Gaussian 09 GINC-KIMIK2022 CBGUSER 000212626 EM64L-G09RevD.01 18-Nov-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 238.19829999999985 0 1 AuxInfo=1/0/N:10,16,14,15,12,13,11,8,9,7,17,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.1/rA:32SOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s2;s1s7;s6;s6;s3s7;s9;s9;s12;s13;s14s15;s3s4s5;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9986.inp" -scrdir="/scratch/" chk=000212626.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 000212626 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 6 8 6 7 11 17 17 17 31 32 9 10 8 11 18 19 20 12 13 21 22 23 24 25 14 26 15 27 16 28 16 29 30 1.8525 1.8134 1.4383 1.4428 1.4561 1.388 1.2137 1.3859 1.0087 1.01 1.5062 1.5124 1.5205 1.5403 1.1178 1.1144 1.1053 1.4037 1.4018 1.0972 1.098 1.1009 1.1083 1.1038 1.397 1.0894 1.3977 1.0924 1.3992 1.0886 1.3979 1.0885 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 6 11 17 17 31 1 1 1 2 2 9 2 2 2 8 8 11 1 1 1 7 7 19 6 6 12 6 6 6 21 21 22 3 3 3 7 7 24 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 7 17 31 32 32 2 9 10 9 10 10 8 11 18 11 18 18 7 19 20 19 20 20 12 13 13 21 22 23 22 23 23 7 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 4 5 5 94.6045 115.7183 116.4922 120.643 118.8449 117.1328 105.6319 108.9335 109.9003 108.0635 109.5252 114.4051 109.7637 107.6505 101.8977 113.7298 112.9414 110.0785 104.6038 110.0369 110.182 112.6883 112.4289 106.9274 119.8397 120.3936 119.7667 112.3907 112.2434 110.3193 107.2399 107.1274 107.2398 108.9932 101.4391 109.7053 111.2392 113.9311 110.7893 119.9123 120.474 119.611 120.0787 119.4787 120.4426 120.2391 119.8064 119.9542 120.1154 119.8146 120.07 119.8878 120.0133 120.0989 124.2885 108.6319 127.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 8 8 8 6 6 6 7 7 7 6 6 6 17 17 17 11 11 31 31 32 32 1 1 2 2 10 10 1 1 1 2 2 2 9 9 9 2 2 2 11 11 11 18 18 18 2 2 2 8 8 8 18 18 18 6 6 13 13 6 6 12 12 9 9 26 26 9 9 27 27 12 12 28 28 13 13 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 8 8 8 6 6 6 7 7 7 11 11 11 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 9 10 7 19 20 1 9 10 8 11 18 7 24 25 4 5 3 4 3 4 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 1 19 20 1 19 20 1 19 20 3 24 25 3 24 25 3 24 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 3.1342 -112.7389 121.1937 -19.43 -140.7153 101.6234 16.2119 132.6773 -102.0984 -32.4549 91.8132 -152.3877 81.4289 -161.1497 -43.948 1.302 -176.5922 -9.5715 172.6083 -168.2327 13.947 -60.3408 119.7621 -174.6408 5.4621 63.0815 -116.8156 -53.1736 67.8105 -172.6588 62.4479 -176.5681 -57.0374 -176.0743 -55.0902 64.4404 31.4415 150.959 -88.1124 -89.2151 30.3023 151.2309 144.3941 -96.0884 24.8402 136.5591 25.5322 -100.5607 -101.6047 147.3684 21.2754 26.2762 -84.7507 149.1563 -179.8585 0.7475 0.0392 -179.3548 179.8104 -0.2962 -0.0868 179.8066 0.0467 -179.7604 179.446 -0.3611 0.0486 179.9787 -179.8438 0.0864 -0.0852 -179.9676 179.7217 -0.1608 0.0374 179.9198 -179.8926 -0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8238 LenP2D= 26571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00304 0.00417 0.00590 0.01072 0.01367 0.01504 0.01737 0.01766 0.01999 0.02055 