Gaussian 09 GINC-KIMIK2024 CBGUSER 000069109 EM64L-G09RevD.01 3-Jun-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 195.60239999999993 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,5,6,1,3,4,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21ClSO1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;s2;s2;;s2s5;;s5s7;s6;s7s9;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23759.inp" -scrdir="/scratch/" chk=000069109.chk nprocshared=4 mem=7GB #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 000069109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 5 5 5 6 7 7 7 8 9 9 10 11 11 11 12 12 12 2 3 4 6 6 8 11 9 8 10 12 13 10 14 15 16 17 18 19 20 21 2.0461 1.4497 1.4498 1.7501 1.3948 1.3949 1.4938 1.3948 1.3948 1.3948 1.4917 1.0875 1.3949 1.086 1.0868 1.0898 1.0937 1.0973 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 6 6 8 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 5 5 5 16 16 17 7 7 7 19 19 20 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 8 11 11 5 9 9 10 12 12 7 13 13 10 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 106.2243 105.1354 102.2933 122.2529 108.9734 109.9853 119.9974 121.3263 118.6764 121.1907 118.8077 120.0016 120.0014 120.0212 119.9774 120.0011 120.3611 119.6378 120.0011 121.6624 118.3365 119.9976 120.6983 119.304 113.1841 111.0687 110.5569 110.7248 105.1114 105.779 111.0439 111.258 110.063 106.9888 108.7666 108.6194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 4 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 14 14 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 5 9 5 9 5 9 2 9 2 9 7 13 7 13 16 17 18 16 17 18 10 14 10 14 5 13 5 13 9 15 9 15 19 20 21 19 20 21 7 15 7 15 69.9982 -110.0049 -42.1687 137.8283 -178.6803 1.3167 -179.9986 0.0045 0.0307 -179.9662 -0.0045 179.9562 179.967 -0.0723 -55.0501 70.2272 -172.663 124.9788 -109.7439 7.3659 -179.9968 0.0846 0.0002 -179.9185 -0.0002 -179.9612 179.9852 0.0242 0.005 179.8659 -179.9804 -0.1195 33.4666 152.5186 -87.03 -146.548 -27.496 92.9554 -0.005 -179.8678 179.9164 0.0536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4472 LenP2D= 14795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.80D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00680 0.00874 0.01024 0.01579 0.01637 0.01749 0.02146 0.02156 0.02157 0.02157 0.02160 0.02166 0.07058 0.07172 0.07288 0.07331 0.08373 0.10971 0.13643 0.15874 0.15999 0.16000 0.16001 0.16006 0.16011 0.16020 0.16036 0.16161 0.20872 0.22893 0.23508 0.24976 0.24997 0.25030 0.25063 0.25273 0.27897 0.29276 0.33000 0.33840 0.33976 0.34208 0.34228 0.34359 0.34483 0.34915 0.35094 0.35206 0.35278 0.42192 0.42829 0.44962 0.46511 0.47082 0.48761 0.50232 0.96063 RFO step: Lambda=-7.51957947D-07. 1 2 3 0.00185636 0.00000239 0.00000000 0.00000238 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.61028 3.05932 3.05911 3.56688 2.67359 2.68207 2.86125 2.65605 2.68072 2.68211 2.86536 2.07240 2.66214 2.06772 2.06973 2.08969 2.08658 2.08168 2.08542 2.08487 2.09245 1.85463 1.87609 1.74435 2.09266 1.96119 1.89941 2.00150 2.17045 2.11120 2.10081 1.99925 2.18311 2.07296 2.10388 2.10612 2.14827 2.05495 2.07994 2.05585 2.10373 2.12351 2.10440 2.09559 2.08320 1.94068 1.94453 1.92691 1.85887 1.89248 1.89817 1.94919 1.94743 1.93076 1.88898 1.87160 1.87246 1.25856 -1.88807 -0.70159 2.43497 -3.06166 0.07489 3.11123 -0.02476 -0.03852 3.10868 0.01451 -3.13548 -3.11923 0.01397 -0.95735 1.11337 -3.05871 2.17560 -2.03687 0.07423 -3.11084 