Gaussian 09 GINC-KIMIK2029 CBGUSER 000224474 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.56149999999997 0 1 AuxInfo=1/0/N:15,14,11,10,13,12,16,1,2,3,9,8,7,6,4,5/E:(8,9,10)/CRV:5.3,6.3,11.1,12.1/rA:25ClClClSSOOO1O1CCC3C3CCCHHHHHHHHH/rB:;;;s4;;;;;s4;s10;s6s8s10;s7s9s11;s6;s7;s1s2s3s5;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17833.inp" -scrdir="/scratch/" chk=000224474.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224474 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 35 35 35 32 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 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 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 1 2 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 5 10 16 12 14 13 15 12 13 11 12 17 13 18 19 20 21 22 23 24 25 1.7635 1.7503 1.7604 2.045 1.8224 1.8304 1.3702 1.4566 1.387 1.4598 1.2055 1.2035 1.5183 1.5137 1.1231 1.5092 1.117 1.1195 1.0954 1.095 1.0953 1.0945 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 4 12 13 4 4 4 11 11 12 10 10 10 13 13 18 6 6 8 7 7 9 6 6 6 20 20 21 7 7 7 23 23 24 1 1 1 2 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 16 14 15 11 12 17 12 17 17 13 18 19 18 19 19 8 10 10 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 2 3 5 3 5 5 102.2289 108.8966 116.597 116.4863 111.2745 101.2549 110.7965 113.7234 109.9324 109.5959 112.7393 110.3451 109.9851 109.5216 108.6168 105.3551 123.9615 109.6273 126.3914 121.8305 109.5381 128.5852 102.4892 108.5326 110.3451 112.0294 112.0876 110.9912 108.2549 110.1679 103.0875 110.9221 112.1319 111.94 107.9197 107.9239 113.1915 108.3695 115.4645 103.5826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 4 4 4 14 14 12 12 12 15 15 13 13 13 4 4 4 12 12 12 17 17 17 4 4 11 11 17 17 10 10 18 18 19 19 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 10 10 10 16 16 16 12 12 14 14 14 13 13 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 11 12 17 1 2 3 8 10 20 21 22 9 11 23 24 25 13 18 19 13 18 19 13 18 19 6 8 6 8 6 8 7 9 7 9 7 9 -91.0724 -48.2355 -169.4134 74.3951 63.7656 -61.3181 -179.6222 3.18 -178.3482 -167.0175 74.3339 -47.4865 2.3871 -179.8852 79.9791 -41.4695 -161.0761 -36.2718 86.5373 -157.6539 77.2997 -159.8912 -44.0824 -159.3986 -36.5895 79.2193 177.6586 -3.916 58.216 -123.3587 -65.2692 113.1562 78.1876 -104.2822 -45.0806 132.4495 -159.6564 17.8738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 150 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 25 25 25 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= 9045 NPrTT= 42553 LenC2= 7557 LenP2D= 22253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.40D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00303 0.00464 0.00869 0.00913 0.01092 0.01320 0.01959 0.02156 0.03663 0.03805 0.04031 0.04434 0.04941 0.05224 0.05480 0.08298 0.09288 0.10141 0.10226 0.10600 0.10672 0.13005 0.14118 0.15240 0.15989 0.16003 0.16018 0.16078 0.16148 0.16194 0.16626 0.18359 0.19592 0.21754 0.22380 0.23453 0.24073 0.24875 0.24913 0.25077 0.25106 0.25254 0.25374 0.25637 0.26902 0.27368 0.28753 0.29825 0.30396 0.30868 0.31023 0.31469 0.31778 0.32077 0.32209 0.34195 0.34210 0.34215 0.34254 0.34258 0.34309 0.35398 0.37347 0.38192 0.48141 0.51547 0.98930 1.02843 RFO step: Lambda=-8.09833197D-08. 1 2 3 0.00207480 0.00000329 0.00000000 0.00000311 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.55092 3.50084 3.53345 4.29449 3.63624 3.54655 2.61638 2.80911 2.62669 2.80868 2.36486 2.36620 2.90357 2.88756 2.08555 2.87580 2.08317 2.09375 2.07578 2.08300 2.08331 2.08323 2.08408 2.07566 1.72889 1.79265 2.01407 2.01992 1.98617 1.80783 1.85461 1.99579 1.90848 1.90334 1.97099 1.93363 1.88220 1.92216 1.87644 1.87454 2.17329 1.93049 2.17834 2.15648 1.93141 2.19490 1.82818 1.90674 1.92277 1.94521 1.94383 1.91528 1.92054 1.92195 1.82724 1.90794 1.94366 1.94144 1.88466 1.89374 1.97099 1.91153 1.98019 1.82012 -1.60195 -1.03094 3.07477 1.07020 1.12196 -1.02997 -3.10872 0.11142 -3.07766 3.13816 1.05241 -1.05277 -0.00756 3.10493 1.00985 -1.09451 3.10022 -1.14864 1.01694 3.06380 0.92430 3.08987 -1.14645 3.06398 -1.05363 0.99323 3.06267 -0.12657 0.89144 -2.29780 -1.25103 1.84292 2.60937 -0.56211 0.43752 -2.73396 -1.59971 1.51199 0.00000 -0.00001 0.00004 0.00006 0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00004 0.00006 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00020 0.00035 -0.00030 -0.00019 -0.00014 0.00006 -0.00006 0.00006 0.00003 0.00008 -0.00004 0.00005 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00019 -0.00024 0.00003 -0.00003 -0.00005 0.00020 0.00005 -0.00001 0.00001 -0.00020 -0.00011 -0.00002 0.00003 0.00012 -0.00005 0.00004 0.00003 0.00009 -0.00012 0.00000 0.00008 -0.00009 -0.00003 -0.00008 0.00000 -0.00001 0.00009 0.00003 -0.00006 0.00001 0.00000 -0.00004 -0.00001 0.00010 0.00000 -0.00005 0.00008 -0.00008 0.00003 0.00001 -0.00012 -0.00114 -0.00124 -0.00112 0.00096 0.00088 0.00094 -0.00023 -0.00005 0.00168 0.00175 0.00177 -0.00015 -0.00061 0.00171 0.00180 0.00168 0.00076 0.00083 0.00088 0.00098 0.00105 0.00110 0.00073 0.00079 0.00084 0.00008 0.00027 0.00001 0.00020 0.00015 0.00034 -0.00014 -0.00062 -0.00013 -0.00060 -0.00021 -0.00068 -0.00004 -0.00002 0.00014 0.00031 -0.00008 -0.00014 -0.00004 0.00004 -0.00007 0.00002 0.00003 0.00003 -0.00013 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00007 -0.00004 0.00008 0.00001 0.00017 0.00004 -0.00002 -0.00018 0.00001 -0.00001 -0.00009 0.00012 -0.00005 0.00016 -0.00018 0.00003 -0.00004 0.00002 0.00002 0.00009 -0.00004 -0.00005 0.00002 -0.00005 0.00001 -0.00002 0.00007 -0.00003 -0.00002 -0.00004 -0.00005 0.00003 -0.00001 0.00008 0.00003 -0.00004 0.00011 -0.00005 0.00002 -0.00008 -0.00038 0.00029 0.00039 0.00039 -0.00027 -0.00041 -0.00031 -0.00042 -0.00048 0.00214 0.00218 0.00225 0.00051 0.00068 0.00219 0.00219 0.00214 -0.00023 0.00001 0.00008 -0.00018 0.00005 0.00012 -0.00032 -0.00009 -0.00001 -0.00028 -0.00034 -0.00041 -0.00047 -0.00028 -0.00034 -0.00088 -0.00070 -0.00109 -0.00091 -0.00111 -0.00093 -0.00004 0.00002 0.00034 0.00066 -0.00038 -0.00033 -0.00018 0.00010 -0.00013 0.00008 0.00006 0.00011 -0.00017 0.00004 0.00003 -0.00005 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00026 -0.00029 0.00011 -0.00002 0.00012 0.00024 0.00003 -0.00020 0.00002 -0.00020 -0.00020 0.00010 -0.00003 0.00028 -0.00023 0.00007 -0.00001 0.00011 -0.00010 0.00009 0.00004 -0.00014 -0.00001 -0.00014 0.00001 -0.00003 0.00016 0.00000 -0.00008 -0.00003 -0.00005 -0.00001 -0.00002 0.00018 0.00003 -0.00009 0.00018 -0.00012 0.00005 -0.00006 -0.00050 -0.00085 -0.00084 -0.00073 0.00069 0.00047 0.00063 -0.00064 -0.00052 0.00383 0.00394 0.00402 0.00036 0.00006 0.00391 0.00399 0.00382 0.00054 0.00083 0.00095 0.00080 0.00110 0.00122 0.00041 0.00070 0.00082 -0.00020 -0.00007 -0.00040 -0.00027 -0.00013 0.00000 -0.00102 -0.00132 -0.00122 -0.00151 -0.00132 -0.00162 3.55088 3.50086 3.53378 4.29515 3.63586 3.54623 2.61620 2.80921 2.62656 2.80876 2.36492 2.36630 2.90340 2.88760 2.08558 2.87575 2.08313 2.09377 2.07577 2.08300 2.08328 2.08324 2.08407 2.07564 1.72863 1.79236 2.01418 2.01989 1.98628 1.80807 1.85465 1.99559 1.90850 1.90314 1.97079 1.93373 1.88217 1.92244 1.87621 1.87461 2.17328 1.93060 2.17825 2.15657 1.93145 2.19476 1.82817 1.90660 1.92278 1.94518 1.94400 1.91527 1.92046 1.92192 1.82719 1.90793 1.94364 1.94162 1.88469 1.89365 1.97117 1.91141 1.98024 1.82005 -1.60246 -1.03179 3.07393 1.06946 1.12265 -1.02951 -3.10809 0.11077 -3.07818 -3.14120 1.05634 -1.04875 -0.00720 3.10499 1.01376 -1.09052 3.10403 -1.14810 1.01777 3.06476 0.92510 3.09097 -1.14523 3.06439 -1.05293 0.99405 3.06247 -0.12664 0.89104 -2.29807 -1.25116 1.84292 2.60835 -0.56343 0.43630 -2.73548 -1.60103 1.51037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.008034 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.486610e-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 1 2 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 5 10 16 12 14 13 15 12 13 11 12 17 13 18 19 20 21 22 23 24 25 1.8791 1.8526 1.8698 2.2725 1.9242 1.8768 1.3845 1.4865 1.39 1.4863 1.2514 1.2521 1.5365 1.528 1.1036 1.5218 1.1024 1.108 1.0985 1.1023 1.1024 