0.02087 0.02094 0.02109 0.02114 0.02117 0.02118 0.02146 0.04397 0.04557 0.05154 0.05526 0.05717 0.05751 0.05786 0.05921 0.06326 0.07374 0.07710 0.08082 0.10165 0.10759 0.10899 0.11593 0.13692 0.15108 0.15204 0.15914 0.15977 0.15984 0.16000 0.16002 0.16006 0.16014 0.16093 0.16197 0.17254 0.18748 0.20378 0.20865 0.21997 0.22038 0.22989 0.23421 0.23604 0.24864 0.25059 0.25997 0.28617 0.29901 0.31341 0.31891 0.32304 0.32418 0.32838 0.33096 0.33322 0.33622 0.33947 0.34255 0.34652 0.34930 0.34983 0.34988 0.35028 0.35190 0.37349 0.38254 0.41657 0.41852 0.44725 0.45589 0.45695 0.45870 0.46076 0.46283 0.46620 0.48308 0.58884 0.91790 RFO step: Lambda=-6.50183711D-08. 1 2 3 0.00198297 0.00000198 0.00000000 0.00000164 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.65701 3.56468 2.77244 2.81797 2.80743 2.66502 2.37563 2.60074 1.92196 1.91980 2.90046 2.89696 2.92597 2.91014 2.09280 2.08043 2.08025 2.67973 2.67844 2.08275 2.08464 2.08693 2.07978 2.08648 2.66742 2.07126 2.67199 2.06909 2.67471 2.07105 2.67007 2.07128 2.07085 1.50269 1.97953 2.04017 2.10239 2.07106 2.10960 1.81263 1.93821 1.92403 1.94227 1.87139 1.96804 1.91902 1.82771 1.88726 1.99818 1.92403 1.90270 1.84104 1.88850 1.89432 1.94579 1.95141 1.93843 2.11266 2.09113 2.07759 1.92170 1.93221 1.90747 1.90990 1.90428 1.88776 1.93337 1.82632 1.92283 1.90634 1.93945 1.93247 2.10278 2.08332 2.09665 2.10274 2.07389 2.10653 2.09893 2.09054 2.09369 2.09827 2.08964 2.09527 2.08603 2.09763 2.09953 2.18143 1.90253 2.19922 0.71975 -1.36951 2.71956 -0.66355 -2.74780 1.43021 -0.59643 1.49007 -2.63342 0.10277 2.25748 -1.99871 1.67807 -2.55283 -0.47502 -0.07250 3.07120 -0.02836 3.11536 3.13108 -0.00839 -0.85136 2.35547 -2.86148 0.34534 1.31801 -1.75835 -0.95216 1.16206 -3.04359 1.01008 3.12429 -1.08135 -3.12929 -1.01508 1.06247 0.45853 2.50440 -1.59719 -1.59294 0.45293 2.63452 2.53765 -1.69967 0.48192 2.66285 0.66017 -1.47685 -1.51744 2.76306 0.62604 0.64658 -1.35610 2.79007 -3.07992 0.09316 -0.00306 -3.11316 3.08611 -0.04783 0.00843 -3.12551 -0.00277 -3.13560 3.10708 -0.02575 -0.00800 3.13625 3.12580 -0.01313 0.00327 -3.13584 3.13609 -0.00303 0.00208 3.14120 3.14100 -0.00307 -0.00006 0.00004 0.00008 0.00006 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00011 0.00021 0.00005 -0.00002 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00014 0.00003 -0.00005 0.00003 -0.00003 0.00002 -0.00002 -0.00010 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00004 0.00000 -0.00005 0.00001 0.00005 0.00000 0.00000 0.00027 -0.00002 -0.00016 -0.00004 0.00000 0.00004 0.00023 0.00009 0.00021 -0.00012 -0.00020 -0.00018 0.00018 -0.00019 -0.00007 -0.00007 -0.00007 0.00022 0.00005 -0.00014 -0.00003 0.00003 0.00003 0.00005 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-0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 -0.00046 -0.00044 -0.00055 0.00099 0.00094 0.00103 -0.00025 0.00015 -0.00044 0.00097 0.00091 0.00103 0.00090 0.00100 0.00114 -0.00029 -0.00026 -0.00041 -0.00038 0.00005 0.00008 0.00223 0.00242 0.00197 0.00216 0.00258 0.00278 -0.00035 -0.00035 -0.00033 -0.00020 -0.00020 -0.00017 -0.00080 -0.00080 -0.00078 -0.00141 -0.00161 -0.00144 -0.00126 -0.00147 -0.00130 -0.00148 -0.00169 -0.00152 0.00096 0.00080 0.00081 0.00102 0.00087 0.00087 0.00107 0.00092 0.00093 0.00021 0.00004 0.00001 -0.00016 -0.00016 -0.00047 0.00002 -0.00028 -0.00003 0.00001 0.00014 0.00018 -0.00002 -0.00005 0.00029 0.00026 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 3.65633 3.56490 2.77273 2.81812 2.80742 2.66508 2.37566 2.60073 1.92196 1.91980 2.90059 2.89703 2.92601 2.91010 2.09278 2.08042 2.08023 2.67963 2.67853 2.08277 2.08463 2.08692 2.07978 2.08648 2.66751 2.07125 2.67193 2.06910 2.67464 2.07106 2.67015 2.07128 2.07086 1.50305 1.97945 2.04014 2.10233 2.07108 2.10962 1.81278 1.93857 1.92422 1.94202 1.87117 1.96782 1.91920 1.82752 1.88715 1.99814 1.92396 1.90293 1.84117 1.88821 1.89428 1.94590 1.95139 1.93851 2.11283 2.09091 2.07763 1.92167 1.93220 1.90739 1.90992 1.90431 1.88783 1.93336 1.82643 1.92283 1.90639 1.93926 1.93254 2.10275 2.08336 2.09665 2.10272 2.07386 2.10658 2.09894 2.09049 2.09372 2.09826 2.08968 2.09524 2.08603 2.09764 2.09951 2.18140 1.90256 2.19922 0.71929 -1.36995 2.71900 -0.66256 -2.74686 1.43125 -0.59668 1.49021 -2.63386 0.10375 2.25839 -1.99769 1.67897 -2.55183 -0.47387 -0.07278 3.07094 -0.02877 3.11498 3.13113 -0.00831 -0.84913 2.35789 -2.85951 0.34750 1.32059 -1.75558 -0.95251 1.16170 -3.04391 1.00988 3.12409 -1.08152 -3.13009 -1.01588 1.06169 0.45713 2.50279 -1.59863 -1.59420 0.45146 2.63322 2.53617 -1.70136 0.48041 2.66381 0.66097 -1.47604 -1.51642 2.76393 0.62692 0.64766 -1.35518 2.79099 -3.07971 0.09320 -0.00306 -3.11332 3.08594 -0.04830 0.00845 -3.12579 -0.00280 -3.13560 3.10722 -0.02557 -0.00803 3.13621 3.12608 -0.01287 0.00330 -3.13580 3.13608 -0.00302 0.00208 3.14118 3.14103 -0.00306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.008657 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.758285e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 6 8 6 7 11 17 17 17 31 32 9 10 8 11 18 19 20 12 13 21 22 23 24 25 14 26 15 27 16 28 16 29 30 1.9352 1.8863 1.4671 1.4912 1.4856 1.4103 1.2571 1.3763 1.0171 1.0159 1.5349 1.533 1.5484 1.54 1.1075 1.1009 1.1008 1.4181 1.4174 1.1021 1.1031 1.1044 1.1006 1.1041 1.4115 1.0961 1.414 1.0949 1.4154 1.096 1.4129 1.0961 1.0958 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 6 11 17 17 31 1 1 1 2 2 9 2 2 2 8 8 11 1 1 1 7 7 19 6 6 12 6 6 6 21 21 22 3 3 3 7 7 24 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 7 17 31 32 32 2 9 10 9 10 10 8 11 18 11 18 18 7 19 20 19 20 20 12 13 13 21 22 23 22 23 23 7 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 4 5 5 86.0975 113.419 116.8932 120.4578 118.6628 120.8713 103.8561 111.0514 110.239 111.2836 107.2228 112.7605 109.952 104.72 108.1318 114.4874 110.2387 109.0164 105.4838 108.2031 108.5363 111.4858 111.8073 111.064 121.0463 119.8129 119.0372 110.1052 110.7073 109.2898 109.4293 109.1073 108.1609 110.7738 104.6406 110.1703 109.2254 111.1221 110.7222 120.4804 119.3655 120.1294 120.4781 118.8252 120.6953 120.2598 119.779 119.9593 120.2221 119.7275 120.0502 119.5206 120.1851 120.2942 124.9866 109.0071 126.