0.01618 0.02544 -3.13072 -0.00610 -3.13918 3.11274 -0.02034 0.00592 -3.13608 -3.11289 0.02829 0.56844 2.68524 -1.51479 -2.59634 -0.47954 1.60361 -0.01477 3.12723 3.14156 0.00038 -0.00018 -0.00019 -0.00020 -0.00011 0.00019 -0.00015 0.00007 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00008 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00008 0.00014 0.00003 0.00001 -0.00005 0.00005 -0.00003 -0.00002 0.00018 -0.00004 -0.00014 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00007 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00157 -0.00078 -0.00079 -0.00038 0.00044 -0.00006 0.00049 0.00022 0.00030 0.00021 0.00025 0.00004 -0.00013 0.00020 0.00005 0.00008 0.00004 0.00020 0.00009 0.00009 0.00004 0.00004 -0.00010 0.00032 0.00024 -0.00022 -0.00024 0.00047 -0.00041 -0.00006 0.00049 0.00040 -0.00089 -0.00027 0.00009 0.00019 0.00007 -0.00008 0.00002 0.00064 -0.00019 -0.00045 0.00000 0.00014 -0.00014 0.00004 -0.00002 -0.00012 0.00057 -0.00020 -0.00026 -0.00015 -0.00022 0.00009 -0.00008 0.00019 0.00021 -0.00100 -0.00061 -0.00112 -0.00073 -0.00105 -0.00066 0.00069 0.00024 0.00110 0.00066 -0.00013 0.00002 -0.00053 -0.00038 -0.00127 -0.00055 -0.00097 -0.00083 -0.00011 -0.00053 -0.00063 -0.00055 -0.00021 -0.00013 0.00002 -0.00013 0.00050 0.00035 0.00002 -0.00016 -0.00046 -0.00063 -0.00036 -0.00072 -0.00055 0.00013 -0.00024 -0.00007 0.00006 0.00023 -0.00003 0.00015 0.00008 -0.00010 -0.00010 -0.00035 0.00013 -0.00036 -0.00010 -0.00009 -0.00016 -0.00023 -0.00028 -0.00001 -0.00010 -0.00011 -0.00003 -0.00010 -0.00014 -0.00010 -0.00006 -0.00005 -0.00011 -0.00015 -0.00044 0.00035 0.00005 0.00024 -0.00004 0.00003 0.00002 -0.00005 0.00042 -0.00034 -0.00008 0.00005 -0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00028 -0.00021 0.00001 0.00007 0.00018 0.00024 -0.00004 -0.00001 -0.00015 0.00018 0.00004 -0.00002 -0.00140 -0.00109 -0.00150 -0.00119 -0.00174 -0.00143 0.00071 0.00036 -0.00003 -0.00038 -0.00023 -0.00042 0.00048 0.00029 -0.00256 -0.00279 -0.00262 -0.00335 -0.00358 -0.00341 -0.00057 0.00007 -0.00024 0.00040 0.00000 0.00019 -0.00001 0.00018 0.00014 0.00012 0.00015 0.00012 -0.00152 -0.00131 -0.00144 -0.00152 -0.00132 -0.00145 -0.00003 -0.00001 -0.00068 -0.00065 -0.00149 -0.00088 -0.00089 -0.00073 0.00057 -0.00042 0.00039 0.00013 0.00014 -0.00002 -0.00004 0.00003 -0.00023 0.00009 0.00001 -0.00002 -0.00010 0.00009 0.00002 0.00004 -0.00007 -0.00011 -0.00054 0.00067 0.00028 0.00002 -0.00028 0.00050 -0.00039 -0.00012 0.00091 0.00006 -0.00097 -0.00023 0.00004 0.00020 0.00008 -0.00008 -0.00001 0.00061 -0.00019 -0.00042 0.00002 0.00014 -0.00016 -0.00024 -0.00023 -0.00011 0.00064 -0.00001 -0.00002 -0.00019 -0.00023 -0.00007 0.00010 0.00022 0.00019 -0.00240 -0.00169 -0.00263 -0.00192 -0.00279 -0.00208 0.00140 0.00061 0.00107 0.00028 -0.00037 -0.00041 -0.00005 -0.00009 -0.00383 -0.00334 -0.00359 -0.00418 -0.00368 -0.00393 -0.00120 -0.00048 -0.00045 0.00027 0.00002 0.00006 0.00049 0.00053 0.00016 -0.00004 -0.00031 -0.00051 -0.00187 -0.00204 -0.00199 -0.00140 -0.00156 -0.00151 0.00002 0.00023 -0.00070 -0.00050 4.60880 3.05844 3.05822 3.56615 2.67415 2.68165 2.86164 2.65618 2.68086 2.68209 2.86532 2.07243 2.66192 2.06781 2.06974 2.08967 2.08648 2.08178 2.08545 2.08491 2.09238 1.85452 1.87556 1.74502 2.09295 1.96121 1.89913 2.00200 2.17007 2.11109 2.10172 1.99931 2.18214 2.07273 2.10392 2.10632 2.14835 2.05487 2.07993 2.05647 2.10354 2.12309 2.10442 2.09573 2.08304 1.94045 1.94430 