Gaussian 09 GINC-KIMIK2064 CBGUSER 000101397 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.1195999999998 0 1 AuxInfo=1/0/N:9,10,12,11,13,14,16,15,17,7,8,18,19,6,1,2,4,5,3/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClSO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s3;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23215.inp" -scrdir="/scratch/" chk=000101397.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000101397 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 5 6 9 7 8 20 10 12 11 13 21 22 23 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 1.7211 1.721 1.4512 1.4512 1.7713 1.7769 1.4915 1.5197 1.1001 1.3947 1.3949 1.3809 1.381 1.0915 1.0907 1.0924 1.395 1.0868 1.3949 1.0859 1.3948 1.0841 1.3947 1.0783 1.3948 1.087 1.3949 1.087 1.3948 1.087 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 6 3 3 3 7 7 8 6 6 10 6 6 11 3 3 3 21 21 22 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 6 9 9 7 8 20 8 20 20 10 12 12 11 13 13 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 14 16 16 15 17 17 120.8506 108.0045 107.7148 108.002 107.7188 103.1629 111.3055 108.8402 103.1594 116.4346 109.4324 106.7484 120.009 119.987 120.004 118.996 118.9787 122.0253 109.0517 109.8137 107.754 111.167 109.6253 109.3619 119.9936 120.9194 119.0869 118.9818 121.5261 119.4919 119.9991 122.5431 117.4507 118.9931 125.766 115.1805 120.0036 119.1921 120.8043 120.0061 119.1952 120.7987 120.0013 119.2225 120.7758 120.0002 119.2835 120.7138 119.9983 120.0034 119.9983 120.0016 120.005 119.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 8 8 20 20 3 3 7 7 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 10 12 10 12 10 12 11 13 11 13 11 13 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 173.8653 -56.4953 56.6129 -53.8687 75.7707 -171.1211 60.0 -170.3606 -57.2524 -58.7973 179.1652 60.1281 169.3519 47.3144 -71.7227 55.278 -66.7595 174.2033 -111.4697 68.592 123.0108 -56.9275 1.9029 -178.0354 139.5531 -40.3794 -93.6935 86.374 28.8278 -151.1047 -179.9386 0.0947 -0.0002 -179.967 179.9392 0.931 0.0009 -179.0073 -179.9395 0.2134 -0.0091 -179.8562 179.9443 -3.0248 0.0139 177.0449 0.0015 179.9992 179.9689 -0.0335 0.007 -179.9738 179.8572 -0.1236 -0.0028 -179.787 179.0551 -0.7292 -0.0166 179.4185 -177.3547 2.0804 179.9516 -0.0034 -0.046 179.999 179.9471 -0.0099 -0.0724 179.9706 -179.9509 0.004 -0.1701 179.7849 -179.9423 0.0148 0.6309 -179.4121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 11325 NPrTT= 55710 LenC2= 9753 LenP2D= 30833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.91D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00661 0.00760 0.00825 0.01650 0.01721 0.02093 0.02151 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02163 0.02167 0.02172 0.02206 0.02250 0.02252 0.02353 0.02543 0.05919 0.06324 0.06765 0.07086 0.07224 0.07843 0.07959 0.11231 0.14755 0.15679 0.15978 0.15991 0.15998 0.15999 0.16000 0.16003 0.16019 0.16033 0.16107 0.17288 0.17730 0.19837 0.21701 0.22013 0.22058 0.22797 0.23040 0.24061 0.24156 0.24999 0.25002 0.26040 0.27626 0.29360 0.30893 0.32458 0.33479 0.33727 0.34512 0.34637 0.34703 0.34796 0.35148 0.35161 0.35165 0.35183 0.35288 0.35568 0.36042 0.37078 0.42253 0.42529 0.42839 0.43649 0.45548 0.46281 0.46485 0.46499 0.46559 0.47157 0.47824 0.49040 0.55401 0.92771 RFO step: Lambda=-3.77251782D-07. 1 2 3 0.00199809 0.00000231 0.00000000 0.00000134 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.43653 3.44108 3.08815 3.10558 4.05224 3.62854 2.81725 2.83090 2.08391 2.69365 2.68885 2.68587 2.69068 2.07634 2.07411 2.07717 2.66258 2.07318 2.66484 2.07120 2.66372 2.06283 2.66382 2.06805 2.66387 2.06651 2.66067 2.06634 2.66271 2.06658 2.66154 2.06661 2.10228 1.88947 1.87014 1.87288 1.84793 1.86951 1.85495 1.81637 1.69575 2.13858 1.95077 1.94326 2.06620 2.15238 2.06459 2.05678 2.15432 2.07199 1.87312 1.87799 1.81388 1.97679 1.95368 1.95712 2.11987 2.08758 2.07552 2.11588 2.09010 2.07718 2.11030 2.10006 2.07278 2.10382 2.09768 2.07881 2.06873 2.11101 2.10343 2.06847 2.10963 2.10504 2.07905 2.10443 2.09971 2.07977 2.10287 2.10042 2.07853 2.08083 2.12381 2.07815 2.07934 2.12561 2.88973 -1.11407 0.87874 -1.09943 1.17995 -3.11042 0.87831 -3.12549 -1.13268 -0.90041 -3.03330 1.17166 3.11849 0.98560 -1.09263 1.12388 -1.00900 -3.08723 -1.66007 1.47469 2.54401 -0.60441 0.17008 -2.97834 2.11985 -1.00679 -2.06585 1.09070 0.31094 -2.81570 3.13813 -0.02593 0.00301 3.12214 -3.13294 0.01757 0.00183 -3.13084 3.11349 -0.01944 -0.04233 3.10792 -3.12715 0.09643 0.02951 -3.03009 -0.00734 3.12746 -3.12661 0.00819 0.02133 -3.13039 -3.12886 0.00260 -0.00216 3.13889 3.13065 -0.01148 0.00360 -3.12087 3.06408 -0.06039 -3.13994 0.00703 0.00842 -3.12780 3.14043 0.01323 0.00894 -3.11826 -3.13857 -0.00236 0.00356 3.13977 3.13040 -0.02560 -0.02829 3.09890 -0.00010 -0.00010 0.00026 0.00013 0.00010 0.00013 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00007 -0.00002 -0.00002 0.00004 -0.00006 -0.00004 -0.00002 0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 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 0.00000 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 -0.00009 -0.00007 0.00049 0.00017 0.00266 0.00096 -0.00040 -0.00004 -0.00004 -0.00010 -0.00003 -0.00017 -0.00017 -0.00005 -0.00010 -0.00006 -0.00001 -0.00006 0.00004 -0.00006 0.00000 -0.00007 0.00008 -0.00003 -0.00013 -0.00005 -0.00011 -0.00004 -0.00006 -0.00005 -0.00009 -0.00004 0.00010 0.00054 -0.00023 -0.00006 -0.00011 -0.00031 -0.00071 -0.00075 -0.00062 0.00082 0.00051 0.00016 0.00005 -0.00003 -0.00002 -0.00003 -0.00016 0.00018 -0.00042 -0.00034 -0.00002 0.00033 0.00016 0.00020 0.00003 -0.00007 0.00003 -0.00012 0.00006 0.00006 0.00001 0.00018 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0.00003 -0.00003 0.00001 -0.00004 0.00001 -0.00005 -0.00007 0.00009 0.00003 0.00006 0.00002 0.00008 0.00003 0.00008 0.00002 -0.00018 0.00029 -0.00001 -0.00026 0.00020 -0.00004 -0.00034 -0.00012 0.00007 0.00039 -0.00016 0.00004 -0.00016 0.00015 0.00001 -0.00002 0.00009 -0.00007 0.00004 -0.00007 -0.00014 0.00003 0.00000 0.00012 -0.00003 0.00005 -0.00002 0.00004 0.00002 -0.00007 -0.00004 0.00004 -0.00001 0.00002 0.00007 -0.00010 0.00007 -0.00006 -0.00002 0.00004 0.00000 -0.00003 0.00009 -0.00007 -0.00002 0.00006 -0.00005 -0.00001 0.00004 0.00006 -0.00011 0.00003 0.00006 -0.00009 0.00064 0.00084 0.00088 0.00044 0.00064 0.00067 0.00053 0.00073 0.00076 -0.00124 -0.00126 -0.00129 -0.00115 -0.00117 -0.00120 -0.00093 -0.00095 -0.00098 0.00066 -0.00025 0.00085 -0.00006 0.00051 -0.00040 -0.00059 -0.00088 -0.00090 -0.00118 -0.00063 -0.00092 -0.00041 0.00007 0.00045 0.00093 0.00037 0.00009 -0.00054 -0.00082 -0.00019 0.00019 0.00008 0.00046 -0.00006 0.00009 -0.00035 -0.00020 -0.00012 -0.00009 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0.00109 0.00089 0.00103 0.00135 0.00115 0.00081 0.00113 0.00093 -0.00202 -0.00201 -0.00210 -0.00184 -0.00183 -0.00192 -0.00136 -0.00135 -0.00143 0.00009 -0.00043 0.00137 0.00086 -0.00092 -0.00144 -0.00156 -0.00130 -0.00294 -0.00268 -0.00060 -0.00034 -0.00036 -0.00017 0.00013 0.00032 0.00040 0.00036 -0.00012 -0.00016 0.00009 0.00024 -0.00016 -0.00001 -0.00025 0.00002 0.00001 0.00028 -0.00011 -0.00006 -0.00029 -0.00024 0.00018 0.00005 0.00003 -0.00009 0.00009 -0.00002 0.00012 0.00001 0.00012 0.00011 -0.00012 -0.00013 0.00009 0.00007 0.00004 0.00002 0.00004 -0.00005 0.00017 0.00008 -0.00008 -0.00006 0.00003 0.00004 -0.00019 -0.00010 -0.00018 -0.00009 3.43625 3.44082 3.08884 3.10585 4.05598 3.62983 2.81665 2.83069 2.08388 2.69362 2.68894 2.68578 2.69057 2.07631 2.07407 2.07713 2.66255 2.07316 2.66485 2.07114 2.66369 2.06277 2.66384 2.06796 2.66383 2.06649 2.66063 2.06632 2.66273 2.06655 2.66153 2.06658 2.10221 1.89030 1.86990 1.87256 1.84801 1.86916 1.85391 1.81551 1.69520 2.13979 1.95112 1.94346 2.06609 2.15249 2.06458 2.05674 2.15425 2.07210 1.87273 1.87758 1.81371 1.97716 1.95384 1.95743 2.11988 2.08756 2.07553 2.11580 2.09018 2.07717 2.11028 2.10028 2.07259 2.10376 2.09806 2.07848 2.06876 2.11088 2.10352 2.06851 2.10953 2.10510 2.07908 2.10438 2.09972 2.07978 2.10281 2.10047 2.07857 2.08083 2.12377 2.07817 2.07935 2.12558 2.89050 -1.11298 0.87963 -1.09840 1.18130 -3.10927 0.87912 -3.12436 -1.13174 -0.90244 -3.03531 1.16956 3.11665 0.98377 -1.09454 1.12253 -1.01035 -3.08866 -1.65998 1.47427 2.54539 -0.60355 0.16916 -2.97978 2.11829 -1.00809 -2.06879 1.08802 0.31034 -2.81604 3.13777 -0.02611 0.00315 3.12245 -3.13255 0.01793 0.00171 -3.13100 3.11357 -0.01921 -0.04249 3.10791 -3.12741 0.09645 0.02952 -3.02981 -0.00745 3.12740 -3.12691 0.00795 0.02150 -3.13034 -3.12883 0.00251 -0.00207 3.13887 3.13078 -0.01147 0.00372 -3.12077 3.06396 -0.06052 -3.13985 0.00710 0.00846 -3.12778 3.14047 0.01319 0.00911 -3.11818 -3.13865 -0.00243 0.00359 3.13982 3.13021 -0.02570 -0.02847 3.09881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000033 0.007861 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.835295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 5 6 9 7 8 20 10 12 11 13 21 22 23 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 1.8185 1.8209 1.6342 1.6434 2.1444 1.9201 1.4908 1.498 1.1028 1.4254 1.4229 1.4213 1.4238 1.0988 1.0976 1.0992 1.409 1.0971 1.4102 1.096 1.4096 1.0916 1.4096 1.0944 1.4097 1.0935 1.408 1.0935 1.409 1.0936 1.4084 1.0936 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 6 3 3 3 7 7 8 6 6 10 6 6 11 3 3 3 21 21 22 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 6 9 9 7 8 20 8 20 20 10 12 12 11 13 13 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 14 16 16 15 17 17 120.4517 108.2588 107.151 107.3081 105.8785 107.115 106.2809 104.0704 97.1595 122.5318 111.771 111.3408 118.3844 123.3221 118.2924 117.8448 123.4336 118.7162 107.322 107.6009 103.9276 113.2619 111.9377 112.1346 121.4595 119.6098 118.9185 121.2311 119.7537 119.0134 120.9116 120.3247 118.7618 120.5402 120.1884 119.1073 118.5293 120.9518 120.5177 118.5149 120.8728 120.6097 119.1207 120.5748 120.3045 119.1621 120.4854 120.3452 119.0913 119.2229 121.6851 119.0691 119.1376 121.7883 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 8 8 20 20 3 3 7 7 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 10 12 10 12 10 12 11 13 11 13 11 13 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 165.5695 -63.8314 50.3483 -62.9928 67.6062 -178.214 50.3236 -179.0774 -64.8976 -51.5898 -173.7953 67.1311 178.6761 56.4706 -62.6029 64.3938 -57.8117 -176.8853 -95.1151 84.4937 145.7612 -34.63 9.7446 -170.6465 121.4586 -57.6847 -118.3643 62.4923 17.8158 -161.3276 179.8015 -1.4859 0.1727 178.8853 -179.5044 1.0066 0.1047 -179.3842 178.3896 -1.1141 -2.4255 178.0708 -179.1727 5.525 1.691 -173.6113 -0.4206 179.1902 -179.1418 0.469 1.222 -179.3583 -179.2707 0.149 -0.1236 179.8452 179.3732 -0.658 0.2061 -178.8129 175.5587 -3.4603 -179.9052 0.4028 0.4823 -179.2098 179.9334 0.7582 0.5121 -178.6631 -179.827 -0.1354 0.2041 179.8958 179.3588 -1.4666 -1.6208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1195999999998 AuxInfo=1/0/N:9,10,12,11,13,14,16,15,17,7,8,18,19,6,1,2,4,5,3/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClSO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s3;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.204661 0.000000 6.848804 6.783490 0.000000 8.240470 6.540619 1.451228 0.000000 6.592104 6.899278 1.451153 2.524239 0.000000 6.002265 6.002204 1.771284 2.613920 2.613821 0.000000 4.510756 6.799760 2.698491 3.908565 3.033311 1.491510 0.000000 6.814977 4.482536 2.680549 3.021464 3.216259 1.519669 2.559702 0.000000 6.603164 8.459005 1.776925 2.613969 2.613976 2.779998 3.147551 4.132820 0.000000 4.000199 7.814725 3.696600 4.823690 4.229671 2.500148 1.394742 3.648671 3.551557 0.000000 7.401881 4.000144 3.869636 3.946620 4.579868 2.500141 3.404428 1.380882 5.142231 4.143136 0.000000 4.000080 6.848987 3.278605 4.599693 2.949829 2.500022 1.394918 3.118742 3.900879 2.415965 4.119846 0.000000 7.289551 3.999971 2.967476 3.247462 2.941455 2.500014 3.343227 1.380994 4.668883 4.640408 2.415887 3.375702 0.000000 2.703345 8.750840 4.849359 6.094345 5.106924 3.781945 2.415878 4.821732 4.542075 1.394964 5.303322 2.789633 5.666491 0.000000 8.384210 2.703360 4.961657 4.858921 5.488929 3.781875 4.636567 2.391476 6.399598 5.439206 1.394894 5.108920 2.789522 6.502078 0.000000 2.703411 7.900324 4.538723 5.918538 4.109957 3.781791 2.415965 4.434215 4.820068 2.789760 5.285073 1.394810 4.687284 2.415887 6.228345 0.000000 8.285062 2.703409 4.295284 4.310380 4.219576 3.781737 4.591719 2.391564 6.025762 5.826790 2.789730 4.530153 1.394722 6.801408 2.415893 5.729698 0.000000 1.721067 8.789161 5.194603 6.559076 5.057835 4.281199 2.789690 5.140397 5.093164 2.416073 5.788620 2.415909 5.685742 1.394826 6.846917 1.394823 6.760027 0.000000 8.787736 1.721002 5.133844 5.011105 5.342658 4.281203 5.123055 2.761534 6.774160 6.162717 2.416072 5.279860 2.415855 7.165576 1.394861 6.422041 1.394864 7.278524 0.000000 6.452338 6.406103 2.287986 2.743637 3.474978 1.100092 2.127575 2.117335 2.832545 2.561007 