Gaussian 09 GINC-KIMIK2031 CBGUSER 000104125 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.19829999999985 0 1 AuxInfo=1/0/N:14,12,17,11,13,7,15,10,9,8,16,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30SO1O1ONC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s8;s6s8;s6;s9s11;s4s7;s8;s9;s5s15;s14s16;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1282.inp" -scrdir="/scratch/" chk=000104125.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 000104125 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 2 3 6 7 13 30 16 28 29 10 11 13 18 19 9 10 14 12 15 20 12 21 22 23 24 17 25 16 26 17 27 1.4559 1.4566 1.7461 1.7786 1.4219 0.9724 1.4108 1.0113 1.0113 1.3951 1.3917 1.5163 1.0938 1.0949 1.4152 1.4045 1.4044 1.4044 1.4044 1.0882 1.3953 1.0864 1.088 1.0942 1.0943 1.3952 1.0879 1.3953 1.089 1.3915 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 6 13 16 16 28 1 1 10 1 1 1 13 13 18 9 9 10 8 8 12 6 6 8 6 6 12 9 9 11 4 4 4 7 7 23 8 8 17 9 9 16 5 5 15 14 14 16 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 30 28 29 29 10 11 11 13 18 19 18 19 19 10 14 14 12 15 15 8 20 20 12 21 21 11 22 22 7 23 24 23 24 24 17 25 25 16 26 26 15 17 17 16 27 27 119.7509 107.933 107.9026 108.9013 106.9372 104.3705 107.5223 120.0395 120.0279 119.9324 119.9964 119.9675 120.0361 111.7036 107.8747 106.6809 110.4577 110.5048 109.5034 119.2826 119.2769 121.4405 119.2684 119.2786 121.453 120.6824 120.0718 119.2442 120.0522 121.2433 118.7033 120.6781 120.5316 118.7902 110.4457 107.8312 108.3847 111.251 110.6847 108.1351 120.6764 120.5433 118.7803 120.6692 119.8246 119.5062 119.9595 119.988 120.0525 120.0464 119.2327 120.7209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 30 30 30 28 28 29 29 1 1 11 11 1 1 10 10 1 1 1 18 18 18 19 19 19 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 6 6 21 21 8 8 25 25 9 9 26 26 5 5 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 17 17 17 17 10 11 10 11 10 11 13 18 19 13 18 19 13 18 19 7 23 24 15 17 15 17 8 20 8 20 12 21 12 21 4 23 24 4 23 24 4 23 24 12 15 12 15 6 20 6 20 17 25 17 25 11 22 11 22 16 26 16 26 9 22 9 22 16 27 16 27 5 17 5 17 14 27 14 27 24.5393 -155.3931 156.0001 -23.9323 -90.0713 89.9963 65.3668 -173.0574 -55.4865 -64.6866 56.8892 174.46 179.9988 -58.4254 59.1455 -58.7022 179.5447 62.7074 -0.1093 179.9274 -179.9294 0.1073 -179.913 0.5329 0.0194 -179.5347 179.9304 -0.4625 -0.002 179.6051 -60.8435 58.8677 179.1202 179.0856 -61.2033 59.0493 57.7566 177.4677 -62.2798 0.0083 -179.9993 179.9792 -0.0284 -0.0224 179.5353 -179.9927 -0.435 0.0349 -179.988 -179.9949 -0.0178 0.0088 -179.9079 -179.9834 0.1 0.0014 -179.9821 179.9936 0.01 -0.0121 179.906 -179.6291 0.289 -0.0139 179.976 -179.9914 -0.0015 -179.9434 0.0199 0.0402 -179.9965 179.9496 -0.0402 -0.0137 179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7673 LenP2D= 24880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00556 0.01014 0.01548 0.01549 0.01768 0.01969 0.01985 0.01997 0.02002 0.02085 0.02089 0.02092 0.02094 0.02099 0.02132 0.02166 0.02176 0.02179 0.02282 0.02320 0.04296 0.04558 0.05940 0.06521 0.07069 0.07555 0.09031 0.10365 0.11766 0.13465 0.13965 0.15394 0.15907 0.15983 0.15996 0.16000 0.16001 0.16003 0.16026 0.16473 0.16898 0.20906 0.21719 0.22296 0.22609 0.23479 0.23718 0.24321 0.24759 0.24949 0.25011 0.26594 0.29815 0.30022 0.34174 0.34287 0.34392 0.34490 0.34933 0.35038 0.35043 0.35077 0.35171 0.35292 0.38721 0.41311 0.41941 0.43446 0.43588 0.44018 0.44301 0.45408 0.45622 0.45742 0.45756 0.45764 0.46137 0.46471 0.46643 0.48730 0.52158 0.56804 0.62268 RFO step: Lambda=-1.66826505D-08. 