1.92680 1.85950 1.89246 1.89815 1.94901 1.94720 1.93069 1.88909 1.87182 1.87265 1.25616 -1.88977 -0.70421 2.43305 -3.06445 0.07281 3.11263 -0.02415 -0.03745 3.10896 0.01414 -3.13589 -3.11928 0.01388 -0.96118 1.11003 -3.06230 2.17142 -2.04055 0.07030 -3.11204 0.01570 0.02499 -3.13046 -0.00608 -3.13912 3.11323 -0.01981 0.00608 -3.13612 -3.11320 0.02778 0.56656 2.68320 -1.51678 -2.59774 -0.48110 1.60210 -0.01475 3.12746 3.14086 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000056 0.006803 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270720e-06 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 1 2 2 2 5 5 5 6 7 7 7 8 9 9 10 11 11 11 12 12 12 2 3 4 6 6 8 11 9 8 10 12 13 10 14 15 16 17 18 19 20 21 2.4397 1.6189 1.6188 1.8875 1.4148 1.4193 1.5141 1.4055 1.4186 1.4193 1.5163 1.0967 1.4087 1.0942 1.0953 1.1058 1.1042 1.1016 1.1036 1.1033 1.1073 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 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 1 1 1 3 3 4 6 6 8 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 5 5 5 16 16 17 7 7 7 19 19 20 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 8 11 11 5 9 9 10 12 12 7 13 13 10 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 106.2622 107.4923 99.944 119.9006 112.3679 108.828 114.6775 124.3577 120.9631 120.3676 114.5487 125.083 118.772 120.5432 120.6718 123.0866 117.7401 119.1716 117.7917 120.5347 121.6681 120.5733 120.0683 119.3584 111.193 111.4135 110.4041 106.5051 108.4308 108.757 111.6805 111.5795 110.6242 108.2308 107.2348 107.2839 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 1 1 3 3 4 4 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 14 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 5 9 5 9 5 9 2 9 2 9 7 13 7 13 16 17 18 16 17 18 10 14 10 14 5 13 5 13 9 15 9 15 19 20 21 19 20 21 7 15 7 72.11 -108.1787 -40.1979 139.5134 -175.4204 4.2909 178.2605 -1.4185 -2.2069 178.114 0.8314 -179.6498 -178.7186 0.8002 -54.8522 63.7914 -175.2514 124.6525 -116.7039 4.2533 -178.2381 0.9272 1.4574 -179.3772 -0.3495 -179.8617 178.347 -1.1652 0.3391 -179.6843 -178.3557 1.6209 32.5691 153.8527 -86.7913 -148.7594 -27.4757 91.8803 -0.8462 179.177 179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.60239999999993 AuxInfo=1/0/N:12,11,10,9,8,7,5,6,1,3,4,2/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21ClSO1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;s2;s2;;s2s5;;s5s7;s6;s7s9;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.046127 0.000000 2.818816 1.449678 0.000000 2.799568 1.449782 2.539020 0.000000 3.499380 2.745296 3.089362 3.916533 0.000000 2.962146 1.750090 2.610389 2.626602 1.394802 0.000000 5.369238 4.539547 5.206341 5.200910 2.416006 2.789691 0.000000 4.719420 4.038462 4.437388 5.041297 1.394898 2.415919 1.394850 0.000000 3.915353 2.713121 3.772214 2.921254 2.415929 1.394850 2.415919 2.789653 0.000000 5.035660 4.016690 4.937197 4.313862 2.789753 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-0.00307 0.00199 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 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|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 0.74388 1.22395 0.97458 1.01191 1.09089 0.91493 1.80042 1.80042 1.78759 0.22768 0.22722 0.22831 0.89156 0.89613 0.72905 0.94919 0.92448 0.64299 0.74095 1.22750 0.97571 1.00597 1.13630 0.57795 1.80082 1.80033 1.79841 0.20775 0.20723 0.20857 0.76611 0.75513 0.72161 0.47311 0.26756 0.49988 1.13259 0.85900 0.96383 