1.1024 1.1028 1.0984 -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 = 0.0001|-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 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 5 4 12 13 4 4 4 11 11 12 10 10 10 13 13 18 6 6 8 7 7 9 6 6 6 20 20 21 7 7 7 23 23 24 1 1 1 2 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 16 14 15 11 12 17 12 17 17 13 18 19 18 19 19 8 10 10 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 2 3 5 3 5 5 99.0583 102.7111 115.3977 115.7327 113.799 103.5809 106.2616 114.3503 109.3478 109.0536 112.9293 110.7886 107.8421 110.1316 107.5118 107.4034 124.5205 110.6091 124.8098 123.557 110.6614 125.7583 104.7471 109.2482 110.1667 111.4526 111.3735 109.7373 110.0387 110.1194 104.6929 109.3168 111.3637 111.2361 107.9833 108.5032 112.9293 109.5228 113.4567 104.2849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 4 4 4 14 14 12 12 12 15 15 13 13 13 4 4 4 12 12 12 17 17 17 4 4 11 11 17 17 10 10 18 18 19 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 10 10 10 16 16 16 12 12 14 14 14 13 13 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 16 11 12 17 1 2 3 8 10 20 21 22 9 11 23 24 25 13 18 19 13 18 19 13 18 19 6 8 6 8 6 8 7 9 7 9 7 -91.7853 -59.0687 176.1714 61.3177 64.2838 -59.0131 -178.1168 6.3837 -176.3367 -180.1969 60.2984 -60.3195 -0.4332 177.8992 57.8602 -62.7108 177.6294 -65.8119 58.2662 175.5428 52.9586 177.0367 -65.6867 175.5531 -60.3688 56.9079 175.4781 -7.2518 51.0755 -131.6543 -71.6788 105.5913 149.506 -32.2065 25.068 -156.6446 -91.6568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.56149999999997 AuxInfo=1/0/N:15,14,11,10,13,12,16,1,2,3,9,8,7,6,4,5/E:(8,9,10)/CRV:5.3,6.3,11.1,12.1/rA:25ClClClSSOOO1O1CCC3C3CCCHHHHHHHHH/rB:;;;s4;;;;;s4;s10;s6s8s10;s7s9s11;s6;s7;s1s2s3s5;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841299 0.000000 2.849544 2.846882 0.000000 3.708924 3.719826 4.662421 0.000000 3.000425 3.027988 2.821844 2.044979 0.000000 5.679241 7.039209 7.655021 3.859626 5.354053 0.000000 4.832652 5.285955 4.678206 2.765441 2.286060 4.889005 0.000000 5.666954 6.044701 7.272789 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22399 0.97450 1.01131 1.08901 0.89096 1.80295 1.79181 1.79341 0.22704 0.22802 0.22793 0.92892 0.78656 0.80660 0.93336 0.66114 0.70538 0.74386 1.22399 0.97449 1.01142 1.08987 0.89005 1.79815 1.80121 1.78885 0.22749 0.22703 0.22820 0.86779 0.90871 0.74970 0.81488 0.87106 0.57711 0.74386 1.22398 0.97461 1.01123 1.09272 0.89396 1.79702 1.79038 1.80056 0.22764 0.22810 0.22721 0.85253 0.76883 0.89912 0.79808 0.61315 0.86035 0.74116 1.22716 0.97993 1.00563 1.09314 0.92761 1.80072 1.79903 1.79470 0.21023 0.21004 0.21175 0.73192 0.71493 0.64806 0.67271 0.57822 0.52587 0.74125 1.22701 0.98157 1.00464 1.10597 0.85511 1.78763 1.79479 1.80974 0.21304 0.21140 0.20850 0.55505 0.65041 0.85081 0.31150 0.58752 0.83621 1.13234 0.85933 0.94984 0.87518 1.10088 1.14965 1.19194 0.27811 0.33832 0.37910 1.13239 0.85925 0.94999 0.87566 1.17876 1.06135 1.19633 0.36686 0.25751 0.40480 1.13247 0.85917 0.97788 0.83407 1.17658 1.13543 1.09337 0.38659 0.38138 0.20141 1.13246 0.85919 0.97740 0.82547 1.10041 1.22082 1.08738 0.20645 0.39729 0.36851 1.17427 0.81396 0.71158 0.76646 0.89316 0.88406 0.87194 0.22308 0.15229 0.13522 1.17420 0.81417 0.72131 0.66187 0.94028 0.86677 0.89207 0.19059 0.09723 0.12956 1.17452 0.81392 0.80547 0.16852 0.82453 0.80690 0.85385 0.06309 0.09262 0.06820 1.17458 0.81393 0.80512 0.23037 0.84864 0.84582 0.77193 0.05086 0.07842 0.10729 1.17433 0.81431 0.75391 0.67162 0.80243 0.86848 0.97721 0.10951 0.15005 0.18189 1.17434 0.81430 0.75270 0.66843 0.97527 0.76658 0.90290 0.17718 0.10654 0.15805 1.17454 0.81365 0.70119 1.03236 0.90896 0.81644 0.82043 0.24647 0.20968 0.22781 0.49552 0.16072 0.49899 0.22409 0.49713 0.21967 0.51408 0.24854 0.51328 0.23813 0.51119 0.23938 0.51317 0.23852 0.51037 0.23439 0.51346 0.24495 -2.2506 -0.5244 -2.2961 3.2576 -135.1258 -113.3267 -131.0393 6.9243 2.0129 6.1169 -8.6286 13.1706 -4.5421 6.9243 2.0129 6.1169 -239.7933 -102.0273 -20.6046 -108.6862 -82.6403 -6.7020 -67.6774 -26.0278 -3.0532 -12.1023 -5015.0936 -2052.3613 -743.3444 -383.8105 -63.1923 -493.7694 18.3462 -49.8349 -6.3271 -1100.6706 -957.4810 -520.1234 15.0392 -23.4186 -213.8258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.56149999999997 AuxInfo=1/0/N:15,14,11,10,13,12,16,1,2,3,9,8,7,6,4,5/E:(8,9,10)/CRV:5.3,6.3,11.1,12.1/rA:25ClClClSSOOO1O1CCC3C3CCCHHHHHHHHH/rB:;;;s4;;;;;s4;s10;s6s8s10;s7s9s11;s6;s7;s1s2s3s5;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018675 0.000000 3.042566 3.040299 0.000000 3.774260 3.690754 4.927725 0.000000 3.130647 3.118034 2.958069 2.272544 0.000000 5.457809 6.987058 7.829148 4.012201 5.596577 0.000000 6.559082 7.488202 7.162838 4.292758 4.573768 4.656686 0.000000 5.340445 5.806964 7.427227 2.828480 5.000411 2.333831 5.161465 0.000000 6.567633 7.303017 7.874158 3.636030 5.034131 3.131139 2.328954 3.278577 0.000000 3.691433 4.938783 5.585084 1.924216 3.200622 2.396069 3.698979 2.466609 2.955729 0.000000 4.503230 5.951677 5.919025 2.906817 3.491592 2.894139 2.395974 3.632925 2.472000 1.536505 0.000000 4.781785 5.831655 6.957572 2.723665 4.568179 1.384529 4.396880 1.251428 2.805286 1.528033 2.575233 0.000000 5.872521 6.851630 6.987080 3.389109 4.261352 3.347858 1.389984 3.805017 1.252138 2.549254 1.521807 3.027552 0.000000 6.751557 8.103830 9.219350 5.135128 6.947362 1.486517 5.709041 2.752138 3.831870 3.773000 4.282198 2.427367 4.410935 0.000000 7.964534 8.619773 8.420611 5.312568 5.753641 5.592552 1.486292 5.928973 2.743401 4.934774 3.774536 5.361763 2.436197 6.386337 0.000000 1.879068 1.852566 1.869819 3.250163 1.876754 6.236902 6.256757 5.622376 6.485632 4.013732 4.695177 5.257427 5.773734 7.555532 7.529075 0.000000 2.802685 4.600698 5.105620 2.471826 3.254242 2.749807 4.516644 3.081251 4.007276 1.103626 2.168509 2.157294 3.490550 4.148406 5.857119 3.567063 0.000000 4.187434 5.649346 5.134628 3.092895 2.891446 3.929543 2.458492 4.513297 3.311648 2.185951 1.102365 3.522487 2.164690 5.355102 3.933127 4.178197 2.518909 0.000000 4.846267 6.720538 6.537313 3.866532 4.407369 2.623584 2.896460 4.057726 2.952079 2.152127 1.107967 2.849803 2.134994 3.982837 4.217448 5.387440 2.454025 1.781412 0.000000 7.286572 8.928648 9.816903 6.015538 7.653832 2.060981 6.075810 3.814380 4.423600 4.454633 4.722682 3.304435 4.891312 1.098454 6.742300 8.240782 4.714503 5.765688 4.176890 0.000000 7.388620 8.447413 9.645636 5.214458 7.150462 2.122517 5.492111 2.766416 3.383401 4.091746 4.478880 2.707252 4.232064 1.102275 5.934437 7.964054 4.704043 5.579254 4.336243 1.818589 0.000000 6.725481 7.939216 9.340643 5.306262 7.216679 2.134258 6.582271 2.702529 4.645278 4.147249 4.965413 2.721587 5.231293 1.102438 7.303328 7.603267 4.374517 5.993351 4.754439 1.817868 1.803092 0.000000 8.095136 8.376268 8.474675 5.044552 5.680133 5.781105 2.132420 5.685798 2.693960 5.018186 4.128599 5.341627 2.710976 6.492661 1.102398 7.492151 6.027529 4.341677 4.760501 6.996353 5.927297 7.319769 0.000000 8.540778 9.379258 9.276071 5.917949 6.591773 5.455570 2.133778 6.041826 2.765181 5.283695 4.128033 5.460830 2.747343 6.053076 1.102850 8.294097 6.208312 4.492542 4.339106 6.285959 5.534612 7.040974 1.798860 0.000000 8.444651 9.097931 8.579606 6.030462 6.105793 6.540448 2.060019 6.932810 3.805811 5.721044 4.454262 6.316070 3.311251 7.403454 1.098393 7.910471 6.562353 4.373838 4.866092 7.707195 6.997267 8.332984 1.817678 1.816669 0.000000 0.4608699 0.1724127 0.1463062 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= 203 203 204 204 204 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 9045 NPrTT= 42553 LenC2= 7309 LenP2D= 21428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.61D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 201 201 201 201 201 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2747.83153719922 -2746.47996527625 1.351571922969 -2747.59453999600 -1.114574719751 -2748.11652836496 -0.521988368961 -2748.10083759604 0.015690768919 -2748.12968511818 -0.028847522140 -2748.14222192058 -0.012536802399 -2748.14295697891 -0.000735058322 -2748.14299740032 -0.000040421413 -2748.14301398664 -0.000016586326 -2748.14334795822 -0.000333971577 -2748.14334816366 -0.000000205438 -2748.14334821605 -0.000000052392 -2748.14334852906 -0.000000313004 -2748.14334857674 -0.000000047682 -2748.14334857926 -0.000000002521 -2748.14334857953 -0.000000000266 -2748.14334857952 0.000000000006 -2748.14334857949 0.000000000029 -2748.14334858 19 2.741544573762e+03 -1.038472859694e+04 2.959183032554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.85437555e-01 -2.06299233e-01 -9.03336185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 16 16 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005683713 -0.040926750 -0.036356555 0.022665337 -0.018790116 0.049539303 0.023897117 0.045703754 -0.020365474 -0.003969921 -0.045292218 0.061076719 0.040586707 0.055392552 -0.026244772 0.005085684 0.003925388 -0.015007784 -0.020590814 0.016909852 -0.010177980 -0.011979934 -0.009387004 0.068279326 -0.069589107 0.006650411 0.006730435 0.006329496 -0.017817114 -0.014364158 -0.008155449 0.000232045 -0.034898898 0.007241720 0.002331553 -0.059184725 0.047212397 -0.006810653 -0.014307889 -0.003607210 -0.005252298 -0.005558167 0.003228142 0.005724072 0.000600250 -0.008709474 -0.002477253 0.009838750 -0.008926985 0.006250639 0.006045592 -0.003281941 -0.000569868 0.009193896 0.005596201 0.002482654 0.008263388 -0.005579631 -0.004028138 0.001047876 -0.005819771 -0.000563113 0.002613067 -0.001033247 -0.003449715 0.003688402 -0.001940622 0.002214172 0.006053005 -0.003260888 0.002729052 -0.000159437 0.000285907 0.004818097 0.003655831 0.069589107 0.023177088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2748.21860228448 -2748.21862724271 -0.000024958237 -2748.21862575028 0.000001492436 -2748.21862760193 -0.000001851656 -2748.21862760883 -0.000000006892 -2748.21862763822 -0.000000029395 -2748.21862764015 -0.000000001928 -2748.21862764015 -0.000000000001 -2748.21862764022 -0.000000000071 -2748.21862764025 -0.000000000025 -2748.21862764 10 2.739651877213e+03 -1.014066691736e+04 2.838422339224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22395 0.97491 1.01144 1.09425 0.90431 1.80052 1.79320 1.79261 0.22750 0.22835 0.22840 0.89432 0.79883 0.79120 0.90827 0.74745 0.74057 0.74389 1.22395 0.97495 1.01145 1.09766 0.90151 1.80037 1.79783 1.78805 0.22751 0.22768 0.22865 0.89315 0.86125 0.73441 0.88846 0.82656 0.62884 0.74389 1.22394 0.97502 1.01135 1.09834 0.90453 1.79010 1.79626 1.79974 0.22864 0.22791 0.22758 0.75858 0.83974 0.88498 0.68790 0.80352 0.87323 0.74123 1.22706 0.98121 1.00571 1.11268 0.91705 1.79255 1.80407 1.79282 0.21250 0.21029 0.21257 0.60895 0.76473 0.61350 0.56330 0.77472 0.52694 0.74121 1.22710 0.98066 1.00641 1.10593 0.87538 1.79031 1.79230 1.80790 0.21255 0.21271 0.20937 0.58491 0.60456 0.81967 0.44708 0.54831 0.82958 1.13239 0.85929 0.95130 0.89266 1.05013 1.19283 1.17517 0.23667 0.39512 0.38182 1.13243 0.85925 0.95475 0.89085 1.18358 1.01154 1.21501 0.39878 0.18370 0.43203 1.13256 0.85910 0.98038 0.85890 1.20969 1.09947 1.05756 0.41764 0.36471 0.23629 1.13254 0.85914 0.97720 0.85803 1.07538 1.25489 1.04480 0.31283 0.41532 0.30292 1.17438 0.81399 0.71059 0.79778 0.86613 0.88321 0.84851 0.17705 0.13900 0.16807 1.17423 0.81416 0.72628 0.65084 0.90700 0.88225 0.90225 0.14851 0.12467 0.14400 1.17463 0.81393 0.80748 0.20798 0.81141 0.79584 0.82441 0.03778 0.10985 0.05938 1.17467 0.81400 0.80905 0.24435 0.82601 0.80488 0.79686 0.09808 0.03006 0.11349 1.17438 0.81431 0.75260 0.68061 0.77479 0.88209 0.96991 0.11283 0.15149 0.18885 1.17437 0.81432 0.75209 0.67707 0.84970 0.86109 0.91789 0.13316 0.15802 0.16710 1.17499 0.81366 0.72072 0.96961 0.79930 0.79056 0.76222 0.20649 0.21535 0.21937 0.50210 0.16395 0.50363 0.21550 0.50091 0.22569 0.51288 0.25373 0.50820 0.23278 0.50930 0.24412 0.50898 0.24068 0.50979 0.24849 0.51263 0.24886 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 Cl Cl Cl S S O O O O C C C C C C C H H H H H H H H H 0.096039 0.143842 0.124748 0.138121 0.204059 -0.267378 -0.261908 -0.216307 -0.233047 -0.578695 -0.474186 0.357308 