1 2 0.00070295 0.00000041 0.00000028 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 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.13315 3.09264 3.55127 3.69164 2.75104 1.89878 2.62829 1.92014 1.91977 2.62683 2.68691 2.90121 2.08268 2.08131 2.74714 2.69999 2.71152 2.71978 2.69351 2.07164 2.63684 2.06880 2.07104 2.10046 2.08825 2.62550 2.07108 2.66489 2.07319 2.72844 2.07245 2.11152 1.87521 1.83053 1.89493 1.87046 1.86781 1.85957 2.11152 2.11025 2.06133 2.06490 2.05491 2.16235 1.88364 1.80260 1.83274 2.00407 1.95775 1.96551 2.08779 2.06852 2.12687 2.07301 2.08521 2.12489 2.06713 2.10541 2.11025 2.05904 2.09392 2.12975 2.11661 2.07674 2.08980 1.95517 1.96027 1.85271 1.92042 1.88727 1.88398 2.11373 2.07650 2.09295 2.11284 2.07788 2.09246 2.12460 2.07982 2.07877 2.10729 2.09785 2.07804 0.37633 -2.71847 2.68777 -0.40702 -1.58177 1.60662 0.74410 2.87320 -1.34723 -1.52063 0.60846 2.67121 2.73261 -1.42147 0.64128 1.06567 -1.10610 3.12198 0.00588 -3.13487 3.13313 -0.00761 -3.12080 -0.00941 -0.02910 3.08229 3.12187 0.01280 0.02991 -3.07916 -1.25731 0.93646 2.99028 3.02640 -1.06302 0.99081 0.75323 2.94700 -1.28236 0.01465 -3.14028 -3.12402 0.00424 0.00595 -3.10535 -3.13866 0.03322 -0.00401 3.13607 3.14058 -0.00252 -0.01394 3.11855 3.14131 -0.00939 -0.00166 -3.13945 3.12618 -0.01160 -0.00725 -3.13967 3.10112 -0.03130 0.00114 3.14135 -3.13893 0.00128 3.14120 -0.00124 -0.00423 3.13652 -3.14088 0.00208 0.00154 -3.13868 0.00001 -0.00005 0.00000 0.00001 0.00003 0.00002 0.00000 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0.00006 -0.00005 0.00002 -0.00007 0.00000 0.00003 -0.00007 0.00002 -0.00008 0.00003 0.00000 0.00003 0.00000 0.00001 0.00011 -0.00009 0.00001 0.00007 0.00007 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 3.13322 3.09247 3.55117 3.69189 2.75115 1.89882 2.62827 1.92014 1.91978 2.62683 2.68694 2.90110 2.08267 2.08132 2.74715 2.69996 2.71152 2.71978 2.69348 2.07163 2.63682 2.06879 2.07104 2.10043 2.08825 2.62549 2.07108 2.66489 2.07319 2.72845 2.07245 2.11151 1.87511 1.83040 1.89501 1.87050 1.86796 1.85934 2.11154 2.11026 2.06131 2.06490 2.05493 2.16233 1.88362 1.80259 1.83269 2.00422 1.95762 1.96557 2.08780 2.06850 2.12688 2.07300 2.08522 2.12489 2.06714 2.10536 2.11028 2.05905 2.09391 2.12974 2.11661 2.07672 2.08982 1.95510 1.96018 1.85268 1.92058 1.88732 1.88398 2.11374 2.07649 2.09296 2.11285 2.07789 2.09244 2.12461 2.07982 2.07876 2.10729 2.09788 2.07802 0.37592 -2.71889 2.68733 -0.40748 -1.58205 1.60633 0.74320 2.87245 -1.34795 -1.52147 0.60778 2.67057 2.73160 -1.42233 0.64046 1.06601 -1.10583 3.12233 0.00590 -3.13486 3.13316 -0.00760 -3.12065 -0.00941 -0.02895 3.08229 3.12178 0.01280 0.02981 -3.07916 -1.25762 0.93608 2.99002 3.02604 -1.06345 0.99049 0.75277 2.94647 -1.28278 0.01467 -3.14025 -3.12402 0.00425 0.00585 -3.10531 -3.13875 0.03328 -0.00406 3.13610 3.14050 -0.00252 -0.01391 3.11848 3.14133 -0.00947 -0.00164 -3.13945 3.12622 -0.01160 -0.00724 -3.13955 3.10102 -0.03129 0.00121 3.14142 -3.13894 0.00128 3.14117 -0.00126 -0.00423 3.13653 -3.14089 0.00206 0.00151 -3.13872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.003388 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.999236e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 2 3 6 7 13 30 16 28 29 10 11 13 18 19 9 10 14 12 15 20 12 21 22 23 24 17 25 16 26 17 27 1.658 1.6366 1.8793 1.9535 1.4558 1.0048 1.3908 1.0161 1.0159 1.3901 1.4219 1.5353 1.1021 1.1014 1.4537 1.4288 1.4349 1.4392 1.4253 1.0963 1.3954 1.0948 1.0959 1.1115 1.1051 1.3894 1.096 1.4102 1.0971 1.4438 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 6 13 16 16 28 1 1 10 1 1 1 13 13 18 9 9 10 8 8 12 6 6 8 6 6 12 9 9 11 4 4 4 7 7 23 8 8 17 9 9 16 5 5 15 14 14 16 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 30 28 29 29 10 11 11 13 18 19 18 19 19 10 14 14 12 15 15 8 20 20 12 21 21 11 22 22 7 23 24 23 24 24 17 25 25 16 26 26 15 17 17 16 27 27 120.9813 107.4416 104.8818 108.5717 107.1696 107.0177 106.5457 120.9812 120.9082 118.1056 118.3103 117.7374 123.8934 107.9245 103.2815 105.0082 114.825 112.1709 112.6154 119.6216 118.5176 121.8606 118.7746 119.4735 121.7473 118.4377 120.631 120.9083 117.9743 119.9729 122.0255 121.2727 118.9885 119.7368 112.0232 112.3154 106.1527 110.0319 108.1325 107.9442 121.1079 118.9749 119.9171 121.0568 119.0538 119.889 121.7306 119.1646 119.1047 120.7389 120.1982 119.