 3.923335 3.408619 3.593196 2.283634 2.293912 3.793994 4.677631 4.602817 4.689724 3.818464 4.613179 0.000000 7.278207 4.977713 5.497721 4.898355 2.760600 2.187380 4.275662 2.922751 2.920126 3.436317 1.095126 3.919334 2.155391 3.405174 4.910072 4.718832 4.716304 3.470103 3.822105 2.299785 3.818275 3.469631 2.295506 4.352658 0.000000 4.502825 2.985398 3.035585 4.486069 4.781272 3.461001 4.933626 5.718866 5.736902 2.182058 3.919201 1.095019 3.455524 2.183862 6.035430 4.669292 4.679240 5.476131 6.683011 6.047883 6.699161 5.510911 6.063677 2.488124 5.014216 0.000000 5.385728 2.910587 3.816846 2.415579 4.763576 3.477039 6.041856 5.106604 5.108321 3.926394 2.195874 3.445213 1.096147 2.167752 6.918769 6.248453 6.246240 5.280642 6.139890 4.574683 6.140145 5.287449 4.575114 5.018939 2.513683 4.344884 0.000000 1.2212930 0.2156468 0.2016282 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= 175 175 175 176 176 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 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= 7021 NPrTT= 34261 LenC2= 6149 LenP2D= 19906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.13D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1395.90011427137 -1395.11918721214 0.780927059230 -1395.26246450627 -0.143277294131 -1395.96648706708 -0.704022560807 -1396.31407561122 -0.347588544142 -1396.35978508503 -0.045709473806 -1396.37313345453 -0.013348369498 -1396.37519045769 -0.002057003168 -1396.37540980275 -0.000219345053 -1396.37545574835 -0.000045945603 -1396.37546911029 -0.000013361936 -1396.37546541764 0.000003692650 -1396.37546970055 -0.000004282912 -1396.37546970907 -0.000000008523 -1396.37546983773 -0.000000128660 -1396.37546985139 -0.000000013656 -1396.37546985159 -0.000000000205 -1396.37546985165 -0.000000000053 -1396.37546985164 0.000000000005 -1396.37546985 19 1.392898042393e+03 -5.503838301728e+03 1.609697887861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95305953e+00 1.84170355e-01 -6.54651152e-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 17 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.083490942 0.027846427 0.002327621 -0.029893228 0.047409388 -0.151907989 -0.068232409 0.035016060 0.019687438 0.057216024 -0.115181792 0.123010610 -0.001407685 -0.001205831 -0.003090181 -0.011849732 -0.000486489 -0.000201515 -0.000376477 0.001958297 -0.000942178 -0.001300026 0.002800487 0.004535924 -0.001139126 -0.002599534 0.001468756 0.000307488 0.005611300 -0.003163244 -0.000264691 -0.002568405 0.003959221 0.000927117 0.008344021 -0.009572262 0.005703779 -0.011025709 0.008719365 -0.028854139 0.004127315 0.007700145 -0.005785335 -0.000371625 0.002697886 0.001063661 0.006060042 -0.000363170 0.001837721 -0.003446892 -0.005694150 0.003066606 0.005609216 -0.001216938 -0.007815731 0.000120618 -0.000014417 0.002922720 -0.003652400 0.004563308 -0.006191948 0.002560164 0.000723316 0.001795496 -0.003409274 -0.005510679 0.000585490 -0.002897466 0.004800921 -0.000138724 0.001218583 -0.001692336 0.000202646 -0.001995651 0.001061762 