0.288553 -0.501856 -0.504813 -0.672258 0.333949 0.280868 0.273400 0.233396 0.259017 0.246580 0.250333 0.241725 0.238512 0.00000 -1.31874495e+00 5.41541722e-01 -1.14351303e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3519 1.3765 -2.9065 4.6452 -124.8428 -116.8515 -133.1877 0.1990 4.4047 5.6429 0.1179 8.1092 -8.2271 0.1990 4.4047 5.6429 -418.6900 59.4039 -16.5174 -174.1759 11.1259 -13.3877 -111.1905 16.5640 -5.1133 -13.1192 -6789.7002 -1864.3426 -775.3288 271.5054 62.6981 112.1554 72.2839 46.8822 32.9258 -1310.9132 -1282.7652 -499.8990 0.1519 6.8039 44.3978 0 -2748.2186276 3.789E-9 3.163E-5 0.0876368,6.0289955,-6.1166323,0.1479739,3.2747942,4.1953724 C01 [X(C7H9Cl3O4S2)] -1.318745 0.5415417 -1.143513 @ 0.000007594 -0.000005421 -0.000003164 -0.000001234 0.000002925 -0.000000916 0.000033111 0.000017419 -0.000015525 -0.000027451 -0.000054480 0.000035706 0.000060175 0.000027306 -0.000032267 -0.000008898 0.000045432 0.000046072 0.000023772 -0.000054656 -0.000012167 -0.000013943 -0.000012466 0.000037493 -0.000043528 -0.000032630 0.000021289 -0.000050906 0.000116947 -0.000008500 0.000069521 -0.000058045 0.000033324 0.000018681 -0.000009111 -0.000100739 0.000027532 0.000048397 -0.000009234 -0.000006395 -0.000031534 -0.000018303 -0.000015370 0.000031257 0.000000836 -0.000061609 -0.000024841 0.000029426 0.000009908 -0.000017739 0.000016435 -0.000008131 -0.000010157 -0.000019151 -0.000020564 0.000009509 -0.000004838 -0.000001676 0.000002783 0.000000112 -0.000007488 0.000006047 -0.000005023 -0.000002113 0.000010109 0.000013932 0.000009373 0.000006071 -0.000000671 0.000005219 -0.000009792 0.000000593 0.000004422 -0.000003331 -0.000004719 318.56149999999997 AuxInfo=1/0/N:15,14,11,10,13,12,16,1,2,3,9,8,7,6,4,5/E:(8,9,10)/CRV:5.3,6.3,11.1,12.1/rA:25ClClClSSOOO1O1CCC3C3CCCHHHHHHHHH/rB:;;;s4;;;;;s4;s10;s6s8s10;s7s9s11;s6;s7;s1s2s3s5;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000224474 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H9Cl3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.56149999999997 0 1 AuxInfo=1/0/N:15,14,11,10,13,12,16,1,2,3,9,8,7,6,4,5/E:(8,9,10)/CRV:5.3,6.3,11.1,12.1/rA:25ClClClSSOOO1O1CCC3C3CCCHHHHHHHHH/rB:;;;s4;;;;;s4;s10;s6s8s10;s7s9s11;s6;s7;s1s2s3s5;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12781.inp" -scrdir="/scratch/" chk=000224474-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224474 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 35 35 35 32 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 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 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| 0.000255 0.000055 0.056149 0.017055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.397886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.3740595341 218 480 218 83 83 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 25 25 25 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 0 318.56149999999997 AuxInfo=1/0/N:15,14,11,10,13,12,16,1,2,3,9,8,7,6,4,5/E:(8,9,10)/CRV:5.3,6.3,11.1,12.1/rA:25ClClClSSOOO1O1CCC3C3CCCHHHHHHHHH/rB:;;;s4;;;;;s4;s10;s6s8s10;s7s9s11;s6;s7;s1s2s3s5;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018675 0.000000 3.042566 3.040299 0.000000 3.774260 3.690754 4.927725 0.000000 3.130647 3.118033 2.958069 2.272543 0.000000 5.457810 6.987057 7.829149 4.012201 5.596577 0.000000 6.559082 7.488202 7.162838 4.292758 4.573767 4.656686 0.000000 5.340445 5.806964 7.427227 2.828479 5.000410 2.333831 5.161466 0.000000 6.567634 7.303017 7.874157 3.636029 5.034130 3.131139 2.328955 3.278577 0.000000 3.691434 4.938782 5.585084 1.924216 3.200621 2.396069 3.698979 2.466608 2.955729 0.000000 4.503230 5.951677 5.919026 2.906817 3.491591 2.894139 2.395974 3.632925 2.472000 1.536506 0.000000 4.781785 5.831655 6.957572 2.723665 4.568179 1.384529 4.396880 1.251428 2.805286 1.528033 2.575233 0.000000 5.872522 6.851630 6.987081 3.389109 4.261352 3.347858 1.389984 3.805018 1.252137 2.549255 1.521807 3.027552 0.000000 6.751557 8.103830 9.219350 5.135128 6.947362 1.486518 5.709042 2.752138 3.831871 3.773000 