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 8 6 6 6 7 7 7 6 6 6 17 17 17 11 11 31 31 32 32 1 1 2 2 10 10 1 1 1 2 2 2 9 9 9 2 2 2 11 11 11 18 18 18 2 2 2 8 8 8 18 18 18 6 6 13 13 6 6 12 12 9 9 26 26 9 9 27 27 12 12 28 28 13 13 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 8 8 8 6 6 6 7 7 7 11 11 11 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 9 10 7 19 20 1 9 10 8 11 18 7 24 25 4 5 3 4 3 4 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 1 19 20 1 19 20 1 19 20 3 24 25 3 24 25 3 24 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 41.2384 -78.467 155.8191 -38.0188 -157.4372 81.9451 -34.1728 85.3745 -150.8839 5.8884 129.3444 -114.5179 96.1465 -146.2663 -27.2165 -4.1538 175.9667 -1.6248 178.4972 179.3976 -0.4805 -48.7791 134.9583 -163.9507 19.7866 75.5164 -100.7463 -54.5546 66.581 -174.3846 57.8732 179.0087 -61.9569 -179.2952 -58.1596 60.8748 26.2721 143.4917 -91.5123 -91.2687 25.9509 150.9469 145.3964 -97.384 27.6121 152.5702 37.8249 -84.6172 -86.9429 158.3118 35.8697 37.0466 -77.6987 159.8591 -176.4667 5.3379 -0.1755 -178.371 176.821 -2.7406 0.4832 -179.0784 -0.1588 -179.6568 178.0228 -1.4752 -0.4585 179.6942 179.0949 -0.7525 0.1876 -179.6704 179.6847 -0.1733 0.1193 179.9772 179.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,16,14,15,12,13,11,8,9,7,17,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.1/rA:32SOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s2;s1s7;s6;s6;s3s7;s9;s9;s12;s13;s14s15;s3s4s5;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.633723 0.000000 4.669286 3.541978 0.000000 4.454139 4.618024 2.301669 0.000000 6.313757 5.564185 2.253102 2.328134 0.000000 1.852498 1.438335 4.577338 5.241912 6.602374 0.000000 2.644022 1.442814 2.439798 3.228357 4.258768 2.439593 0.000000 1.813430 2.424302 3.391231 3.076957 4.742686 2.694372 1.520495 0.000000 2.740650 2.383486 5.863285 6.525166 7.818173 1.506218 3.559807 3.670452 0.000000 2.761571 2.410417 4.884740 5.732085 7.050860 1.512365 3.332049 3.777130 2.537395 0.000000 3.427432 2.408702 1.456116 2.737956 3.604437 3.221042 1.540280 2.563067 4.603341 3.453009 0.000000 3.211508 3.700553 7.060344 7.478788 8.991308 2.518580 4.763420 4.571561 1.403736 3.141250 5.728477 0.000000 3.816951 2.668966 6.128502 7.030422 7.994715 2.523972 3.875956 4.234138 1.401849 3.595699 5.075124 2.426847 0.000000 4.484954 4.802224 8.265973 8.716069 10.155909 3.802481 5.911606 5.717378 2.424418 4.440655 6.990399 1.396976 2.796353 0.000000 4.937191 4.064445 7.489014 8.336896 9.288676 3.807645 5.226383 5.453711 2.425411 4.773273 6.468479 2.799269 1.397664 2.420938 0.000000 5.212405 4.949934 8.455202 9.099612 10.291619 4.307837 6.106865 6.094486 2.801630 5.118303 7.308655 2.424446 2.422411 1.399170 1.397871 0.000000 4.983342 4.471216 1.388019 1.213675 1.385897 5.364678 3.124712 3.515084 6.645666 5.798246 2.418681 7.751727 6.980276 8.966082 8.311176 9.215943 0.000000 3.591784 1.999024 2.481062 3.503379 3.992354 3.265808 1.117769 2.210488 4.100526 4.252774 2.191803 5.399680 4.040497 6.394421 5.301483 6.356164 3.148541 0.000000 2.432104 3.359556 3.238706 2.216434 4.219923 3.604492 2.204733 1.114371 4.702549 4.440117 2.673537 5.504054 5.341611 6.692086 6.561051 7.155186 2.964206 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74103 1.22737 0.97737 1.00830 1.07047 0.84868 1.79814 1.80222 1.79691 0.21098 0.21029 0.21136 0.69657 