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 30 30 30 28 28 29 29 1 1 11 11 1 1 10 10 1 1 1 18 18 18 19 19 19 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 6 6 21 21 8 8 25 25 9 9 26 26 5 5 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 16 16 16 16 17 17 17 10 11 10 11 10 11 13 18 19 13 18 19 13 18 19 7 23 24 15 17 15 17 8 20 8 20 12 21 12 21 4 23 24 4 23 24 4 23 24 12 15 12 15 6 20 6 20 17 25 17 25 11 22 11 22 16 26 16 26 9 22 9 22 16 27 16 27 5 17 5 17 14 27 14 21.5619 -155.7568 153.9981 -23.3207 -90.6287 92.0525 42.634 164.6223 -77.1908 -87.1259 34.8623 153.0492 156.5672 -81.4445 36.7424 61.0585 -63.3746 178.8765 0.3368 -179.6147 179.5154 -0.4361 -178.8084 -0.539 -1.6675 176.602 178.87 0.7333 1.7138 -176.4229 -72.0385 53.6549 171.3305 173.4 -60.9066 56.769 43.157 168.8504 -73.474 0.8393 -179.9247 -178.9931 0.2429 0.3411 -177.9233 -179.8323 1.9033 -0.2296 179.6838 179.9419 -0.1446 -0.7985 178.6798 179.9837 -0.5381 -0.0954 -179.8774 179.1171 -0.6649 -0.4153 -179.8897 177.6808 -1.7936 0.0653 179.986 -179.8474 0.0733 179.9775 -0.071 -0.2423 179.7092 -179.959 0.1194 0.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:14,12,17,11,13,7,15,10,9,8,16,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30SO1O1ONC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s8;s6s8;s6;s9s11;s4s7;s8;s9;s5s15;s14s16;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455925 0.000000 1.456582 2.519134 0.000000 3.081103 2.821972 3.696051 0.000000 8.159594 8.534449 8.909888 10.673409 0.000000 1.746139 2.595045 2.611215 4.620112 6.438549 0.000000 1.778550 2.622011 2.606584 2.413981 8.769197 2.784565 0.000000 4.038278 4.334504 5.014283 6.508353 4.219278 2.432797 4.783267 0.000000 4.554899 5.191264 5.211646 7.294843 3.719850 2.808761 5.286081 1.415191 0.000000 2.726013 2.949029 3.860173 5.141613 5.623654 1.395116 3.571679 1.404455 2.433017 0.000000 2.722773 3.841712 2.966784 5.658631 6.128211 1.391689 3.568157 2.808386 2.432830 2.413884 0.000000 4.022164 4.977703 4.344649 6.915740 4.879788 2.414216 4.767903 2.432790 1.404396 2.788747 1.395273 0.000000 2.730734 3.169147 3.144070 1.421936 10.269400 4.159257 1.516279 6.224813 6.777726 4.939724 4.936423 6.210204 0.000000 5.173399 5.181383 6.270248 7.323297 3.703616 3.723822 5.828788 1.404411 2.432908 2.450011 4.212728 3.712067 7.211375 0.000000 5.959264 6.552045 6.579725 8.661758 2.429653 4.213135 6.629820 2.432959 1.404445 3.712284 3.724019 2.450139 8.134744 2.788843 0.000000 6.768138 7.127618 7.568889 9.275150 1.410821 5.060691 7.407532 2.808457 2.432753 4.212843 4.865523 3.723926 8.898805 2.413942 1.395260 0.000000 6.437601 6.540552 7.436688 8.680605 2.426779 4.865501 7.063417 2.432759 2.808509 3.723861 5.060530 4.212833 8.492242 1.395199 2.414068 1.391528 0.000000 2.356682 3.525559 2.808048 3.360582 8.619450 2.931118 1.093830 4.901431 5.126741 3.888290 3.288228 4.423834 2.157532 6.051654 6.409211 7.315771 7.162200 0.000000 2.340923 2.797559 3.505260 2.666867 8.358912 2.919449 1.094883 4.425319 5.121287 3.276245 3.880219 4.881176 2.158917 5.279212 6.400483 7.006479 6.523494 1.787432 0.000000 2.870652 2.579345 4.193116 4.721612 6.235891 2.156829 3.613990 2.156356 3.417138 1.088178 3.400167 3.876905 4.803011 2.680204 4.585997 4.845202 4.070219 4.191839 3.132751 0.000000 2.887052 4.197385 2.615267 5.700841 7.017735 2.164581 3.628415 3.894567 3.406533 3.406756 1.086386 2.140800 4.819285 5.298803 4.588657 5.821653 6.115181 3.164744 4.202522 4.309035 0.000000 4.865854 5.928773 4.946274 7.757400 5.021526 3.391481 5.539611 3.425430 2.169942 3.876585 2.143090 1.088029 6.934858 4.598637 2.702592 4.092248 4.863551 5.036426 5.747539 4.964727 2.441039 0.000000 2.938711 3.530334 2.811152 2.042549 10.779602 4.481886 2.167727 6.753384 7.163002 5.471682 5.068718 6.416445 1.094189 7.850554 8.536202 9.414450 9.111845 2.520168 3.074839 5.455330 4.734143 7.036575 0.000000 3.703829 4.164882 4.130211 2.049641 10.763802 4.944032 2.160763 6.855681 7.382959 5.651427 5.641418 6.836099 1.094336 7.788444 8.686705 9.426983 9.026815 2.498212 2.520014 5.508697 5.511113 7.515882 1.772069 0.000000 5.274242 5.002837 