1.01700 1.23100 1.09764 1.06294 0.43945 0.35000 0.32485 1.13259 0.85897 0.96570 1.00972 1.22638 0.95896 1.20564 0.44343 0.25330 0.43667 1.17437 0.81385 0.76345 0.32563 0.93506 0.91684 0.74304 -0.19415 -0.19392 0.16198 1.17419 0.81379 0.73876 0.58881 0.82074 0.96431 0.89593 -0.09387 0.11945 0.27125 1.17441 0.81395 0.76690 0.34468 0.92501 0.93562 0.72794 -0.12669 -0.26534 0.19894 1.17433 0.81393 0.75164 0.55439 0.91921 0.94212 0.78299 0.15549 0.23791 0.23719 1.17436 0.81398 0.75648 0.52756 0.93494 0.95140 0.74001 -0.01744 0.14472 0.20708 1.17434 0.81403 0.75166 0.54540 0.92081 0.94011 0.77847 0.11410 0.13884 0.23700 1.17411 0.81427 0.72157 0.72367 0.94137 0.87683 0.95203 0.20758 0.16036 0.24244 1.17414 0.81430 0.72534 0.72006 0.87899 0.94582 0.93574 0.13689 0.24561 0.22896 0.51815 0.22119 0.51284 0.19710 0.51787 0.22678 0.51032 0.23964 0.50602 0.21121 0.51500 0.25734 0.51270 0.25520 0.51292 0.25503 0.50988 0.24295 -6.2916 -1.0055 -0.6667 6.4062 -89.1772 -81.8847 -89.7310 -2.9863 -1.7616 0.5935 -2.2462 5.0463 -2.8000 -2.9863 -1.7616 0.5935 -157.2766 -0.4579 30.8837 -51.6692 -2.6253 1.5289 -34.3749 3.0812 9.6410 2.3940 -2542.2018 -683.3595 -362.2122 -9.7349 64.7984 -19.6256 -13.8529 83.6124 -9.2456 -561.7315 -506.9616 -183.9789 3.0768 19.9879 8.4346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.60239999999993 AuxInfo=1/0/N:12,11,10,9,8,7,5,6,3,4,2;1/E:(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;/rA:21Cl0S3O1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;s2s5;;s5s7;s6;s7s9;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439657 0.000000 3.284035 1.618921 0.000000 3.308571 1.618811 2.802552 0.000000 3.821942 2.874794 3.361638 4.163324 0.000000 3.332420 1.887512 2.917077 2.855777 1.414802 0.000000 5.677557 4.671081 5.521555 5.362372 2.494989 2.786143 0.000000 5.020337 4.157533 4.722954 5.233597 1.419290 2.385955 1.418577 0.000000 4.206409 2.782553 4.039827 3.006454 2.502603 1.405520 2.456218 2.818827 0.000000 5.320884 4.108659 5.224807 4.403773 2.877060 2.409659 1.419311 2.442336 1.408746 0.000000 3.754386 3.246147 3.121029 4.808768 1.514108 2.590769 3.875661 2.553062 3.902276 4.390874 0.000000 7.079152 6.187152 6.999786 6.822291 3.874122 4.302219 1.516282 2.549050 3.846889 2.551311 5.097823 0.000000 5.694472 5.031448 5.382623 6.232661 2.160099 3.382762 2.175229 1.096666 3.915479 3.434706 2.728531 2.745955 0.000000 4.340267 2.852839 4.244701 2.458151 3.479830 2.176106 3.457482 3.912661 1.094189 2.190962 4.766592 4.739895 5.009311 0.000000 6.153660 4.948682 6.140998 4.949358 3.972305 3.405340 2.184429 3.439311 2.167268 1.095252 5.486118 2.764787 4.345015 2.520270 0.000000 2.922410 3.107992 3.081362 4.693459 2.173921 2.897825 4.540360 3.310938 4.236857 4.898367 1.105818 5.801760 3.543347 4.973799 5.973245 0.000000 4.137817 3.201088 2.554790 4.748578 2.175426 2.955558 4.518196 3.266682 4.293839 4.916600 1.104171 5.767215 3.461146 5.051687 5.993046 1.770822 0.000000 4.640793 4.339833 4.163559 5.885654 2.160785 3.479271 4.053142 2.636152 4.661649 4.873534 1.101579 5.019701 2.347557 5.620847 5.947693 1.790689 1.793016 0.000000 7.626537 6.687800 7.281204 7.478107 4.125945 4.821131 2.180204 2.725421 4.600575 3.419708 5.130092 1.103558 2.522212 5.561926 3.746964 5.948969 5.731869 4.855877 0.000000 7.750083 6.664790 7.537217 7.076773 4.646476 4.828301 2.178724 3.432310 4.097726 2.705954 5.969140 1.103266 3.755150 4.820161 2.501678 6.690575 6.546115 5.986221 1.787966 0.000000 