0.74974 0.67835 0.55980 0.64755 0.51104 1.13230 0.85941 0.93619 0.90903 1.01867 1.18259 1.24562 0.20350 0.34646 0.42617 1.13231 0.85939 0.94635 0.87079 1.05149 1.24296 1.15501 0.24594 0.44008 0.32679 1.13242 0.85928 0.96868 0.83257 1.23104 1.07713 1.11611 0.40741 0.32429 0.30724 1.15908 0.83135 0.82573 0.71389 0.98811 1.11170 1.05641 0.23473 0.40095 0.29019 1.17448 0.81377 0.72272 0.77599 0.85041 0.81112 0.86050 0.06364 0.10941 0.12198 1.17447 0.81398 0.75318 0.50671 0.76455 0.94629 0.83847 0.02339 0.19743 0.02829 1.17424 0.81416 0.71741 0.79534 0.88932 0.89332 0.90766 0.20483 0.22495 0.15456 1.17436 0.81384 0.75680 0.35670 0.89181 0.92445 0.78847 -0.23051 -0.20826 0.19467 1.17422 0.81421 0.72839 0.66451 0.93670 0.90445 0.88581 0.21391 0.19831 0.14532 1.17443 0.81407 0.75316 0.62614 0.71153 0.91616 0.96208 0.02611 0.14032 0.18892 1.17434 0.81401 0.75149 0.52958 0.91612 0.93748 0.78027 0.02275 0.21927 0.22741 1.17436 0.81400 0.75173 0.55149 0.94148 0.91829 0.76868 0.12784 0.12463 0.23791 1.17438 0.81411 0.75536 0.51160 0.92825 0.92411 0.77041 0.11122 0.01345 0.24026 1.17438 0.81411 0.75536 0.50826 0.91523 0.93971 0.76684 -0.03819 0.15591 0.23057 1.17439 0.81414 0.75547 0.51828 0.93164 0.91868 0.77105 0.12521 0.00760 0.22949 1.17448 0.81437 0.80400 0.11612 0.84341 0.82213 0.82713 0.08159 0.11299 0.12318 0.50868 0.23577 0.49482 0.16983 0.51097 0.21549 0.51345 0.24564 0.51143 0.25544 0.50881 0.25533 0.51020 0.24360 0.50979 0.25015 0.51942 0.24369 0.51263 0.20981 0.51982 0.25247 0.51995 0.25180 0.51978 0.25005 0.49274 0.17375 0.49321 0.17447 -2.8216 1.3137 1.4340 3.4269 -79.1263 -105.1932 -112.0069 -7.2698 -3.1218 -4.8735 19.6492 -6.4177 -13.2314 -7.2698 -3.1218 -4.8735 -178.4700 59.2551 37.2641 9.8853 56.5657 5.9327 -16.7922 15.8921 21.3159 7.5068 -4317.5316 -812.6780 -596.7300 -412.4697 -177.7073 -178.4237 -45.2678 -142.8481 -55.6781 -1094.5824 -1188.5182 -253.4687 -25.1031 -62.1472 -88.2031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,16,14,15,12,13,11,8,9,7,17,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.1/rA:32SOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s2;s1s7;s6;s6;s3s7;s9;s9;s12;s13;s14s15;s3s4s5;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693940 0.000000 4.706552 3.680738 0.000000 4.421248 4.804905 2.366923 0.000000 6.298451 5.838487 2.268733 2.347050 0.000000 1.935205 1.467114 4.863379 5.469435 6.867601 0.000000 2.741384 1.491205 2.490286 3.537483 4.478952 2.472888 0.000000 1.886348 2.489347 3.323125 3.309755 4.777232 2.608915 1.548355 0.000000 2.869611 2.478497 5.717279 6.396589 7.603834 1.534855 3.232719 3.174363 0.000000 2.854415 2.415447 5.870130 6.493424 7.970957 1.533005 3.719691 4.001474 2.554701 0.000000 3.552337 2.400468 1.485629 2.819831 3.645765 3.557041 1.539979 2.597230 4.627562 4.429262 0.000000 3.258141 3.790774 6.856437 7.184258 8.579765 2.571309 4.394163 3.901527 1.418052 3.284930 5.794794 0.000000 4.065119 2.810999 5.787940 6.888294 7.682417 2.554968 3.483146 3.824204 1.417371 3.490380 4.894274 2.443550 0.000000 4.599881 4.923836 7.868709 8.280515 9.504007 3.868002 5.451207 4.979382 2.456410 4.540514 6.933415 1.411540 2.822099 0.000000 5.203175 4.217963 6.956472 