2.572845 3.401141 3.328121 3.953847 3.944000 4.543248 4.473431 4.761715 4.717173 0.000000 6.906629 8.610381 2.369598 2.850832 3.522537 2.906242 3.386085 4.274455 1.091488 3.480377 5.035267 4.429514 5.068020 4.573420 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8.041233 4.099908 3.979201 4.031326 4.749913 2.500647 3.666487 1.421302 5.504958 4.615859 0.000000 4.103807 7.044866 3.665870 5.139417 3.505640 2.564714 1.422880 3.164192 4.278076 2.445204 4.354191 0.000000 7.393560 4.105165 3.310225 3.913643 3.154421 2.573309 3.335385 1.423847 5.074438 4.722588 2.447879 3.302822 0.000000 2.790518 9.327263 4.890742 6.254579 5.353817 3.814626 2.472522 5.033757 4.424663 1.408976 5.863344 2.835624 5.753397 0.000000 9.096761 2.790974 5.087856 4.973187 5.617987 3.812690 4.899773 2.467203 6.764951 5.935520 1.410173 5.341316 2.837381 7.113516 0.000000 2.791854 8.234462 4.833117 6.383938 4.564110 3.850247 2.464181 4.545987 5.032216 2.822982 5.657458 1.409582 4.648123 2.461531 6.622480 0.000000 8.532138 2.792309 4.570515 4.864027 4.335573 3.855705 4.655103 2.460526 6.409955 6.019546 2.823456 4.522407 1.409631 7.025097 2.460745 5.783350 0.000000 1.818535 9.283840 5.328154 6.843990 5.368854 4.316055 2.826268 5.302622 5.077886 2.422724 6.283091 2.430116 5.699915 1.409661 7.391009 1.409045 6.903429 0.000000 9.293144 1.820940 5.309176 5.316366 5.426086 4.316101 5.277188 2.819456 7.131198 6.509824 2.422116 5.384270 2.430140 7.597093 1.407967 6.650991 1.408424 7.637574 0.000000 6.591673 6.587068 2.530565 3.040360 3.842859 1.102756 2.158275 2.159300 3.311471 2.594845 2.597421 3.472116 3.461574 4.001192 4.002179 4.619304 4.607612 4.808207 4.800965 0.000000 6.921990 9.153221 2.480026 2.991958 3.766612 3.424478 3.721291 4.720564 1.098752 3.537557 5.492369 4.813403 5.546537 4.511186 6.812266 5.568927 6.848740 5.423825 7.381050 3.098880 0.000000 5.549338 9.186186 2.483174 3.775626 3.010847 3.364887 3.043563 4.689943 1.097570 2.991912 5.805938 3.690381 5.196271 3.607977 7.087958 4.201000 6.589821 4.148569 7.399959 3.573215 1.834248 0.000000 7.339800 9.435530 2.431295 3.064725 3.004095 4.199198 4.434703 5.273353 1.099192 4.604799 6.298471 5.114566 5.669135 5.396456 7.475306 5.833490 6.941441 5.943159 7.734949 4.285194 1.821509 1.822640 0.000000 4.954664 8.564818 3.834139 4.790849 4.912429 2.700158 2.186487 4.076570 3.462159 1.097082 4.631481 3.442192 5.189208 2.164199 6.014299 3.919943 6.454761 3.414794 6.780201 2.321119 3.121213 3.160090 4.549140 0.000000 8.127650 4.956355 4.260681 4.195017 5.321578 2.691011 3.825698 2.183474 5.515495 4.463255 1.096030 4.774482 3.443671 5.746945 2.165442 5.992943 3.919360 6.386791 3.413683 2.332880 5.287891 5.854952 6.375180 4.241656 0.000000 4.950363 6.293053 3.721990 5.102427 3.225537 2.809511 2.187380 2.913843 4.719385 3.442233 4.173051 1.091605 2.593466 3.927065 4.941399 2.158536 3.698866 3.413775 4.722111 3.866013 5.360549 4.274201 5.432397 4.356003 4.823205 0.000000 7.004627 4.956446 3.046025 3.940723 2.390793 2.817954 3.276822 2.189076 4.705727 4.689734 3.442674 2.967078 1.094366 5.588057 3.929258 4.232157 2.164609 5.378494 3.417551 3.841560 5.369735 4.724289 5.191090 5.287704 4.353778 2.127634 0.000000 2.921716 10.281216 5.689115 6.961243 6.274706 4.687642 3.465733 5.965291 4.949061 2.183110 6.682470 3.929094 6.781558 1.093549 7.964404 3.449847 8.050735 2.179126 8.550129 4.679184 4.867683 4.145443 5.892045 2.502030 6.427181 5.020449 6.649062 0.000000 9.901922 2.922794 5.996036 5.713793 6.647290 4.683383 5.774927 3.460241 7.604038 6.680023 2.183279 6.300367 3.930778 7.860412 1.093457 7.538965 3.449289 8.221562 2.178500 4.682835 7.535991 7.972344 8.327932 6.644368 2.502934 5.965285 5.022253 8.638209 0.000000 2.920344 8.480707 5.599426 7.164588 5.049882 4.740855 3.456638 5.231966 5.881179 3.916525 6.366842 2.179692 5.071442 3.448538 7.184156 1.093586 6.064695 2.176330 7.027249 5.597409 6.517862 5.030686 6.581055 5.013461 6.818005 2.491166 4.550250 4.347326 8.123503 0.000000 8.982922 2.920277 5.205343 5.537724 4.649210 4.748013 5.412572 3.453698 7.038709 6.818789 3.916638 5.052394 2.178798 7.728039 3.447318 6.212378 1.093601 7.446513 2.176217 5.581582 7.592856 7.179442 7.464148 7.343696 5.012357 4.087128 2.497481 8.787679 4.346282 6.321192 0.000000 0.4011566 0.1432601 0.1176685 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= 