6.502351 7.058979 4.567746 4.092081 5.879360 2.170014 3.425520 2.702536 4.863414 4.598602 7.143138 1.087950 3.876602 3.391082 2.142851 6.274712 5.216007 2.473353 5.937459 5.557211 7.863607 7.710132 0.000000 6.577181 7.316720 7.014083 9.367188 2.650428 4.854470 7.224255 3.421825 2.163290 4.592626 4.080765 2.690828 8.721967 3.877840 1.089032 2.151623 3.397228 6.867130 7.099377 5.541883 4.757329 2.484505 9.035306 9.252455 4.965529 0.000000 7.319615 7.280164 8.386123 9.379118 2.667569 5.826543 7.905738 3.410878 3.895556 4.594514 6.118029 5.299820 9.291298 2.147048 3.404193 2.159574 1.087113 8.069412 7.279251 4.753857 7.181829 5.936942 9.968933 9.797718 2.449899 4.300245 0.000000 8.580281 9.085108 9.203311 11.204911 1.011292 6.835952 9.186114 4.805849 4.033464 6.189587 6.325780 4.985716 10.698969 4.516364 2.635019 2.107506 3.339895 8.931783 8.859173 6.911780 7.111340 4.905171 11.142059 11.184503 5.453894 2.421220 3.674660 0.000000 8.826952 9.078639 9.664628 11.214918 1.011309 7.143010 9.417170 4.805881 4.534530 6.194465 6.966308 5.777312 10.898074 4.021267 3.343054 2.107401 2.633134 9.337126 8.923614 6.673160 7.900623 5.993519 11.467422 11.377654 4.709199 3.657887 2.441605 1.751026 0.000000 3.365641 2.951393 4.278268 0.972352 10.358867 4.664581 2.558657 6.258649 7.165561 4.941238 5.807728 6.957418 1.949339 6.927814 8.484623 8.975412 8.281646 3.553466 2.388538 4.387687 6.008292 7.861489 2.842148 2.301755 6.568414 9.257780 8.905282 10.948731 10.834871 0.000000 1.2995172 0.1911422 0.1783844 -9.96487 -9.95606 -9.93078 -9.92812 -9.92510 -9.92497 -9.92188 -9.92015 -9.91989 -9.91809 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2.594904 3.107618 5.253211 5.284603 7.597424 0.000000 3.816985 4.146946 4.463609 2.058045 11.065274 5.200099 2.152702 7.059923 7.696245 5.795923 6.005646 7.204562 1.105052 7.966976 9.030294 9.731804 9.231086 2.537021 2.607658 5.551642 5.909353 7.961606 1.792610 0.000000 5.394626 5.098335 6.754813 6.574818 4.599154 4.111145 6.153184 2.187148 3.474913 2.731877 4.942286 4.672347 7.071252 1.095971 3.936116 3.456883 2.156462 6.830208 5.456796 2.536689 6.013730 5.626625 7.735873 7.800413 0.000000 6.723493 7.571699 7.205644 9.332933 2.698352 4.872607 7.549780 3.477917 2.180362 4.668298 4.118534 2.728329 9.013519 3.937228 1.097084 2.175816 3.459367 7.491781 7.138171 5.638290 4.844082 2.498469 9.457598 9.636688 5.033191 0.000000 7.477517 7.437214 8.654052 8.959509 2.666656 5.862181 8.226459 3.454201 3.944699 4.660338 6.206463 5.383577 9.322953 2.160060 3.447935 2.196758 1.096695 8.719870 7.485439 4.853580 7.287607 6.005620 9.999179 9.988223 2.487596 4.358786 0.000000 8.770138 9.338665 9.461237 11.046860 1.016095 6.892988 9.552142 4.877009 4.092656 6.287041 6.424661 5.086815 10.952006 4.556286 2.675755 2.102803 3.375829 9.637219 8.969345 7.029759 7.259651 4.992467 11.505991 11.560567 5.506027 2.495488 3.681210 0.000000 8.979135 9.262399 9.903755 10.889495 1.015901 7.164835 9.741754 4.843189 4.567594 6.254860 7.037084 5.849855 11.022489 4.027839 3.366692 2.101909 2.645064 10.011635 9.051440 6.760789 8.008361 6.051786 11.654475 11.647255 4.734639 3.710511 2.429647 1.742725 0.000000 2.809615 1.901760 3.989423 1.004792 9.945534 4.192252 2.645366 5.735406 6.742298 4.346431 5.453001 6.588718 1.990491 6.416216 8.094827 8.568949 7.796892 3.686225 2.860774 3.695221 5.694596 7.563070 2.404197 2.880717 6.008233 8.902613 8.440369 10.592670 10.406928 0.000000 1.0742037 0.1876096 0.1713007 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7617 LenP2D= 24459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1141.73756102021 -1141.91862634486 -0.181065324644 -1142.12089002773 -0.202263682875 -1140.95194126386 1.168948763875 -1142.20307160219 -1.251130338330 -1142.28869449206 -0.085622889870 -1142.30251367831 -0.013819186254 -1142.30412181236 -0.001608134048 -1142.30428399185 -0.000162179490 -1142.30430762083 -0.000023628980 -1142.30434529319 -0.000037672363 -1142.30434448412 0.000000809068 -1142.30434568488 -0.000001200759 -1142.30434574696 -0.000000062076 -1142.30434579712 -0.000000050159 -1142.30434579943 -0.000000002316 -1142.30434579955 -0.000000000122 -1142.30434579957 -0.000000000011 -1142.30434579959 -0.000000000028 -1142.30434580 19 1.139873606456e+03 -5.320028271704e+03 1.719526121898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24883757e+00 -3.38457283e-01 2.41290440e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054416094 -0.008126940 0.085085544 0.020818756 -0.149670037 -0.097944895 0.069311508 0.159284227 -0.053559155 0.021875897 -0.007181991 -0.017743840 0.016824419 -0.004328568 -0.002201435 -0.049037859 -0.014267973 0.007939106 0.011174357 -0.005065574 0.052216374 0.012523854 -0.007418713 -0.003216576 -0.014546648 0.010070761 0.002807191 0.017878198 -0.003671822 -0.000857622 -0.013067094 0.025665459 0.007169038 0.019552273 0.013494065 -0.000448020 0.001844791 0.008029106 0.005077994 -0.020590286 -0.014593763 0.000403695 -0.007550698 0.006413470 0.001911701 -0.038404513 0.029028960 0.008337603 0.021596230 -0.031704148 -0.006868075 -0.003806763 0.004684049 0.003122682 -0.004118784 -0.004103495 0.003605355 0.003543858 -0.004571208 -0.003162295 0.006410293 0.003409019 -0.002118074 -0.003493176 0.003873489 0.000842875 0.002310553 0.003413950 -0.004321156 -0.001028623 0.006270775 0.014132575 0.003712315 -0.003989579 -0.001279994 -0.001203715 0.005023368 0.000772568 -0.004624947 -0.004204780 -0.000171112 -0.003331520 0.002301969 0.000592979 -0.004093007 -0.001468924 0.000117470 -0.006063576 -0.016595152 -0.000242498 0.159284227 0.031700395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.39909973358 -1142.39910891563 -0.000009182048 -1142.39910572648 0.000003189140 -1142.39910922420 -0.000003497716 -1142.39910939162 -0.000000167416 -1142.39910939235 -0.000000000739 -1142.39910939676 -0.000000004401 -1142.39910939685 -0.000000000095 -1142.39910939687 -0.000000000021 -1142.39910940 9 1.137749391847e+03 -5.229045260383e+03 1.675455346994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.284568 -18.757347 -18.756593 -18.740628 -14.031989 -9.975727 -9.957432 -9.954932 -9.952861 -9.938163 -9.935296 -9.934533 -9.932067 -9.927683 -9.927036 -9.925574 -9.915525 -7.877010 -5.896904 -5.895029 -5.893889 -0.958800 -0.914262 -0.866901 -0.865286 -0.813434 -0.765008 -0.729184 -0.720109 -0.693184 -0.676286 -0.633762 -0.593231 -0.579839 -0.563342 -0.554635 -0.506475 -0.496997 -0.486159 -0.465009 -0.455167 -0.438057 -0.425737 -0.421061 -0.418548 -0.409725 -0.393925 -0.389782 -0.380704 -0.376435 -0.369343 -0.366474 -0.355424 -0.340370 -0.337748 -0.313415 -0.285367 -0.280148 -0.271194 -0.245245 -0.234082 -0.232138 -0.225774 -0.223709 -0.209954 -0.192368 -0.089972 -0.071779 -0.064816 -0.028424 -0.016403 -0.004128 0.005495 0.038262 0.041486 0.080305 0.082312 0.086067 0.093168 0.104001 0.108042 0.109366 0.115962 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0.55230 0.92589 0.93057 0.75455 0.11382 0.14835 0.23776 1.17425 0.81408 0.73792 0.57162 0.90683 0.91166 0.83365 0.20380 0.19224 0.27540 1.17444 0.81408 0.76962 0.31215 0.83328 0.94801 0.77319 -0.06538 -0.26362 0.17077 1.17434 0.81410 0.74709 0.55686 0.92994 0.90121 0.79476 0.16561 0.09228 0.25462 0.50313 0.23337 0.50305 0.22001 0.50643 0.19687 0.50777 0.20627 0.51464 0.23863 0.50877 0.26483 0.51166 0.25595 0.51482 0.23890 0.51435 0.25025 0.51431 0.25980 0.49414 0.19194 0.49433 0.19134 0.46300 0.16721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.871640 -0.578334 -0.542531 -0.442026 -0.695014 -0.076642 -0.551975 0.388328 0.441284 -0.432467 -0.278685 -0.415773 -0.297190 -0.406058 -0.621447 0.533445 -0.430799 0.263503 0.276945 0.296698 0.285959 0.246726 0.226407 0.232395 0.246275 0.235396 0.225889 0.313924 0.314333 0.369792 0.00000 -3.65211273e+00 3.74529128e-01 1.53597457e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2827 0.9520 3.9041 10.1152 -89.6672 -107.6303 -114.4288 8.4191 9.9835 7.2407 14.2416 -3.7215 -10.5200 8.4191 9.9835 7.2407 -381.2831 0.4161 -4.5733 -104.6739 31.3213 46.6851 -11.4114 