8.023462 8.700258 3.859443 4.747237 4.917618 2.457890 4.695401 6.200678 2.822933 1.413959 2.443477 0.000000 5.427173 5.100761 7.917035 8.661852 9.562339 4.377556 5.602562 5.415675 2.844089 5.130000 7.112174 2.451399 2.450904 1.415398 1.412943 0.000000 4.976350 4.674395 1.410266 1.257132 1.376252 5.620807 3.342215 3.586425 6.473227 6.684923 2.468060 7.433953 6.713858 8.457756 7.830684 8.639230 0.000000 3.663807 2.116140 2.568680 4.006472 4.408774 3.153954 1.107464 2.193229 3.481228 4.459377 2.170122 4.678817 3.300049 5.507771 4.395857 5.394371 3.532954 0.000000 2.463289 3.372866 3.061866 2.375168 4.082558 3.599250 2.204113 1.100915 4.260703 4.874133 2.671940 4.885798 4.907205 5.945767 5.961538 6.422373 2.894194 2.802415 0.000000 2.467874 3.027677 4.025667 4.076103 5.294078 2.946459 2.208073 1.100823 2.944409 4.451385 3.500014 3.480371 3.448321 4.325616 4.297191 4.682678 4.270246 2.391587 1.815206 0.000000 2.975162 2.645231 5.629792 6.152714 7.705861 2.174029 3.820525 4.178537 3.504597 1.102144 4.144875 4.261193 4.415581 5.576247 5.698949 6.192048 6.394247 4.708111 4.871171 4.857014 0.000000 3.097335 3.387880 6.798135 7.176768 8.814186 2.182426 4.573961 4.552523 2.803868 1.103147 5.370383 3.033736 3.924660 4.244378 4.924971 5.060792 7.499510 5.316183 5.405858 4.882148 1.800146 0.000000 3.839450 2.667589 6.235685 7.192922 8.433785 2.165234 4.134740 4.702025 2.803889 1.104354 4.838609 3.669700 3.331910 4.716006 4.463370 5.053475 7.218769 4.682972 5.639683 5.067400 1.797545 1.787726 0.000000 4.215186 2.448791 2.060312 3.780632 4.269500 3.788106 2.167715 3.501361 4.896333 4.383893 1.100574 6.180562 5.011254 7.303686 6.345934 7.379776 3.272859 2.614346 3.735922 4.342921 4.030769 5.425705 4.578358 0.000000 3.238325 2.868726 2.134800 2.459453 3.886335 3.700332 2.194552 2.710857 4.961618 4.404499 1.104119 5.979510 5.499169 7.229462 6.837882 7.606123 2.570775 3.076680 2.549425 3.772417 3.924725 5.242107 5.001827 1.813914 0.000000 2.904871 4.159837 7.109811 7.117718 8.760254 2.772533 4.714403 3.984055 2.176372 3.286203 5.987014 1.096064 3.435508 2.178759 3.918677 3.444597 7.544336 5.199605 4.839000 3.709458 4.119932 2.786216 3.921981 6.449677 5.969760 0.000000 4.353259 2.407992 5.174215 6.598818 7.156787 2.734380 3.096189 3.868266 2.168925 3.616201 4.341855 3.430917 1.094913 3.916894 2.186024 3.446746 6.254611 2.767266 4.898861 3.682440 4.374897 4.305944 3.308304 4.289097 5.091582 4.332789 0.000000 5.216035 5.904255 8.785760 8.998958 10.329532 4.744237 6.387516 5.743706 3.446689 5.307443 7.853928 2.174901 3.918040 1.095954 3.437719 2.180314 9.275208 6.492252 6.630430 5.060775 6.314043 4.827824 5.554860 8.280170 8.065627 2.506148 5.012824 0.000000 6.141976 4.834167 7.290073 8.576073 8.983689 4.730297 5.294642 5.649432 3.447668 5.538985 6.675615 3.918995 2.176622 3.438842 1.096075 2.179181 8.239169 4.751025 6.657070 5.019695 6.503043 5.862867 5.166405 6.730158 7.433103 5.014702 2.516450 4.346485 0.000000 6.475637 6.163996 8.862031 9.615348 10.424737 5.473312 6.615422 6.406645 3.939930 6.186369 8.132013 3.444357 3.445126 2.182651 2.181607 1.095848 9.567505 6.320514 7.377977 5.597351 7.260247 6.064598 6.056847 8.397896 8.658172 4.349970 