0.001934604 0.000867361 -0.001665369 0.002194955 -0.000708210 -0.000221846 0.151907989 0.030203341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1396.43441115759 -1396.43441700796 -0.000005850374 -1396.43441606918 0.000000938777 -1396.43441704003 -0.000000970846 -1396.43441709582 -0.000000055792 -1396.43441710234 -0.000000006522 -1396.43441710384 -0.000000001502 -1396.43441710391 -0.000000000062 -1396.43441710395 -0.000000000047 -1396.43441710393 0.000000000019 -1396.43441710 10 1.391319544000e+03 -5.422874926197e+03 1.570483740405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724124 -88.230147 -18.829086 -18.780261 -9.959096 -9.941873 -9.941671 -9.938813 -9.934255 -9.929570 -9.929310 -9.898068 -9.898041 -9.897115 -9.200097 -7.825241 -7.030026 -7.011182 -7.010131 -5.845867 -5.844043 -5.838273 -0.942064 -0.894956 -0.812350 -0.763549 -0.723670 -0.704832 -0.695807 -0.639843 -0.632625 -0.629532 -0.572795 -0.560372 -0.514103 -0.471661 -0.441984 -0.427973 -0.427006 -0.422428 -0.405446 -0.402617 -0.390349 -0.374734 -0.371890 -0.364554 -0.350493 -0.345609 -0.340597 -0.334673 -0.332767 -0.310849 -0.305959 -0.303670 -0.294662 -0.289135 -0.253366 -0.248475 -0.246997 -0.230633 -0.224680 -0.153813 -0.113645 -0.064113 -0.054631 -0.032153 -0.012610 0.064292 0.069320 0.083222 0.100605 0.106505 0.108052 0.115424 0.131995 0.142864 0.143633 0.151376 0.156020 0.162613 0.164345 0.187812 0.197143 0.198683 0.206136 0.222917 0.224883 0.251418 0.252961 0.262804 0.273074 0.274362 0.294321 0.299271 0.313642 0.318108 0.335502 0.339012 0.351428 0.365921 0.371577 0.376133 0.378898 0.387412 0.394183 0.399941 0.409468 0.421158 0.424040 0.435334 0.449272 0.461913 0.483321 0.496906 0.506138 0.514555 0.536129 0.564474 0.587851 0.593969 0.601251 0.616588 0.627693 0.633945 0.650520 0.663448 0.695279 0.720082 0.725691 0.745121 0.753771 0.775872 0.795376 0.813573 0.831253 0.879484 0.909056 0.938536 0.951546 0.953263 0.985965 1.013661 1.037371 1.049993 1.058115 1.075639 1.088856 1.128653 1.133091 1.137812 1.151282 1.172171 1.221031 1.244603 1.253021 1.286510 1.324487 1.425895 1.471417 1.509305 5.021085 5.066706 5.096108 5.843477 5.845558 5.868352 7.353665 8.481425 22.303538 22.515984 22.550368 22.573308 22.614325 22.616728 22.641387 22.691692 22.703411 22.765333 41.302961 41.418430 191.591805 217.324201 137.017607 121.096652 29.121673 29.119319 15.953298 15.954633 15.955490 15.960344 15.954043 15.954181 15.954202 15.956339 15.956404 15.956591 21.401666 18.401060 20.478748 20.502049 20.503481 17.464461 17.469028 17.475835 2.627771 2.840540 1.519636 1.508723 2.599089 1.615943 2.504190 2.482751 1.362332 1.337763 1.489598 1.741322 1.239680 1.471196 1.423898 2.074483 1.448876 1.234541 0.975032 1.189284 1.128846 1.936559 1.914302 1.089603 2.031433 1.098339 1.167258 1.344478 1.059589 2.154821 1.306003 1.421553 1.354494 2.337726 1.189225 2.378649 1.426604 2.476631 2.549907 2.873103 3.128455 1.434468 1.644386 2.660579 2.703007 1.082927 1.691178 1.121832 1.238213 1.143530 1.095160 1.264141 1.417539 1.138180 