0.7736 -5.9250 16.2557 -5397.4492 -995.5916 -396.8220 311.3893 -51.7087 53.6115 73.3152 -21.1336 14.2690 -1376.9728 -1233.1459 -265.8987 134.2429 -46.2601 6.0303 0 -1142.3991094 8.172E-9 1.497E-5 10.5882524,-2.766876,-7.8213764,6.2593596,7.4224514,5.3832931 C01[X(C12H13N1O3S1)] -3.6521127 0.3745291 1.5359746 @ -0.000005375 0.000073638 -0.000010331 0.000005811 -0.000016593 -0.000000238 -0.000011230 -0.000047987 0.000010413 0.000020507 -0.000043210 0.000022800 0.000010733 -0.000001177 -0.000003219 -0.000000952 -0.000017007 -0.000015336 0.000029911 -0.000003096 0.000007699 0.000014548 0.000001144 -0.000004123 -0.000014992 -0.000001108 -0.000002467 -0.000005310 -0.000003816 0.000007828 -0.000006931 0.000004866 0.000006930 0.000008758 0.000000783 -0.000001190 -0.000028252 0.000060183 0.000007354 -0.000011476 0.000003096 -0.000000786 0.000013211 -0.000005223 -0.000004885 -0.000010727 0.000011898 0.000000853 0.000014243 -0.000011706 -0.000000102 -0.000002444 -0.000000353 0.000000075 0.000002883 -0.000003330 -0.000003675 0.000002778 0.000003748 0.000002446 0.000000635 -0.000002913 -0.000006483 -0.000003446 -0.000000711 -0.000009361 0.000000919 -0.000013683 0.000002330 0.000003296 0.000000179 0.000002773 0.000002008 -0.000000106 0.000004633 -0.000001052 -0.000000286 -0.000005244 -0.000002358 0.000002427 0.000004837 -0.000003614 -0.000000803 -0.000004041 -0.000002442 0.000001307 -0.000000094 -0.000019640 0.000009840 -0.000009393 238.19829999999985 AuxInfo=1/0/N:14,12,17,11,13,7,15,10,9,8,16,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30SO1O1ONC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s8;s6s8;s6;s9s11;s4s7;s8;s9;s5s15;s14s16;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000104125 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:14,12,17,11,13,7,15,10,9,8,16,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30SO1O1ONC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s8;s6s8;s6;s9s11;s4s7;s8;s9;s5s15;s14s16;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20839.inp" -scrdir="/scratch/" chk=000104125-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104125 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000098 0.000032 0.052602 0.018416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.588616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.4413999329 204 472 204 66 66 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:14,12,17,11,13,7,15,10,9,8,16,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30SO1O1ONC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s8;s6s8;s6;s9s11;s4s7;s8;s9;s5s15;s14s16;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657992 0.000000 1.636557 2.867184 0.000000 3.305175 2.790666 4.405159 0.000000 8.314010 8.739502 9.143474 10.418790 0.000000 1.879251 2.854528 2.858137 4.689428 6.460602 0.000000 1.953533 2.868608 2.895197 2.480424 9.097917 3.081680 0.000000 4.152547 4.504969 5.238682 6.265802 4.259045 2.421819 5.073856 0.000000 4.688482 5.424361 5.419362 7.214175 3.749154 2.809568 5.601682 1.453724 0.000000 2.818081 3.100476 4.083977 4.914717 5.687788 1.390061 3.835457 1.428771 2.491572 0.000000 2.835573 4.116437 3.127631 5.863150 6.195475 1.421854 3.864031 2.864573 2.470516 2.481590 0.000000 4.134290 5.231535 4.499080 7.008924 4.948881 2.414530 5.066501 2.489782 1.439243 2.852847 1.395353 0.000000 2.831850 3.064371 3.579489 1.455789 10.437720 4.363073 1.535255 6.308078 6.995910 4.970142 5.274099 6.521146 0.000000 5.318413 5.338392 6.532836 6.960354 3.717583 3.751052 6.139403 1.434875 2.482727 2.502912 4.298885 3.792014 7.243414 0.000000 6.113731 6.796115 6.799793 8.556267 2.446656 4.234762 6.963879 2.486746 1.425342 3.788335 3.777754 2.502364 8.372671 2.840150 0.000000 6.937066 7.354721 7.817969 9.054825 1.390829 5.095634 7.752104 2.868690 2.468635 4.297315 4.939115 3.792491 9.074378 2.462838 1.410201 0.000000 6.577304 6.698531 7.682850 8.314747 2.444634 4.881088 7.372021 2.459495 2.848095 3.771553 5.133798 4.286918 8.549076 1.389355 2.460496 1.443827 0.000000 