4.282199 2.427367 4.410935 0.000000 7.964535 8.619772 8.420611 5.312568 5.753641 5.592552 1.486293 5.928973 2.743401 4.934775 3.774536 5.361764 2.436197 6.386337 0.000000 1.879068 1.852566 1.869820 3.250163 1.876754 6.236902 6.256757 5.622375 6.485632 4.013731 4.695177 5.257427 5.773734 7.555532 7.529075 0.000000 2.802686 4.600697 5.105620 2.471826 3.254242 2.749807 4.516644 3.081251 4.007276 1.103626 2.168510 2.157294 3.490551 4.148406 5.857120 3.567063 0.000000 4.187435 5.649346 5.134628 3.092894 2.891445 3.929543 2.458491 4.513297 3.311647 2.185951 1.102365 3.522487 2.164690 5.355102 3.933127 4.178197 2.518909 0.000000 4.846268 6.720538 6.537314 3.866531 4.407369 2.623584 2.896459 4.057726 2.952079 2.152128 1.107967 2.849803 2.134993 3.982837 4.217448 5.387441 2.454026 1.781412 0.000000 7.286573 8.928648 9.816904 6.015538 7.653832 2.060981 6.075811 3.814380 4.423601 4.454634 4.722682 3.304435 4.891312 1.098455 6.742302 8.240782 4.714503 5.765689 4.176890 0.000000 7.388621 8.447414 9.645636 5.214459 7.150462 2.122517 5.492113 2.766416 3.383402 4.091746 4.478880 2.707252 4.232065 1.102275 5.934438 7.964054 4.704043 5.579254 4.336243 1.818589 0.000000 6.725482 7.939216 9.340644 5.306262 7.216679 2.134258 6.582271 2.702529 4.645279 4.147249 4.965414 2.721587 5.231293 1.102437 7.303329 7.603268 4.374517 5.993352 4.754439 1.817867 1.803091 0.000000 8.095137 8.376267 8.474676 5.044552 5.680133 5.781105 2.132421 5.685798 2.693960 5.018186 4.128599 5.341628 2.710976 6.492662 1.102398 7.492151 6.027529 4.341677 4.760501 6.996353 5.927298 7.319769 0.000000 8.540778 9.379257 9.276071 5.917948 6.591773 5.455570 2.133778 6.041826 2.765181 5.283695 4.128033 5.460830 2.747342 6.053076 1.102850 8.294097 6.208311 4.492542 4.339105 6.285959 5.534612 7.040973 1.798861 0.000000 8.444651 9.097931 8.579606 6.030461 6.105793 6.540448 2.060018 6.932810 3.805810 5.721044 4.454261 6.316070 3.311250 7.403454 1.098392 7.910471 6.562353 4.373837 4.866091 7.707195 6.997267 8.332984 1.817677 1.816668 0.000000 C7H9Cl3O4S2 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 0 318.56149999999997 AuxInfo=1/0/N:15,14,11,10,13,12,16,1,2,3,9,8,7,6,4,5/E:(8,9,10)/CRV:5.3,6.3,11.1,12.1/rA:25ClClClSSOOO1O1CCC3C3CCCHHHHHHHHH/rB:;;;s4;;;;;s4;s10;s6s8s10;s7s9s11;s6;s7;s1s2s3s5;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4608699 0.1724127 0.1463062 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= 9045 NPrTT= 42553 LenC2= 7309 LenP2D= 21428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.61D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 201 201 201 201 201 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2747.88062558385 -2745.44720565435 2.433419929500 -2747.35530836500 -1.908102710651 -2748.13789512027 -0.782586755264 -2748.09207552238 0.045819597893 -2748.16924897378 -0.077173451406 -2748.21593988580 -0.046690912019 -2748.21779200197 -0.001852116169 -2748.21838255976 -0.000590557795 -2748.21841149824 -0.000028938480 -2748.21841899463 -0.000007496390 -2748.21863325410 -0.000214259466 -2748.21863322377 0.000000030333 -2748.21863329152 -0.000000067754 -2748.21863368329 -0.000000391774 -2748.21863376406 -0.000000080770 -2748.21863376841 -0.000000004346 -2748.21863376853 -0.000000000122 -2748.21863376857 -0.000000000036 -2748.21863376862 -0.000000000049 -2748.21863376859 0.000000000031 -2748.21863377 21 2.739651722102e+03 -1.014066674442e+04 2.838422329015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340016. IVT= 164140 IEndB= 164140 NGot= 939524096 MDV= 654435701 LenX= 654435701 LenY= 654387736 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= 23871 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290183652. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.44D-14 1.28D-09 XBig12= 3.52D+02 6.01D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.44D-14 1.28D-09 XBig12= 1.03D+02 2.17D+00. 75 vectors produced by pass 2 Test12= 1.44D-14 1.28D-09 XBig12= 1.25D+00 1.81D-01. 75 vectors produced by pass 3 Test12= 1.44D-14 1.28D-09 XBig12= 2.37D-03 6.34D-03. 