1.175305 1.134552 1.052048 0.912634 1.096021 0.952342 1.239278 1.342835 1.324797 1.508066 1.433496 1.357600 1.574360 1.456567 1.092988 1.185674 1.452541 1.344511 1.797270 1.516796 1.637616 1.703507 1.818627 2.155198 1.742466 2.191183 1.040622 2.063859 2.199045 2.193665 2.101522 2.210807 2.105927 2.390814 2.215436 1.889842 2.067544 2.140435 1.795880 2.515937 2.157870 3.073395 3.055422 2.833571 2.688073 2.945981 2.720923 2.132510 2.456267 2.963804 2.376322 2.738481 2.313484 2.951744 2.476162 2.737613 2.636937 2.791101 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74392 1.22391 0.97487 1.01229 1.11648 0.89595 1.77857 1.80014 1.80559 0.22973 0.22831 0.22772 0.60446 0.88120 0.95396 0.48799 0.92500 1.00835 0.74130 1.22694 0.98272 1.00214 1.16873 0.80015 1.79634 1.79095 1.79972 0.21011 0.21152 0.20934 0.68356 0.59968 0.72633 0.43450 0.36703 0.46642 1.13310 0.85871 1.00402 0.98736 0.81608 0.99213 1.34546 0.35888 0.39384 0.55203 1.13288 0.85890 0.98480 1.01840 1.24308 0.97552 1.02948 0.50731 0.39003 0.39108 1.17439 0.81396 0.72548 0.51563 0.84064 0.85995 0.86292 0.05686 0.01138 0.00976 1.17449 0.81386 0.76020 0.43663 0.90969 0.79350 0.84714 -0.14071 0.02228 -0.11927 1.17426 0.81424 0.72321 0.71825 0.91124 0.90010 0.89391 0.23981 0.19132 0.17778 1.17428 0.81427 0.72561 0.70219 0.92027 0.91409 0.86314 0.21600 0.21976 0.14096 1.17428 0.81427 0.72567 0.70184 0.90692 0.86634 0.92397 0.20108 0.13831 0.23988 1.17437 0.81400 0.75077 0.57630 0.91068 0.83184 0.87472 0.03593 0.23266 0.19368 1.17437 0.81399 0.75262 0.54813 0.91565 0.82375 0.87621 0.07649 0.19198 0.19701 1.17440 0.81402 0.75497 0.53779 0.92130 0.81370 0.87176 0.00086 0.14550 0.15895 1.17438 0.81399 0.75284 0.56687 0.92447 0.82496 0.86405 -0.02210 0.19827 0.14088 1.17444 0.81389 0.74446 0.63725 0.80904 0.86639 0.89882 -0.01998 0.18923 0.12610 0.51082 0.26638 0.51116 0.26945 0.51127 0.27178 0.51013 0.26204 0.51039 0.27588 0.51289 0.26981 0.51039 0.27497 0.51037 0.26507 0.51300 0.26970 0.51683 0.22306 0.51598 0.24247 0.51223 0.23353 0.50475 0.20397 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 C C C C C C C C C C H H H H H H H H H H H H H 0.101550 0.782522 -0.441613 -0.531473 0.129035 0.502202 -0.744136 -0.690556 -0.692564 -0.394953 -0.370195 -0.193249 -0.238612 -0.239627 0.222797 0.219393 0.216951 0.227831 0.213724 0.217294 0.214639 0.224558 0.217299 0.260109 0.241550 0.254238 0.291285 0.00000 -2.20117901e+00 -1.39542561e-02 -8.38859787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5948 -0.0355 -2.1322 5.9875 -103.3134 -102.1799 -94.3269 0.8029 -8.3020 -1.9936 -3.3734 -2.2398 5.6132 0.8029 -8.3020 -1.9936 -183.2582 -26.1606 3.8572 -58.2560 6.3263 -20.3737 -42.3176 -9.7598 0.2780 8.7056 -5609.8441 -845.8375 -483.5490 -103.4858 -36.6677 -184.2906 59.1986 55.8728 40.9688 -1147.2659 -1045.0699 -212.1371 47.4607 4.3224 -59.0740 0 -1396.4344171 2.15E-9 1.79E-5 -2.5080143,-1.6652268,4.173241,0.5969653,-6.1723036,-1.482175 C01 [X(C10H13Cl1O2S1)] -2.201179 -0.0139543 -0.8388598 @ -0.000016815 -0.000007442 -0.000006078 0.000036013 -0.000093778 0.000015698 0.000014454 0.000046088 0.000019834 -0.000013044 0.000038732 -0.000048364 -0.000024101 -0.000003752 -0.000005085 0.000012588 0.000023496 0.000003420 0.000020903 -0.000004751 0.000008745 0.000004166 0.000001745 0.000006567 0.000007610 0.000016226 0.000007820 -0.000021254 -0.000002390 0.000002773 -0.000008642 -0.000015406 0.000000022 0.000038625 0.000000628 -0.000008804 0.000022334 0.000002585 0.000006311 -0.000046944 0.000010116 0.000006564 -0.000003271 -0.000001069 0.000008543 0.000001922 0.000009031 -0.000000894 0.000000100 0.000000120 -0.000008314 0.000004656 0.000006981 0.000001177 -0.000000779 -0.000001358 -0.000001312 -0.000000729 -0.000004050 0.000008319 -0.000006124 -0.000001599 0.000002698 -0.000000516 -0.000007608 -0.000007940 0.000002499 -0.000008944 -0.000000292 -0.000011604 0.000001844 -0.000004704 -0.000002191 -0.000003308 0.000001046 -0.000006991 0.000002243 -0.000003685 -0.000002866 -0.000004380 -0.000004065 219.6237999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,14,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.3/rA:27ClS3OO1CC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s5;s5;s5;s5;s6;s6;s10;s11;s2s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000222493 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.6237999999999 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,14,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.3/rA:27ClS3OO1CC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s5;s5;s5;s5;s6;s6;s10;s11;s2s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19083.inp" -scrdir="/scratch/" chk=000222493-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 000222493 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000517 0.000100 0.198892 0.030214 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.094857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.6371870369 182 412 182 61 61 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 0 219.6237999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,14,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.3/rA:27ClS3OO1CC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s5;s5;s5;s5;s6;s6;s10;s11;s2s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.197647 0.000000 1.851073 1.988577 0.000000 3.898185 1.634873 2.979818 0.000000 8.244517 6.241341 6.413778 6.802822 0.000000 6.804820 4.696969 4.960028 5.325593 1.545083 0.000000 8.786886 7.016214 7.028419 7.844049 1.550111 2.573847 0.000000 8.543952 6.897604 6.770531 7.274174 1.559797 2.528459 2.521925 0.000000 9.284908 6.889785 7.434471 7.259163 1.559751 2.530814 2.521467 2.544583 0.000000 6.061780 4.159044 4.292035 5.189131 2.600804 1.420376 2.911736 3.648229 3.655915 0.000000 6.454599 4.133816 4.628948 4.353260 2.568269 1.426212 3.901483 3.079382 3.079113 2.438934 0.000000 4.820618 2.849054 3.096888 4.089304 3.900233 2.470180 4.322251 4.810810 4.819740 1.412278 2.824281 0.000000 5.319662 2.822503 3.563034 2.954726 3.875652 2.473390 5.046232 