7.186722 6.651739 7.576085 7.296618 4.343459 4.794147 2.169780 3.054029 4.345283 3.092865 5.494994 1.107277 3.141476 5.202003 3.225501 6.050123 6.308964 5.348593 1.779887 1.780214 0.000000 1.2021926 0.4308853 0.3946566 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= 150 150 150 150 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4428 LenP2D= 14512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1317.26285763114 -1317.10268875749 0.160168873652 -1317.68017175626 -0.577482998768 -1317.75380549982 -0.073633743556 -1317.81987746125 -0.066071961432 -1317.83386238989 -0.013984928643 -1317.83813833860 -0.004275948713 -1317.83835624066 -0.000217902058 -1317.83837375592 -0.000017515260 -1317.83837748271 -0.000003726791 -1317.83833568254 0.000041800175 -1317.83833590217 -0.000000219638 -1317.83833570792 0.000000194257 -1317.83833604368 -0.000000335760 -1317.83833606802 -0.000000024339 -1317.83833606979 -0.000000001771 -1317.83833606984 -0.000000000052 -1317.83833606989 -0.000000000057 -1317.83833606991 -0.000000000020 -1317.83833607 19 1.315265551346e+03 -4.999425748434e+03 1.421930563618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47530575e+00 -3.95608725e-01 -2.62306428e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030564456 -0.034313820 -0.098574491 -0.089881231 -0.013300449 -0.025764623 0.064109322 -0.113649448 0.117963564 0.048546093 0.167500117 0.010786529 0.009306973 -0.024399719 -0.000456787 -0.044827026 0.008779173 -0.004851874 -0.015429212 0.000181055 0.001126739 0.000365935 0.003777254 0.000410678 0.002876276 0.015679879 -0.001335662 0.005915737 0.007495759 0.000785841 -0.008484369 -0.018981746 0.002003196 -0.006996272 0.000383537 0.004124593 -0.000388045 -0.005087385 0.000205849 0.006706849 0.003994138 0.000039198 -0.003677100 0.004084087 0.000319376 0.010433486 0.001158846 -0.001948080 0.008302113 0.000185528 0.002348908 -0.005390099 -0.002256834 -0.000839619 -0.003386286 -0.005458698 0.000209989 -0.003324589 0.004990702 -0.000287705 -0.005343011 -0.000761977 -0.006265617 0.167500117 0.037075975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1317.92982665860 -1317.92984521769 -0.000018559097 -1317.92978695796 0.000058259729 -1317.92986299084 -0.000076032881 -1317.92986631745 -0.000003326606 -1317.92995383642 -0.000087518975 -1317.92995296852 0.000000867903 -1317.92995332860 -0.000000360079 -1317.92995394659 -0.000000617992 -1317.92995416755 -0.000000220952 -1317.92995418965 -0.000000022104 -1317.92995419009 -0.000000000442 -1317.92995419021 -0.000000000114 -1317.92995419023 -0.000000000025 -1317.92995419 14 1.313311270248e+03 -4.886110490574e+03 1.366945575387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.686434 -88.321574 -18.810349 -18.810289 -9.987604 -9.969610 -9.958154 -9.954543 -9.942978 -9.941516 -9.920519 -9.913289 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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 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|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 0.74387 1.22398 0.97444 1.01314 1.08477 0.94466 1.80072 1.79986 1.78511 0.22883 0.22881 0.23085 0.88210 0.87167 0.66955 1.01282 0.99385 0.73041 0.74109 1.22729 0.97853 1.00511 1.15201 0.63930 1.79763 1.79565 1.79674 0.20917 0.20828 0.21063 0.70772 0.69354 0.67647 0.47399 0.25493 0.54737 1.13291 0.85883 0.98883 1.01541 1.19420 1.05909 0.98831 0.46354 0.39242 0.36243 1.13291 0.85881 0.98994 1.01072 1.23171 