2.453605 3.736693 2.842240 3.460500 9.290233 3.377226 1.102107 5.472703 5.727625 4.372631 3.754173 4.961558 2.234373 6.661506 7.051742 7.986720 7.797023 0.000000 2.478645 3.169124 3.735056 2.662196 8.464520 3.012333 1.101384 4.554808 5.191607 3.432190 3.897123 4.890468 2.201420 5.481701 6.480829 7.142170 6.686975 1.833367 0.000000 2.927562 2.628052 4.396023 4.335230 6.325767 2.164928 3.842490 2.202794 3.493396 1.096264 3.467192 3.948208 4.696995 2.763548 4.684636 4.960085 4.146833 4.611462 3.389173 0.000000 2.931978 4.424200 2.660243 6.038895 7.125866 2.185287 3.871337 3.957985 3.474362 3.456049 1.094759 2.183036 5.224122 5.392399 4.681452 5.926433 6.208657 3.508171 4.162166 4.345130 0.000000 4.995378 6.206047 5.093608 7.944652 5.075962 3.415142 5.855330 3.480622 2.191208 3.948718 2.159899 1.095949 7.333824 4.669688 2.732155 4.137114 4.926879 5.580942 5.744036 5.043896 2.519789 0.000000 2.929348 3.173791 3.194519 2.140937 11.029383 4.701496 2.182097 6.851459 7.458854 5.475507 5.505910 6.844338 1.111515 7.871149 8.869443 9.653950 9.185652 2.594903 3.107618 5.253210 5.284604 7.597424 0.000000 3.816984 4.146946 4.463609 2.058045 11.065274 5.200099 2.152702 7.059922 7.696245 5.795923 6.005645 7.204561 1.105051 7.966975 9.030293 9.731804 9.231086 2.537021 2.607658 5.551642 5.909353 7.961606 1.792610 0.000000 5.394625 5.098335 6.754813 6.574817 4.599154 4.111145 6.153183 2.187148 3.474913 2.731877 4.942286 4.672346 7.071253 1.095970 3.936116 3.456884 2.156463 6.830208 5.456796 2.536689 6.013730 5.626625 7.735873 7.800412 0.000000 6.723493 7.571700 7.205644 9.332933 2.698352 4.872608 7.549780 3.477918 2.180362 4.668298 4.118534 2.728330 9.013519 3.937229 1.097084 2.175817 3.459368 7.491782 7.138171 5.638291 4.844082 2.498470 9.457599 9.636688 5.033192 0.000000 7.477517 7.437214 8.654052 8.959509 2.666655 5.862181 8.226458 3.454202 3.944699 4.660338 6.206463 5.383577 9.322954 2.160060 3.447935 2.196758 1.096694 8.719871 7.485440 4.853581 7.287607 6.005620 9.999179 9.988223 2.487596 4.358786 0.000000 8.770138 9.338666 9.461238 11.046860 1.016095 6.892989 9.552141 4.877010 4.092656 6.287041 6.424662 5.086816 10.952007 4.556287 2.675755 2.102803 3.375829 9.637219 8.969346 7.029760 7.259651 4.992468 11.505991 11.560567 5.506027 2.495488 3.681210 0.000000 8.979135 9.262399 9.903755 10.889494 1.015901 7.164835 9.741754 4.843189 4.567594 6.254860 7.037084 5.849855 11.022489 4.027839 3.366692 2.101908 2.645063 10.011635 9.051440 6.760789 8.008360 6.051787 11.654475 11.647254 4.734639 3.710511 2.429647 1.742725 0.000000 2.809615 1.901760 3.989423 1.004791 9.945535 4.192253 2.645366 5.735406 6.742298 4.346431 5.453001 6.588718 1.990492 6.416216 8.094827 8.568949 7.796893 3.686224 2.860774 3.695221 5.694597 7.563070 2.404197 2.880717 6.008233 8.902613 8.440369 10.592670 10.406928 0.000000 C12H13NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:14,12,17,11,13,7,15,10,9,8,16,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:30SO1O1ONC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s8;s6s8;s6;s9s11;s4s7;s8;s9;s5s15;s14s16;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0742037 0.1876096 0.1713007 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= 8778 NPrTT= 44351 LenC2= 7617 LenP2D= 24459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1141.80604112777 -1141.33108608399 0.474955043779 -1142.04286060090 -0.711774516903 -1141.93500686485 0.107853736051 -1142.28221999160 -0.347213126751 -1142.35905357007 -0.076833578474 -1142.39306400782 -0.034010437751 -1142.39854728171 -0.005483273883 -1142.39899232764 -0.000445045938 -1142.39910757160 -0.000115243953 -1142.39912054493 -0.000012973329 -1142.39910994193 0.000010602996 -1142.39910953710 0.000000404827 -1142.39911022302 -0.000000685915 -1142.39911026153 -0.000000038512 -1142.39911029684 -0.000000035312 -1142.39911030185 -0.000000005011 -1142.39911030220 -0.000000000343 -1142.39911030227 -0.000000000071 -1142.39911030226 0.000000000006 -1142.39911030 20 1.137749441763e+03 -5.229045286421e+03 1.675455334423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940979. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 8.52D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 2.08D+02 4.02D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 1.09D+00 1.66D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 5.91D-04 3.86D-03. 72 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 1.22D-07 3.13D-05. 12 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 1.40D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 3.23D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.292 17.442 169.629 -2.847 10.865 97.404 567.993 64.236 421.899 -23.016 40.212 183.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1646.900S 2017-07-29T00:22:32.000+02:00 -88.28457 -18.75734 -18.75659 -18.74062 -14.03199 -9.97573 -9.95743 -9.95493 -9.95287 -9.93816 -9.93529 -9.93453 -9.93207 -9.92768 -9.92703 -9.92557 -9.91552 -7.87701 -5.89691 -5.89503 -5.89389 -0.95880 -0.91426 -0.86690 -0.86529 -0.81343 -0.76501 -0.72919 -0.72011 -0.69318 -0.67629 -0.63376 -0.59323 -0.57984 -0.56334 -0.55463 -0.50647 -0.49700 -0.48616 -0.46501 -0.45517 -0.43806 -0.42574 -0.42106 -0.41855 -0.40973 -0.39393 -0.38978 -0.38070 -0.37643 -0.36934 -0.36647 -0.35542 -0.34037 -0.33775 -0.31342 -0.28537 -0.28015 -0.27119 -0.24524 -0.23408 -0.23214 -0.22577 -0.22371 -0.20995 -0.19237 -0.08997 -0.07178 -0.06482 -0.02842 -0.01641 -0.00413 0.00549 0.03826 0.04149 0.08031 0.08231 0.08607 0.09317 0.10400 0.10804 0.10936 0.11596 0.13691 0.14132 0.14915 0.15884 0.16857 0.16918 0.17880 0.18795 0.20700 0.21211 0.21771 0.22370 0.23664 0.24490 0.26096 0.26693 0.27143 0.28152 0.28842 0.29690 0.30385 0.30884 0.31492 0.31904 0.33183 0.33849 0.34142 0.35056 0.36102 0.36175 0.36387 0.37280 0.37808 0.38254 0.38981 0.40293 0.40699 0.41102 0.41332 0.42079 0.42849 0.45642 0.47493 0.48913 0.50627 0.51655 0.51969 0.53451 0.54922 0.56524 0.58591 0.59298 0.62196 0.62332 0.64523 0.64987 0.65561 0.67073 0.70894 0.72426 0.72739 0.73878 0.75014 0.77188 0.78159 0.80086 0.81731 0.82663 0.84153 0.86874 0.89002 0.89291 0.89715 0.92858 0.93480 0.94922 0.95750 0.96830 0.98578 1.00768 1.03452 1.03752 1.04704 1.07010 1.09014 1.09829 1.11329 1.13428 1.15291 1.18744 1.21934 1.23618 1.30947 1.34808 1.37574 1.39100 1.42587 1.44747 1.51439 1.66137 5.07861 5.15277 5.18130 7.40273 22.24092 22.44690 22.46271 22.53858 22.56453 22.56971 22.58722 22.66180 22.69892 22.72920 22.74520 22.77329 31.47051 41.42316 41.45030 41.50882 191.65046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.871538 -0.578314 -0.542530 -0.442043 -0.694976 -0.076515 -0.552015 0.388332 0.441227 -0.432462 -0.278733 -0.415746 -0.297087 -0.406040 -0.621418 0.533385 -0.430784 0.263518 0.276952 0.296682 0.285951 0.246725 0.226384 0.232380 0.246278 0.235391 0.225882 0.313921 0.314329 0.369787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N C C C C C C C C C C C C 0.871538 -0.578314 -0.542530 -0.072256 -0.066726 -0.076515 -0.011545 0.388332 0.441227 -0.135780 0.007218 -0.169021 0.161677 -0.159762 -0.386027 0.533385 -0.204902 0.00000 -3.62348411e+00 2.41047152e-01 1.62773195e+00 3.07291597e+02 1.74418975e+01 1.69628655e+02 -2.84654348e+00 1.08645821e+01 9.74044866e+01 -11.7117 -2.7234 0.0008 0.0010 0.0020 5.9033 21.5605 30.7800 48.9922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4162 30.7535 48.8580 99.4245 108.7424 173.1176 184.1817 192.8852 203.3404 217.9664 255.5164 259.8066 316.3079 343.4006 366.6180 388.9028 395.0858 403.5052 429.2268 439.7941 468.2318 473.7406 506.6162 516.5845 535.2687 570.9235 636.3948 663.5274 669.0902 729.0264 762.6443 775.2008 784.8680 815.3556 820.5622 834.8451 885.1465 889.1814 890.8778 913.0405 919.8194 947.0490 967.7872 974.9722 1010.2331 1031.2909 1046.2608 1052.7312 1137.2914 1145.6657 1159.9430 1176.9641 1206.0098 1229.9103 1258.3382 1274.1417 1329.1560 1340.6488 1351.8850 1377.9115 1413.1770 1416.5511 1427.1639 1445.1148 1457.7350 1469.4486 1521.6846 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