4.388217 4.389930 2.830612 1.405789 2.463823 0.000000 4.378733 1.872474 2.606957 2.771352 4.369504 2.824820 5.187613 5.084078 5.088639 2.424116 2.416898 1.407872 1.408224 0.000000 9.841318 8.082920 8.082874 8.841636 2.182200 3.520372 1.104861 2.740571 2.737260 4.009328 4.732238 5.421309 5.977488 6.237027 0.000000 8.332750 6.944077 6.659412 7.886038 2.214428 2.863142 1.105718 2.779936 3.507082 2.865727 4.218298 4.194405 5.220253 5.184116 1.782357 0.000000 8.869406 6.933724 7.136699 7.872029 2.214250 2.861576 1.105817 3.507461 2.781920 2.867600 4.215596 4.196387 5.217758 5.182677 1.782675 1.794955 0.000000 8.027896 6.776224 6.336720 7.258366 2.210987 2.788387 2.789026 1.105104 3.517998 3.596624 3.411367 4.670145 4.526171 5.034309 3.123937 2.590286 3.818388 0.000000 9.622005 7.985319 7.858472 8.353713 2.197669 3.493761 2.736636 1.105754 2.781976 4.566035 4.100366 5.814143 5.448990 6.156484 2.489673 3.085655 3.759915 1.791589 0.000000 8.461066 6.733813 6.702701 6.862917 2.222161 2.794264 3.504247 1.104496 2.806084 4.085437 2.793895 5.046829 4.059390 5.010294 3.752817 3.816687 4.389400 1.786187 1.785815 0.000000 10.289214 7.978289 8.440309 8.339836 2.197154 3.495142 2.737216 2.779848 1.105712 4.572635 4.099070 5.821878 5.449513 6.160017 2.487081 3.758546 3.091426 3.797814 2.558702 3.141454 0.000000 9.341585 6.766112 7.513307 7.236383 2.211520 2.794554 2.787038 3.518421 1.105256 3.612122 3.414419 4.688694 4.532801 5.045696 3.116535 3.818303 2.590480 4.384365 3.798923 3.829350 1.791333 0.000000 9.227050 6.723674 7.388966 6.844767 2.222050 2.795264 3.503890 2.807128 1.104460 4.091074 2.792223 5.053863 4.059656 5.013248 3.750929 4.389207 3.817450 3.828868 3.145904 2.616213 1.785526 1.786855 0.000000 6.639035 5.007578 4.977631 6.176271 2.822657 2.184309 2.511050 3.926868 3.940044 1.092865 3.437588 2.158627 3.923335 3.408620 3.593195 2.283633 2.293911 3.793994 4.677631 4.602817 4.689723 3.818464 4.613178 0.000000 7.278207 4.977714 5.497721 4.898355 2.760600 2.187381 4.275662 2.922750 2.920126 3.436317 1.095126 3.919334 2.155391 3.405175 4.910072 4.718832 4.716304 3.470103 3.822105 2.299785 3.818275 3.469630 2.295506 4.352659 0.000000 4.502825 2.985398 3.035585 4.486069 4.781272 3.461002 4.933626 5.718866 5.736902 2.182059 3.919201 1.095019 3.455524 2.183862 6.035430 4.669293 4.679241 5.476132 6.683011 6.047884 6.699161 5.510911 6.063677 2.488125 5.014217 0.000000 5.385728 2.910588 3.816846 2.415580 4.763576 3.477039 6.041855 5.106604 5.108320 3.926394 2.195873 3.445213 1.096147 2.167752 6.918769 6.248452 6.246240 5.280642 6.139890 4.574683 6.140145 5.287449 4.575113 5.018939 2.513683 4.344884 0.000000 C10H13ClO2S 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 0 219.6237999999999 AuxInfo=1/0/N:7,8,9,10,11,12,13,6,14,5,1,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.3/rA:27ClS3OO1CC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s5;s5;s5;s5;s6;s6;s10;s11;s2s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2212928 0.2156468 0.2016282 