222 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 55710 LenC2= 9629 LenP2D= 30037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2007.31655475408 -2007.36275182788 -0.046197073799 -2007.80995284767 -0.447201019790 -2007.85715035108 -0.047197503415 -2007.91964429273 -0.062493941643 -2007.92420304846 -0.004558755737 -2007.92472109708 -0.000518048621 -2007.92479565801 -0.000074560928 -2007.92480401291 -0.000008354894 -2007.92462913624 0.000174876668 -2007.92463107609 -0.000001939849 -2007.92463003398 0.000001042107 -2007.92463171600 -0.000001682018 -2007.92463179809 -0.000000082095 -2007.92463179938 -0.000000001289 -2007.92463179947 -0.000000000091 -2007.92463179962 -0.000000000143 -2007.92463179957 0.000000000051 -2007.92463180 18 2.003451077403e+03 -8.323914004609e+03 2.519903808120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30495412e+00 2.06891872e-01 1.28047829e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.037706416 0.022685040 -0.008461366 -0.039197380 0.022056515 -0.007502763 0.086694273 0.018507673 0.080700072 -0.151862994 -0.094988050 0.053877743 0.028365187 0.027650302 -0.187016763 -0.006930232 0.046827644 0.041874440 -0.012312553 -0.004621917 0.001184741 0.035740305 -0.021264295 0.000832603 0.037164072 -0.020452244 0.015728197 0.004338112 -0.000342220 0.005231263 -0.008301759 0.007365430 0.010223904 0.002091765 0.008341354 -0.011749783 -0.019751363 0.014549331 -0.020899161 0.007969762 0.000508307 0.012365990 -0.004626284 0.007573782 0.013318662 -0.001095950 0.003044882 -0.010963159 -0.005681350 0.001121027 -0.009519042 -0.023224058 -0.014516372 0.005734175 0.024593176 -0.014670879 0.004431370 0.001450660 -0.000006809 0.003652517 0.000844746 -0.000967278 0.005590816 0.004061936 0.003013763 -0.000580427 -0.002129444 -0.004462824 -0.002545703 -0.001858785 -0.002377211 0.005676171 0.002913048 -0.000760149 0.005382404 -0.005261405 -0.003061651 -0.001576495 0.008891252 -0.009415982 -0.001934884 0.004865393 0.002025298 0.002515831 -0.004194321 0.003323264 0.002569709 0.002590203 0.002531551 -0.004168275 -0.003852429 0.000782721 -0.003972786 0.187016763 0.033172363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2008.02006171899 -2008.02009073223 -0.000029013243 -2008.02008035639 0.000010375842 -2008.02009140156 -0.000011045162 -2008.02009182297 -0.000000421415 -2008.02009188247 -0.000000059501 -2008.02009189819 -0.000000015720 -2008.02009189920 -0.000000001006 -2008.02009189926 -0.000000000067 -2008.02009189930 -0.000000000040 -2008.02009190 10 2.000949669229e+03 -8.158530197890e+03 2.439173432542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722441 -100.711608 -88.272498 -18.759751 -18.759596 -9.992662 -9.981225 -9.977720 -9.957036 -9.951755 -9.947750 -9.947369 -9.946450 -9.943886 -9.942156 -9.936242 -9.934361 -9.932335 -9.929298 -9.201425 -9.190611 -7.865379 -7.027210 -7.016367 -7.013553 -7.012983 -7.002729 -7.002217 -5.885592 -5.883703 -5.881450 -0.955631 -0.868487 -0.836058 -0.824098 -0.797630 -0.777761 -0.739260 -0.716917 -0.710124 -0.704640 -0.689611 -0.638879 -0.593304 -0.584578 -0.576968 -0.565619 -0.541861 -0.494845 -0.477388 -0.459815 -0.452211 -0.441107 -0.433735 -0.428868 -0.426481 -0.421963 -0.413986 -0.406017 -0.400376 -0.393426 -0.385331 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0.75360 0.53232 0.89183 0.80831 0.91733 -0.03105 0.21190 0.14106 1.17437 0.81405 0.75271 0.53943 0.88653 0.79214 0.94008 0.03749 0.17932 0.12750 1.17452 0.81397 0.75236 0.65751 0.78856 0.81588 0.92320 -0.01581 0.18623 0.02203 1.17452 0.81397 0.75271 0.65499 0.76975 0.80947 0.94801 0.01175 0.19244 -0.01823 0.51165 0.20420 0.50267 0.24092 0.50156 0.22017 0.50029 0.20136 0.51492 0.24660 0.51491 0.24863 0.51441 0.23651 0.50820 0.19598 0.51086 0.22659 0.51094 0.22939 0.51030 0.22804 0.51080 0.22884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl S O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.033890 -0.043553 0.917862 -0.551054 -0.562430 -0.723514 0.561964 0.550760 -0.749129 -0.402930 -0.415508 -0.312381 -0.316798 -0.212681 -0.202822 -0.213729 -0.243615 -0.118443 -0.109369 0.284145 0.256412 0.278264 0.298354 0.238481 0.236466 0.249078 0.295821 0.262541 0.259673 0.261665 0.260360 0.00000 1.54389442e+00 6.19577180e-01 1.26841998e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9242 