0.83972 1.17260 0.48283 0.28288 0.46292 1.17444 0.81391 0.76372 0.37028 0.91727 0.90572 0.74208 -0.17829 -0.20103 0.17186 1.17446 0.81375 0.74608 0.67887 0.72498 0.95717 0.88180 -0.01897 0.04379 0.27323 1.17447 0.81401 0.76507 0.37752 0.91304 0.91858 0.72547 -0.12601 -0.23687 0.20108 1.17439 0.81397 0.75215 0.57615 0.90276 0.93587 0.77552 0.13854 0.22750 0.24506 1.17439 0.81402 0.75742 0.53714 0.92636 0.94146 0.74674 -0.00184 0.11342 0.21011 1.17439 0.81406 0.75268 0.56473 0.90849 0.93484 0.76987 0.09754 0.13434 0.23894 1.17415 0.81431 0.72146 0.73522 0.93469 0.86328 0.94852 0.21346 0.15563 0.23428 1.17418 0.81433 0.72338 0.73580 0.86426 0.94254 0.93081 0.13593 0.24909 0.22938 0.51393 0.23573 0.50530 0.19630 0.51321 0.23344 0.50156 0.23541 0.50155 0.22236 0.51111 0.26226 0.50879 0.25703 0.50910 0.25779 0.50456 0.24752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O C C C C C C C C H H H H H H H H H -0.219452 0.884574 -0.455974 -0.465041 0.520054 -0.275160 0.473634 -0.541911 -0.219214 -0.389878 -0.795011 -0.799697 0.250332 0.298407 0.253352 0.263036 0.276098 0.226633 0.234181 0.233116 0.247921 0.00000 -2.98146881e+00 -3.81621365e-01 1.24071188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5781 -0.9700 0.3154 7.6465 -91.4978 -81.0013 -92.4721 -2.6733 1.1137 -0.1123 -3.1741 7.3224 -4.1483 -2.6733 1.1137 -0.1123 -189.6457 -5.1691 39.4183 -55.9420 -1.0650 8.9865 -43.2557 2.2489 11.1788 0.7655 -2747.9716 -735.1003 -478.1770 -7.0224 109.8464 -25.3428 -24.8446 116.4239 -16.8716 -600.6371 -577.0078 -214.4381 -4.5907 27.5932 6.5060 0 -1317.9299542 6.103E-9 9.476E-5 -2.3598387,5.4440268,-3.0841881,-1.9875599,0.8279812,-0.0834923 C01 [X(C8H9Cl1O2S1)] -2.9814688 -0.3816214 0.1240712 @ -0.000010020 0.000080696 0.000171091 0.000036192 0.000008919 -0.000049035 -0.000072317 0.000126878 -0.000121350 -0.000059920 -0.000180499 -0.000064040 -0.000397773 -0.000024339 -0.000014366 0.000387201 0.000108566 0.000101022 -0.000062264 0.000051256 -0.000038151 0.000183727 -0.000026365 -0.000022759 -0.000153279 -0.000064609 0.000071177 0.000066494 -0.000005305 -0.000020063 0.000127134 -0.000103391 0.000025453 -0.000024451 -0.000024848 -0.000010786 0.000002536 -0.000011438 -0.000015024 -0.000003382 0.000015726 -0.000006944 0.000009399 0.000007326 0.000005832 -0.000046799 0.000014335 -0.000039244 -0.000022618 0.000030413 -0.000022534 -0.000011696 0.000000236 0.000015157 0.000016840 -0.000018510 -0.000003801 0.000011988 0.000000060 0.000021609 0.000023008 0.000014893 0.000016755 195.60239999999993 AuxInfo=1/0/N:12,11,10,9,8,7,5,6,3,4,2;1/E:(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;/rA:21Cl0S3O1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;s2s5;;s5s7;s6;s7s9;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069109 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.60239999999993 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,5,6,3,4,2;1/E:(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;/rA:21Cl0S3O1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;s2s5;;s5s7;s6;s7s9;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18150.inp" -scrdir="/scratch/" chk=000069109-Freq.chk nprocshared=8 mem=31GB #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 000069109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000374 0.000095 0.161142 0.037177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.539320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.9236819654 