67 vectors produced by pass 4 Test12= 1.44D-14 1.28D-09 XBig12= 2.55D-06 1.52D-04. 16 vectors produced by pass 5 Test12= 1.44D-14 1.28D-09 XBig12= 4.87D-10 2.28D-06. 3 vectors produced by pass 6 Test12= 1.44D-14 1.28D-09 XBig12= 6.89D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.244 22.520 153.071 -2.440 -5.143 127.999 339.181 79.402 294.354 -30.077 -41.842 287.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.200S Sat Dec 2 09:46:30 2017 -100.73871 -100.73378 -100.73230 -88.14742 -88.13511 -18.82478 -18.82369 -18.77920 -18.77683 -10.09997 -10.05089 -10.04559 -9.97669 -9.96112 -9.96058 -9.94200 -9.21713 -9.21238 -9.21090 -7.74638 -7.73303 -7.04393 -7.03893 -7.03780 -7.02897 -7.02845 -7.02435 -7.02384 -7.02253 -7.02227 -5.77056 -5.76601 -5.75809 -5.75430 -5.75212 -5.74086 -1.02814 -1.02381 -0.95013 -0.94686 -0.86989 -0.78254 -0.77664 -0.77236 -0.72951 -0.69652 -0.67166 -0.65076 -0.60404 -0.55186 -0.53145 -0.50987 -0.48870 -0.45786 -0.44359 -0.44176 -0.43826 -0.43603 -0.43231 -0.42405 -0.42212 -0.41104 -0.39681 -0.38321 -0.37690 -0.36269 -0.34706 -0.33863 -0.32437 -0.32024 -0.31648 -0.31485 -0.30779 -0.30022 -0.29312 -0.28734 -0.27612 -0.27578 -0.26989 -0.25117 -0.24612 -0.24239 -0.23391 -0.12772 -0.11573 -0.06898 -0.05678 -0.05528 -0.05165 -0.02566 -0.02439 0.02927 0.03667 0.08338 0.08847 0.10036 0.11633 0.12382 0.14446 0.14970 0.15738 0.16306 0.16752 0.17176 0.18102 0.19221 0.20792 0.21371 0.22714 0.23453 0.24545 0.25935 0.27338 0.28249 0.28418 0.29481 0.30433 0.31224 0.31476 0.33211 0.34631 0.35466 0.36743 0.39484 0.40692 0.41806 0.42758 0.44132 0.46790 0.48017 0.49134 0.49244 0.50396 0.54104 0.54455 0.55493 0.57671 0.58602 0.60577 0.60920 0.62483 0.64015 0.64567 0.66121 0.66743 0.67941 0.70208 0.71976 0.72261 0.72756 0.73232 0.74583 0.76417 0.76858 0.79849 0.82206 0.82961 0.83547 0.85012 0.86869 0.90412 0.90950 0.92296 0.93179 0.95262 0.97188 0.98748 1.03628 1.03690 1.04037 1.06085 1.06197 1.08767 1.13003 1.16779 1.21340 1.26624 1.35245 1.63476 1.67163 1.71840 1.72650 5.06020 5.08838 5.11056 5.12966 5.16346 5.20628 5.83031 5.83106 5.84300 5.85842 5.87547 5.88191 5.88532 5.88858 5.91210 7.27610 7.33099 8.49966 8.66286 8.68228 22.33719 22.37884 22.43002 22.49291 22.49930 22.57641 22.62806 41.47847 41.50736 41.52864 41.53611 191.50398 191.55329 217.35282 217.53729 217.55955 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 Cl Cl Cl S S O O O O C C C C C C C H H H H H H H H H 0.096078 0.143844 0.124738 0.138164 0.204009 -0.267363 -0.261941 -0.216253 -0.233037 -0.578742 -0.474074 0.357169 0.288570 -0.501807 -0.504836 -0.672276 0.333969 0.280854 0.273380 0.233392 0.259009 0.246570 0.250346 0.241724 0.238513 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 Cl Cl Cl S S O O O O C C C C C C C 0.096078 0.143844 0.124738 0.138164 0.204009 -0.267363 -0.261941 -0.216253 -0.233037 -0.244773 0.080159 0.357169 0.288570 0.237163 0.225748 -0.672276 0.00000 -1.33834850e+00 4.88122601e-01 -1.14499798e+00 2.08243955e+02 2.25195019e+01 1.53071213e+02 -2.44036720e+00 -5.14286432e+00 1.27998884e+02 -3.1913 -0.0026 -0.0003 0.0012 3.3629 6.1689 17.6127 18.8918 27.6620 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 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 17.5715 18.8447 27.6368 41.1315 51.5615 72.4577 91.1487 97.8188 103.2640 110.0008 118.2650 134.0029 158.2533 174.0784 196.7180 216.5247 238.0740 256.0749 271.9896 286.1704 291.4584 307.7813 341.8145 362.2804 391.7357 418.6927 465.7420 544.9272 596.8353 640.2791 644.0817 659.3802 662.0354 698.2629 749.7174 799.4504 863.6325 921.4541 945.0739 991.7550 1062.4107 1113.0402 1113.9231 1137.6106 1150.6249 1151.7423 1153.7953 1190.3122 1231.4222 1270.7704 1360.8402 1420.6634 1423.5220 1433.0440 1452.9517 1453.3506 1462.9209 1463.0585 1616.9310 1644.1101 3004.6228 3008.7005 3010.4405 3051.2792 3085.8790 3112.6213 3117.6792 3155.4939 3156.0077 5.3430 9.6294 10.3697 9.5873 5.1243 7.5435 1.4169 2.0931 1.6537 3.0600 8.1352 10.5689 4.6190 5.1957 19.3977 15.0822 6.2989 4.9084 16.3787 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