1.5748 3.2240 5.3173 -143.4615 -144.6455 -123.5617 -14.3099 4.0012 -5.7292 -6.2386 -7.4226 13.6612 -14.3099 4.0012 -5.7292 20.5638 -2.7326 37.3446 50.3007 -23.9472 36.4312 -3.3584 19.4973 11.0561 -19.3273 -8348.8781 -2578.4437 -777.2072 41.6283 64.8556 -87.7516 150.9574 30.4460 100.9640 -1833.0797 -1355.4032 -592.1909 81.9888 16.0447 7.3926 0 -2008.0200919 7.265E-9 5.464E-5 -4.6382292,-5.5185162,10.1567454,-10.6390238,2.9747701,-4.2594929 C01 [X(C14H12Cl2O2S1)] 1.5438944 0.6195772 1.26842 @ -0.000092319 -0.000043131 0.000024123 0.000092127 -0.000038491 0.000022872 0.000046338 0.000101885 -0.000052366 -0.000186460 -0.000173251 0.000087370 0.000002338 0.000034664 -0.000128804 0.000093961 0.000177565 0.000012615 -0.000008181 -0.000049283 0.000034969 -0.000113313 -0.000003906 0.000007834 0.000144900 -0.000057227 0.000064875 -0.000013738 0.000002102 0.000004214 0.000036690 -0.000029314 0.000001309 -0.000013750 -0.000005717 -0.000020924 0.000082083 -0.000022952 0.000036989 -0.000024127 -0.000000661 -0.000019761 0.000020306 0.000001912 -0.000023652 -0.000030266 -0.000015307 0.000010468 0.000004670 -0.000005094 0.000003925 0.000146711 0.000049736 -0.000027601 -0.000132942 0.000058391 -0.000022585 0.000005607 -0.000001042 0.000001389 -0.000009177 0.000007352 -0.000000039 -0.000014305 0.000001770 -0.000020965 -0.000020693 -0.000004819 0.000015631 0.000004169 -0.000006495 -0.000003822 -0.000007126 0.000009819 -0.000004853 0.000019737 0.000005144 -0.000007905 -0.000031897 0.000013974 -0.000007030 -0.000004706 -0.000004088 0.000008615 0.000002442 -0.000000864 0.000006866 -0.000002901 -0.000000615 -0.000002038 0.000003823 -0.000002057 -0.000001718 303.1195999999998 AuxInfo=1/0/N:9,10,12,11,13,14,16,15,17,7,8,18,19,6,1,2,4,5,3/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClSO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s3;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000101397 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.1195999999998 0 1 AuxInfo=1/0/N:9,10,12,11,13,14,16,15,17,7,8,18,19,6,1,2,4,5,3/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClSO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s3;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24704.inp" -scrdir="/scratch/" chk=000101397-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101397 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000078 0.097320 0.030436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.801220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.3870156476 238 540 238 81 81 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1195999999998 AuxInfo=1/0/N:9,10,12,11,13,14,16,15,17,7,8,18,19,6,1,2,4,5,3/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClSO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s3;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.862754 0.000000 7.040788 7.032677 0.000000 8.586329 6.894159 1.634180 0.000000 6.945783 7.021403 1.643402 2.844912 0.000000 6.134466 6.136764 2.144354 3.076463 3.065272 0.000000 4.644800 7.057665 2.934836 4.267219 3.432262 1.490825 0.000000 7.087066 4.640358 2.899023 3.413886 3.438163 1.498048 2.620826 0.000000 6.574900 8.894414 1.920143 2.864985 2.848585 3.272409 3.441325 4.500985 0.000000 4.098016 8.288750 3.733702 4.973498 4.473062 2.504958 1.425419 3.825118 3.539332 0.000000 8.041234 4.099908 3.979201 4.031326 4.749913 2.500647 3.666488 1.421302 5.504958 4.615860 0.000000 4.103807 7.044865 3.665870 5.139417 3.505640 2.564714 1.422880 3.164192 4.278077 2.445205 4.354191 0.000000 7.393560 4.105164 3.310226 3.913643 3.154421 2.573310 3.335386 1.423848 5.074438 4.722589 2.447880 3.302822 0.000000 2.790518 9.327263 4.890741 6.254578 5.353817 3.814626 2.472523 5.033757 4.424662 1.408977 5.863345 2.835625 5.753398 0.000000 9.096761 2.790974 5.087856 4.973187 5.617987 3.812690 4.899773 2.467203 6.764950 5.935520 1.410173 5.341315 2.837381 7.113517 0.000000 2.791854 8.234461 4.833117 6.383937 4.564110 3.850247 2.464180 4.545987 5.032215 2.822982 5.657458 1.409582 4.648123 2.461531 6.622480 0.000000 8.532138 2.792309 4.570515 4.864026 4.335572 3.855704 4.655103 2.460526 6.409954 6.019546 2.823456 4.522407 1.409631 7.025097 2.460744 5.783350 0.000000 1.818535 9.283840 5.328154 6.843989 5.368855 4.316056 2.826269 5.302622 5.077886 2.422724 6.283091 2.430117 5.699916 