154 348 154 53 53 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 21 21 21 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 0 195.60239999999993 AuxInfo=1/0/N:12,11,10,9,8,7,5,6,3,4,2;1/E:(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;/rA:21Cl0S3O1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;s2s5;;s5s7;s6;s7s9;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439658 0.000000 3.284035 1.618921 0.000000 3.308571 1.618810 2.802553 0.000000 3.821941 2.874794 3.361638 4.163323 0.000000 3.332420 1.887512 2.917078 2.855777 1.414801 0.000000 5.677557 4.671081 5.521556 5.362371 2.494989 2.786143 0.000000 5.020337 4.157533 4.722954 5.233597 1.419291 2.385956 1.418576 0.000000 4.206409 2.782552 4.039827 3.006453 2.502603 1.405520 2.456218 2.818827 0.000000 5.320884 4.108659 5.224808 4.403774 2.877060 2.409659 1.419310 2.442335 1.408746 0.000000 3.754385 3.246148 3.121029 4.808768 1.514108 2.590769 3.875661 2.553063 3.902276 4.390874 0.000000 7.079152 6.187152 6.999787 6.822291 3.874122 4.302220 1.516282 2.549049 3.846889 2.551311 5.097822 0.000000 5.694471 5.031448 5.382623 6.232661 2.160100 3.382762 2.175229 1.096666 3.915479 3.434705 2.728531 2.745954 0.000000 4.340268 2.852839 4.244701 2.458151 3.479830 2.176106 3.457482 3.912661 1.094189 2.190962 4.766592 4.739895 5.009311 0.000000 6.153660 4.948682 6.140998 4.949358 3.972305 3.405340 2.184429 3.439310 2.167268 1.095252 5.486118 2.764788 4.345015 2.520270 0.000000 2.922409 3.107992 3.081361 4.693458 2.173920 2.897824 4.540360 3.310939 4.236857 4.898367 1.105818 5.801760 3.543347 4.973799 5.973244 0.000000 4.137816 3.201088 2.554790 4.748578 2.175426 2.955558 4.518196 3.266683 4.293839 4.916600 1.104172 5.767214 3.461146 5.051687 5.993045 1.770822 0.000000 4.640793 4.339833 4.163559 5.885653 2.160786 3.479270 4.053143 2.636153 4.661650 4.873534 1.101578 5.019701 2.347557 5.620848 5.947693 1.790689 1.793016 0.000000 7.626537 6.687800 7.281204 7.478106 4.125945 4.821131 2.180204 2.725420 4.600575 3.419707 5.130091 1.103557 2.522212 5.561926 3.746964 5.948969 5.731869 4.855877 0.000000 7.750083 6.664790 7.537218 7.076773 4.646477 4.828301 2.178724 3.432309 4.097726 2.705954 5.969140 1.103267 3.755150 4.820161 2.501679 6.690575 6.546116 5.986221 1.787967 0.000000 7.186722 6.651739 7.576085 7.296617 4.343459 4.794146 2.169780 3.054029 4.345283 3.092864 5.494994 1.107276 3.141476 5.202003 3.225500 6.050123 6.308964 5.348593 1.779887 1.780213 0.000000 C8H9ClO2S 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 0 195.60239999999993 AuxInfo=1/0/N:12,11,10,9,8,7,5,6,3,4,2;1/E:(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.3;/rA:21Cl0S3O1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;;s2s5;;s5s7;s6;s7s9;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2021926 0.4308853 0.3946566 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= 4851 NPrTT= 23713 LenC2= 4428 LenP2D= 14512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1317.34936591662 -1317.49804086638 -0.148674949757 -1316.59726552881 0.900775337566 -1317.42382461557 -0.826559086758 -1317.77881948451 -0.354994868935 -1317.71178193947 0.067037545036 -1317.82341255824 -0.111630618766 -1317.71956570608 0.103846852151 -1317.89394186640 -0.174376160320 -1317.92733369402 -0.033391827616 -1317.92964560576 -0.002311911737 -1317.92988896245 -0.000243356689 -1317.92991292372 -0.000023961268 -1317.92991469680 -0.000001773080 -1317.92993259891 -0.000017902118 -1317.92993257470 0.000000024213 -1317.92993221519 0.000000359510 -1317.92993265199 -0.000000436803 -1317.92993286592 -0.000000213930 -1317.92993287752 -0.000000011600 -1317.92993287807 -0.000000000550 -1317.92993287811 -0.000000000033 -1317.92993287813 -0.000000000026 -1317.92993287812 0.000000000015 -1317.92993288 24 1.313311338063e+03 -4.886110381080e+03 1.366945428174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182088. IVT= 92148 IEndB= 92148 NGot= 4160749568 MDV= 4089429341 LenX= 4089429341 LenY= 4089405184 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.11D-15 1.52D-09 XBig12= 5.20D+02 1.22D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.11D-15 1.52D-09 XBig12= 5.22D+02 4.94D+00. 63 vectors produced by pass 2 Test12= 8.11D-15 1.52D-09 XBig12= 3.35D+00 4.50D-01. 63 vectors produced by pass 3 Test12= 8.11D-15 1.52D-09 XBig12= 2.85D-03 7.12D-03. 47 vectors produced by pass 4 Test12= 8.11D-15 1.52D-09 XBig12= 6.07D-07 7.58D-05. 8 vectors produced by pass 5 Test12= 8.11D-15 1.52D-09 XBig12= 5.53D-11 8.44D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.52D-09 XBig12= 6.54D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.888 4.850 129.153 0.473 0.421 96.516 339.477 21.088 357.568 9.781 15.809 302.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559S Sat Jun 3 14:41:58 2017 -100.68642 -88.32158 -18.81036 -18.81029 -9.98760 -9.96962 -9.95816 -9.95455 -9.94298 -9.94153 -9.92052 -9.91329 -9.16375 -7.91335 -6.98935 -6.97658 -6.97629 -5.93367 -5.93131 -5.93006 -1.00777 -0.92112 -0.83176 -0.75835 -0.73750 -0.72240 -0.68052 -0.65531 -0.62315 -0.58489 -0.54765 -0.49675 -0.47051 -0.44614 -0.44026 -0.42801 -0.42327 -0.40752 -0.40281 -0.39241 -0.37845 -0.36488 -0.34839 -0.34437 -0.33943 -0.28922 -0.28634 -0.27879 -0.27555 -0.26808 -0.26049 -0.25699 -0.25333 -0.18521 -0.10202 -0.07586 -0.06061 -0.02323 -0.01172 0.05615 0.07146 0.08332 0.09513 0.11112 0.12052 0.13113 0.13884 0.14760 0.15135 0.15862 0.16489 0.19903 0.20941 0.21990 0.23332 0.24281 0.25641 0.26037 0.26805 0.28369 0.31817 0.32315 0.33491 0.34043 0.34625 0.35296 0.35679 0.36782 0.38411 0.38653 0.40536 0.41177 0.44181 0.45301 0.47336 0.49181 0.51198 0.52107 0.53919 0.58703 0.59123 0.59399 0.60932 0.61531 0.67358 0.69088 0.69650 0.70699 0.71723 0.73944 0.76189 0.77573 0.78299 0.80204 0.82021 0.86706 0.87711 0.91942 0.95291 0.96780 0.99259 1.01356 1.04978 1.06527 1.08665 1.10749 1.14018 1.17857 1.22313 1.26796 1.26936 1.35220 1.38782 1.47259 5.02716 5.03680 5.07809 5.88668 5.89824 5.92318 7.27916 8.55412 22.25396 22.50121 22.54189 22.59790 22.61219 22.63435 22.66729 22.75222 41.36589 41.39749 191.50923 217.40594 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 Cl S O O C C C C C C C C H H H H H H H H H -0.219463 0.884453 -0.455961 -0.465059 0.520356 -0.275073 0.473687 -0.542015 -0.219447 -0.389905 -0.795023 -0.799632 0.250362 0.298468 0.253343 0.263029 0.276085 0.226630 0.234172 0.233097 0.247897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O C C C C C C C C -0.219463 0.884453 -0.455961 -0.465059 0.520356 -0.275073 0.473687 -0.291653 0.079020 -0.136562 -0.029280 -0.084465 0.00000 -2.98019957e+00 4.03539774e-01 7.07233893e-02 1.80888090e+02 4.85043976e+00 1.29153241e+02 4.72884658e-01 4.20969890e-01 9.65161269e+01 -16.2137 -3.6249 0.0017 0.0027 0.0032 11.0174 15.9250 49.9062 67.2569 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 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