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= 7021 NPrTT= 34261 LenC2= 6149 LenP2D= 19906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.13D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 174 174 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1395.91904820152 -1394.86218407131 1.056864130208 -1393.90322986842 0.958954202884 -1396.00679144773 -2.103561579304 -1396.30636813174 -0.299576684012 -1396.38196329629 -0.075595164552 -1396.43106253041 -0.049099234114 -1396.43293023603 -0.001867705626 -1396.43429406778 -0.001363831750 -1396.43437564367 -0.000081575887 -1396.43439461675 -0.000018973084 -1396.43434472729 0.000049889460 -1396.43433445221 0.000010275081 -1396.43434517185 -0.000010719638 -1396.43434519023 -0.000000018380 -1396.43434537886 -0.000000188630 -1396.43434539568 -0.000000016824 -1396.43434539628 -0.000000000599 -1396.43434539649 -0.000000000207 -1396.43434539648 0.000000000015 -1396.43434540 20 1.391319633615e+03 -5.422874745244e+03 1.570483579195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 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= 8.79D-15 1.19D-09 XBig12= 6.92D+02 1.99D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.79D-15 1.19D-09 XBig12= 6.40D+02 5.50D+00. 81 vectors produced by pass 2 Test12= 8.79D-15 1.19D-09 XBig12= 4.75D+00 5.07D-01. 81 vectors produced by pass 3 Test12= 8.79D-15 1.19D-09 XBig12= 4.37D-03 1.22D-02. 48 vectors produced by pass 4 Test12= 8.79D-15 1.19D-09 XBig12= 1.73D-06 1.19D-04. 10 vectors produced by pass 5 Test12= 8.79D-15 1.19D-09 XBig12= 2.12D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 8.79D-15 1.19D-09 XBig12= 2.55D-14 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.891 7.368 137.424 -3.331 9.738 99.741 456.786 10.745 368.663 -10.649 35.864 185.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1281.300S Mon Dec 4 16:23:57 2017 -100.72415 -88.23014 -18.82909 -18.78026 -9.95909 -9.94187 -9.94166 -9.93881 -9.93425 -9.92956 -9.92930 -9.89807 -9.89804 -9.89711 -9.20012 -7.82524 -7.03005 -7.01121 -7.01016 -5.84586 -5.84404 -5.83827 -0.94206 -0.89496 -0.81235 -0.76355 -0.72367 -0.70483 -0.69581 -0.63984 -0.63262 -0.62953 -0.57279 -0.56037 -0.51410 -0.47166 -0.44198 -0.42797 -0.42700 -0.42242 -0.40545 -0.40261 -0.39034 -0.37473 -0.37189 -0.36455 -0.35049 -0.34561 -0.34060 -0.33467 -0.33277 -0.31086 -0.30596 -0.30367 -0.29466 -0.28913 -0.25336 -0.24847 -0.24699 -0.23063 -0.22468 -0.15382 -0.11364 -0.06411 -0.05463 -0.03215 -0.01261 0.06429 0.06932 0.08323 0.10060 0.10651 0.10805 0.11543 0.13200 0.14287 0.14363 0.15138 0.15602 0.16262 0.16435 0.18783 0.19714 0.19869 0.20614 0.22292 0.22489 0.25142 0.25297 0.26284 0.27307 0.27439 0.29433 0.29927 0.31365 0.31811 0.33551 0.33902 0.35142 0.36592 0.37157 0.37615 0.37890 0.38742 0.39418 0.39994 0.40948 0.42116 0.42407 0.43534 0.44927 0.46192 0.48332 0.49691 0.50612 0.51456 0.53613 0.56450 0.58787 0.59398 0.60126 0.61664 0.62773 0.63396 0.65052 0.66348 0.69529 0.72013 0.72572 0.74514 0.75378 0.77590 0.79540 0.81358 0.83127 0.87949 0.90906 