1.409661 7.391009 1.409045 6.903429 0.000000 9.293144 1.820940 5.309177 5.316366 5.426086 4.316101 5.277188 2.819457 7.131198 6.509824 2.422116 5.384270 2.430140 7.597094 1.407967 6.650991 1.408425 7.637574 0.000000 6.591673 6.587068 2.530565 3.040360 3.842860 1.102756 2.158275 2.159300 3.311470 2.594845 2.597421 3.472117 3.461575 4.001192 4.002179 4.619304 4.607612 4.808208 4.800965 0.000000 6.921989 9.153221 2.480026 2.991958 3.766613 3.424478 3.721290 4.720564 1.098752 3.537557 5.492369 4.813403 5.546538 4.511185 6.812265 5.568927 6.848740 5.423825 7.381050 3.098880 0.000000 5.549338 9.186186 2.483174 3.775625 3.010847 3.364886 3.043562 4.689943 1.097570 2.991912 5.805939 3.690382 5.196271 3.607977 7.087958 4.201000 6.589820 4.148570 7.399959 3.573215 1.834248 0.000000 7.339800 9.435530 2.431295 3.064725 3.004095 4.199198 4.434703 5.273352 1.099192 4.604800 6.298471 5.114566 5.669135 5.396456 7.475306 5.833490 6.941441 5.943159 7.734949 4.285194 1.821510 1.822640 0.000000 4.954665 8.564818 3.834139 4.790848 4.912429 2.700158 2.186487 4.076570 3.462158 1.097082 4.631482 3.442193 5.189208 2.164199 6.014299 3.919943 6.454761 3.414795 6.780201 2.321119 3.121212 3.160090 4.549140 0.000000 8.127651 4.956354 4.260681 4.195016 5.321578 2.691012 3.825698 2.183473 5.515494 4.463255 1.096029 4.774482 3.443671 5.746946 2.165442 5.992943 3.919359 6.386792 3.413683 2.332880 5.287891 5.854952 6.375180 4.241657 0.000000 4.950363 6.293053 3.721990 5.102427 3.225538 2.809512 2.187381 2.913844 4.719385 3.442233 4.173052 1.091605 2.593467 3.927065 4.941400 2.158536 3.698866 3.413776 4.722111 3.866014 5.360550 4.274201 5.432398 4.356004 4.823206 0.000000 7.004628 4.956445 3.046024 3.940722 2.390793 2.817954 3.276822 2.189076 4.705727 4.689734 3.442674 2.967078 1.094366 5.588057 3.929258 4.232157 2.164609 5.378495 3.417551 3.841560 5.369735 4.724289 5.191090 5.287704 4.353777 2.127635 0.000000 2.921716 10.281216 5.689115 6.961243 6.274706 4.687643 3.465733 5.965291 4.949061 2.183110 6.682471 3.929095 6.781559 1.093549 7.964404 3.449847 8.050734 2.179125 8.550129 4.679184 4.867683 4.145443 5.892045 2.502030 6.427181 5.020449 6.649062 0.000000 9.901922 2.922794 5.996035 5.713792 6.647290 4.683382 5.774927 3.460241 7.604038 6.680023 2.183278 6.300366 3.930777 7.860412 1.093458 7.538965 3.449289 8.221563 2.178500 4.682835 7.535991 7.972344 8.327931 6.644368 2.502934 5.965286 5.022253 8.638209 0.000000 2.920344 8.480706 5.599426 7.164587 5.049881 4.740854 3.456637 5.231966 5.881179 3.916525 6.366842 2.179691 5.071442 3.448538 7.184156 1.093586 6.064695 2.176331 7.027249 5.597408 6.517862 5.030687 6.581055 5.013461 6.818005 2.491165 4.550250 4.347326 8.123503 0.000000 8.982922 2.920276 5.205343 5.537723 4.649209 4.748013 5.412572 3.453698 7.038708 6.818788 3.916638 5.052394 2.178797 7.728039 3.447317 6.212378 1.093601 7.446514 2.176217 5.581582 7.592856 7.179441 7.464148 7.343696 5.012356 4.087128 2.497480 8.787679 4.346282 6.321192 0.000000 C14H12Cl2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1195999999998 AuxInfo=1/0/N:9,10,12,11,13,14,16,15,17,7,8,18,19,6,1,2,4,5,3/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClSO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s3;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4011566 0.1432601 0.1176685 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= 11325 NPrTT= 55710 LenC2= 9629 LenP2D= 30037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2007.39629615337 -2006.97462354662 0.421672606757 -2007.57631569646 -0.601692149839 -2007.78286072312 -0.206545026663 -2007.98569703551 -0.202836312390 -2007.99929831256 -0.013601277047 -2008.01152364653 -0.012225333970 -2008.01976921242 -0.008245565896 -2008.02005718805 -0.000287975631 -2008.02010410856 -0.000046920502 -2008.02010878380 -0.000004675247 -2008.01998735916 0.000121424646 -2008.01998911645 -0.000001757295 -2008.01998731176 0.000001804691 -2008.01998944653 -0.000002134772 -2008.01998965660 -0.000000210067 -2008.01998966659 -0.000000009990 -2008.01998966791 -0.000000001326 -2008.01998966796 -0.000000000043 -2008.01998966803 -0.000000000075 -2008.01998967 20 2.000950195851e+03 -8.158531055713e+03 2.439173854547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.32D-14 1.04D-09 XBig12= 7.18D+02 2.08D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.32D-14 1.04D-09 XBig12= 2.28D+02 3.79D+00. 93 vectors produced by pass 2 Test12= 1.32D-14 1.04D-09 XBig12= 1.30D+00 2.20D-01. 93 vectors produced by pass 3 Test12= 1.32D-14 1.04D-09 XBig12= 1.55D-03 5.25D-03. 83 vectors produced by pass 4 Test12= 1.32D-14 1.04D-09 XBig12= 3.81D-07 4.69D-05. 14 vectors produced by pass 5 Test12= 1.32D-14 1.04D-09 XBig12= 4.95D-11 4.93D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.04D-09 XBig12= 5.47D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 472 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.869 -1.775 198.075 -2.577 14.417 162.752 562.096 32.273 409.207 -0.988 45.220 409.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3224.600S 2017-07-28T00:46:13.000+02:00 -100.72245 -100.71161 -88.27248 -18.75974 -18.75958 -9.99265 -9.98122 -9.97771 -9.95702 -9.95174 -9.94774 -9.94736 -9.94644 -9.94389 -9.94216 -9.93624 -9.93436 -9.93233 -9.92930 -9.20143 -9.19061 -7.86536 -7.02722 -7.01637 -7.01356 -7.01299 -7.00273 -7.00222 -5.88558 -5.88369 -5.88143 -0.95562 -0.86848 -0.83606 -0.82409 -0.79763 -0.77776 -0.73926 -0.71692 -0.71012 -0.70464 -0.68961 -0.63888 -0.59330 -0.58457 -0.57697 -0.56562 -0.54186 -0.49484 -0.47738 -0.45981 -0.45221 -0.44110 -0.43373 -0.42887 -0.42648 -0.42195 -0.41399 -0.40602 -0.40038 -0.39343 -0.38533 -0.37567 -0.37107 -0.36356 -0.35741 -0.34705 -0.33446 -0.33119 -0.31551 -0.30050 -0.28698 -0.27670 -0.26541 -0.26155 -0.25312 -0.24285 -0.23703 -0.23304 -0.23091 -0.21680 -0.12139 -0.07621 -0.06672 -0.06271 -0.04914 -0.03225 -0.02438 -0.02284 -0.01908 0.01450 0.06040 0.06360 0.07413 0.07892 0.08511 0.09660 0.11570 0.11861 0.12835 0.13206 0.13904 0.14046 0.14629 0.14971 0.15599 0.18181 0.19039 0.19148 0.19737 0.20820 0.21639 0.22939 0.24237 0.24488 0.25306 0.26072 0.27334 0.27528 0.28332 0.29261 0.30750 0.31257 0.31752 0.32406 0.32585 0.33526 0.33882 0.34420 0.34671 0.35950 0.36288 0.36566 0.37154 0.38185 0.38547 0.39260 0.39750 0.40352 0.41188 0.43104 0.43200 0.43907 0.44202 0.46093 0.46753 0.48433 0.49079 0.49931 0.50544 0.52158 0.53975 0.55802 0.57179 0.58126 0.59666 0.60804 0.61650 0.62344 0.64275 0.64807 0.65022 0.67189 0.67253 0.68124 0.69013 0.69800 0.71469 0.72547 0.73676 0.74809 0.76295 0.77500 0.78104 0.81864 0.82251 0.83607 0.85376 0.85656 0.88574 0.88923 0.91128 0.92844 0.94551 0.96215 0.96998 0.98279 1.01077 1.02640 1.03887 1.05227 1.05652 1.06864 1.08140 1.10141 1.11873 1.16614 1.17415 1.22611 1.26423 1.29173 1.34445 1.36161 1.41867 1.44610 1.47494 1.55384 5.10816 5.11265 5.17957 5.85607 5.86679 5.88804 5.89140 5.89848 5.90225 7.30986 8.78661 8.79921 22.24299 22.34160 22.48381 22.50696 22.51904 22.53756 22.55003 22.58638 22.62514 22.66114 22.67416 22.68133 22.74372 22.76176 41.41879 41.44000 191.53513 217.68816 217.70095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl S O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.033876 -0.043507 0.917979 -0.551080 -0.562491 -0.723462 0.562063 0.550741 -0.748983 -0.403089 -0.415600 -0.312522 -0.316702 -0.212620 -0.202734 -0.213809 -0.243566 -0.118435 -0.109488 0.284164 0.256358 0.278219 0.298304 0.238549 0.236487 0.249132 0.295788 0.262545 0.259631 0.261677 0.260325 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 Cl Cl S O O C C C C C C C C C C C C C C -0.033876 -0.043507 0.917979 -0.551080 -0.562491 -0.439297 0.562063 0.550741 0.083898 -0.164540 -0.179113 -0.063390 -0.020914 0.049925 0.056897 0.047868 0.016760 -0.118435 -0.109488 0.00000 -1.52026021e+00 -4.35990160e-01 1.36974044e+00 3.10868972e+02 -1.77528562e+00 1.98075150e+02 -2.57691854e+00 1.44171296e+01 1.62752224e+02 -10.0393 -5.1113 -4.5951 0.0011 0.0018 0.0020 19.3523 22.6940 30.8420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1577 22.6371 30.7158 48.9772 66.5635 83.9274 116.7486 134.4628 137.4423 160.1359 168.5406 185.7833 193.8750 245.9868 256.7350 289.6608 307.2228 317.0258 330.6830 372.5369 391.9957 404.3978 407.3294 423.0795 485.4013 500.9209 556.6120 565.3739 619.4023 620.9974 659.5677 684.0989 716.9373 726.5151 787.1044 794.1236 824.9427 827.8277 833.3767 844.0777 862.9811 877.8980 949.7388 953.4684 956.4483 968.4185 970.7875 990.1643 998.5021 1000.5455 1074.2964 1076.1468 1093.1923 1109.1409 1126.1500 1183.7217 1191.3666 1201.0049 1220.6165 1289.6377 1293.4644 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