0.93853 0.95156 0.95326 0.98595 1.01366 1.03737 1.04998 1.05816 1.07564 1.08887 1.12865 1.13311 1.13781 1.15129 1.17218 1.22103 1.24460 1.25302 1.28649 1.32450 1.42591 1.47141 1.50932 5.02109 5.06672 5.09611 5.84352 5.84558 5.86841 7.35367 8.48145 22.30354 22.51599 22.55037 22.57331 22.61433 22.61673 22.64139 22.69170 22.70342 22.76534 41.30296 41.41843 191.59181 217.32418 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 C C C C C C C C C C H H H H H H H H H H H H H 0.101505 0.782567 -0.441599 -0.531517 0.129130 0.502329 -0.743994 -0.690571 -0.692683 -0.395085 -0.370159 -0.193232 -0.238647 -0.239615 0.222764 0.219353 0.216921 0.227820 0.213702 0.217282 0.214631 0.224566 0.217312 0.260121 0.241559 0.254228 0.291311 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 Cl S O O C C C C C C C C C C 0.101505 0.782567 -0.441599 -0.531517 0.129130 0.502329 -0.084956 -0.031767 -0.036173 -0.134964 -0.128600 0.060996 0.052664 -0.239615 0.00000 2.17632160e+00 -4.19382310e-01 -7.98608286e-01 2.57891047e+02 7.36813360e+00 1.37424130e+02 -3.33062396e+00 9.73834689e+00 9.97411717e+01 -0.0021 0.0014 0.0026 1.2111 4.8537 7.5466 27.3213 39.5315 52.1945 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 27.2901 39.4846 52.0626 75.6418 95.9767 134.6876 159.8227 188.9542 213.9924 223.2009 244.3906 253.8206 273.8796 308.3074 323.7804 338.8197 373.7418 395.8829 404.9392 425.3929 461.3537 482.3471 551.0305 562.1886 600.5060 623.1663 715.4468 738.4332 830.2638 836.8313 856.9732 876.0167 920.7917 933.1472 946.1247 965.7800 991.6542 994.3458 1021.1000 1024.3916 1052.1710 1106.0028 1120.0175 1193.9407 1202.5393 1215.3515 1271.6827 1298.2172 1368.8972 1378.3578 1379.7077 1401.5969 1407.3862 1460.6511 1463.0775 1465.2637 1473.2203 1482.5152 1488.4621 1498.5869 1574.9341 1590.2748 2975.4685 2977.5053 2981.5819 3071.3036 3073.2558 3074.0594 3080.6695 3082.0031 3084.2061 3132.8923 3146.5250 3151.2191 3178.1470 4.7689 7.1620 3.6585 8.7125 6.3122 6.2647 11.7822 1.4219 3.7321 2.2911 2.7097 1.3359 7.1090 1.0541 2.7287 2.9270 3.9658 3.2497 2.9006 5.2661 3.2318 7.4468 2.8487 3.6951 16.3818 7.1533 5.7968 3.3037 2.6006 1.3877 1.4324 17.8756 1.7343 1.6482 1.2010 1.3527 1.3881 4.3222 1.4243 1.3935 2.9816 2.2447 1.3839 1.1487 2.9448 2.5961 3.1145 1.2793 3.4878 1.1825 1.4134 3.4601 1.2016 1.0516 1.3109 1.0536 1.3592 1.1421 1.0521 1.0816 7.1603 5.9389 1.0353 1.0346 1.0358 1.1005 1.1000 1.1000 1.0995 1.0990 1.0994 1.0874 1.0898 1.0963 1.0938 0.0021 0.0066 0.0058 0.0294 0.0343 0.0670 0.1773 0.0299 0.1007 0.0672 0.0954 0.0507 0.3142 0.0590 0.1685 0.1980 0.3264 0.3001 0.2802 0.5615 0.4053 1.0208 0.5096 0.6881 3.4805 1.6367 1.7482 1.0614 1.0562 0.5725 0.6198 8.0823 0.8663 0.8456 0.6334 0.7434 0.8043 2.5178 0.8750 0.8615 1.9448 1.6178 1.0229 0.9648 2.5090 2.2593 2.9675 1.2703 3.8508 1.3236 1.5852 4.0048 1.4022 1.3219 1.6533 1.3328 1.7380 1.4790 1.3734 1.4311 10.4642 8.8491 5.4004 5.4043 5.4251 6.1161 6.1211 6.1246 6.1482 6.1507 6.1614 6.2881 6.3571 6.4143 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