4.355413 2.513691 2.514604 0.000000 6.848764 5.997897 2.395240 3.241396 1.017055 7.162275 4.707658 5.259626 7.835359 8.250470 3.877113 8.905546 7.739161 9.770132 8.718006 9.688677 2.085071 4.451829 4.727833 5.717188 8.020887 9.160817 8.590376 4.293139 4.334883 9.194417 7.103345 10.653075 8.883719 10.520051 0.000000 6.840680 6.683969 3.216392 2.605611 1.015914 7.611498 5.289374 5.362777 8.334200 8.733982 4.504199 9.214748 8.483575 10.127712 9.464725 10.245859 2.065771 5.263094 4.528687 5.836306 8.450197 9.520194 9.268262 5.196499 4.588465 9.326345 8.028615 10.892991 9.777244 11.087717 1.768281 0.000000 0.8506118 0.2122420 0.1997842 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8272 LenP2D= 26684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.03D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1143.38927687060 -1143.40010974020 -0.010832869597 -1143.63343019776 -0.233320457560 -1143.53871816867 0.094712029088 -1143.71417633973 -0.175458171061 -1143.72730750384 -0.013131164113 -1143.72793309433 -0.000625590486 -1143.72800157379 -0.000068479464 -1143.72800631942 -0.000004745625 -1143.72827221898 -0.000265899566 -1143.72827252268 -0.000000303698 -1143.72827273969 -0.000000217008 -1143.72827293571 -0.000000196020 -1143.72827297765 -0.000000041938 -1143.72827297969 -0.000000002042 -1143.72827297976 -0.000000000074 -1143.72827297979 -0.000000000029 -1143.72827297977 0.000000000019 -1143.72827298 18 1.140051578059e+03 -5.384541892043e+03 1.752583237181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11011471e+00 5.16843841e-01 5.64167725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 1 0.009887209 -0.040301938 -0.026720221 0.007231568 0.017060941 0.010094905 -0.012461446 0.007984115 0.010741414 0.012570301 -0.040185787 -0.047438425 -0.000871343 -0.007296094 -0.000916082 0.002736345 0.006106147 0.007111574 -0.010900022 0.009096912 0.010981644 -0.015935483 0.011978011 -0.023186229 -0.000002272 -0.000370729 0.004006548 0.003607967 -0.009967874 0.015039663 -0.003309377 0.001639484 0.009086465 0.001763269 -0.004559653 0.001570204 -0.007742602 0.006579217 0.003346482 0.006675972 -0.006808942 -0.002415854 0.001935710 0.008003105 0.000296793 0.009699255 0.005667637 -0.001154957 -0.025378647 0.039812279 0.034449820 -0.005689799 -0.009923298 -0.001853002 0.005995768 0.003598343 0.007212824 0.001434866 0.001329053 0.003555750 -0.004196652 -0.000825066 -0.003143697 0.003171308 -0.002489970 -0.001847205 0.002466281 0.003464104 0.001551879 0.005545916 -0.001242231 -0.006186778 0.003138315 -0.000908748 -0.001687359 -0.000838731 -0.004692370 -0.001101267 -0.000479414 -0.001162578 0.000248676 0.004049978 -0.002701793 -0.001417457 0.000617138 0.005088057 0.000649305 0.004802118 0.002223982 -0.000747151 0.002382211 0.005136216 0.007887216 -0.001905709 -0.001330531 -0.008015477 0.047438425 0.011911443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.75018512665 -1143.75021953201 -0.000034405367 -1143.75021948058 0.000000051433 -1143.75021965831 -0.000000177729 -1143.75021970792 -0.000000049608 -1143.75021971445 -0.000000006537 -1143.75021971466 -0.000000000206 -1143.75021971469 -0.000000000029 -1143.75021971468 0.000000000013 -1143.75021971 9 1.139037293467e+03 -5.349816908827e+03 1.735916329018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072663 -18.804148 -18.776622 -18.751641 -14.034310 -10.055765 -9.991871 -9.965602 -9.953743 -9.922582 -9.917105 -9.907405 -9.907234 -9.906963 -9.905526 -9.904301 -9.892304 -7.673695 -5.696506 -5.693309 -5.682411 -1.010416 -0.951864 -0.930633 -0.845268 -0.779683 -0.731465 -0.723337 -0.674378 -0.673420 -0.657459 -0.608228 -0.564350 -0.558622 -0.544289 -0.527704 -0.511084 -0.502581 -0.473300 -0.464732 -0.435818 -0.424426 -0.414820 -0.409428 -0.398340 -0.393431 -0.389138 -0.379722 -0.373675 -0.372003 -0.356921 -0.348938 -0.341012 -0.324963 -0.317930 -0.306107 -0.304970 -0.302139 -0.288167 -0.269070 -0.256307 -0.244151 -0.234283 -0.227255 -0.226242 -0.217435 -0.189482 -0.046631 -0.037999 -0.015743 -0.012408 0.028517 0.033217 0.060828 0.081011 0.092386 0.099055 0.103810 0.111022 0.111897 0.119958 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22.336322 22.463760 22.521333 22.556796 22.580386 22.612318 22.623168 22.639272 22.671169 22.684322 22.780429 31.432450 41.497504 41.526206 41.556499 191.700201 121.096087 29.116514 29.117002 29.117720 22.046135 15.960677 15.960892 15.959649 15.957908 15.955856 15.954576 15.956024 15.955448 15.956425 15.954744 15.954724 15.955345 18.392680 17.454244 17.458296 17.473210 2.422520 2.394191 2.777492 2.081569 1.510750 1.552711 1.863580 1.642192 1.707918 1.572614 1.788051 1.719992 1.622420 1.554305 1.711774 1.438117 1.497620 1.546895 1.186213 1.375899 1.361952 1.546825 1.338285 1.917923 1.413483 1.270704 1.629776 1.565677 1.235490 1.268019 1.346099 1.290634 1.351962 1.407854 1.541421 1.825614 1.407599 1.740304 2.023221 2.320333 1.982305 2.438644 1.234686 1.509732 1.920578 1.908549 1.543149 1.387625 2.008240 2.345980 2.129810 2.102570 1.806705 1.731584 1.415949 1.391649 1.560984 1.206255 1.628593 1.721428 1.377618 1.270025 1.270387 1.567240 1.385027 1.365074 1.395318 1.678452 1.441798 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57.382528 57.395953 57.397288 57.382297 80.074291 105.847491 105.847523 105.843206 495.232283 1.139037293467D+03 PT4929.700S 2017-11-18T09:11:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H 0.253829 -0.259928 -0.271118 -0.256178 -0.612154 -0.304023 -0.046739 -0.775796 0.537655 -0.665817 -0.312926 -0.372729 -0.410411 -0.243159 -0.222192 -0.245944 0.280604 0.255549 0.335347 0.273546 0.240909 0.233135 0.235864 0.246200 0.240061 0.236891 0.277561 0.227710 0.228251 0.230179 0.333505 0.332321 0.00000 -10.05576 -9.99187 -9.96560 -9.95374 -9.92258 -9.91710 -9.90741 -9.90723 -9.90696 -9.90553 -9.90430 -9.89230 -7.67369 -5.69651 -5.69331 -5.68241 -1.01042 -0.95186 -0.93063 -0.84527 -0.77968 -0.73146 -0.72334 -0.67438 -0.67342 -0.65746 -0.60823 -0.56435 -0.55862 -0.54429 -0.52770 -0.51108 -0.50258 -0.47330 -0.46473 -0.43582 -0.42443 -0.41482 -0.40943 -0.39834 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07266 -18.80415 -18.77662 -18.75164 -14.03431 -10.05576 -9.99187 -9.96560 -9.95374 -9.92258 -9.91710 -9.90741 -9.90723 -9.90696 -9.90553 -9.90430 -9.89230 -7.67369 -5.69651 -5.69331 -5.68241 -1.01042 -0.95186 -0.93063 -0.84527 -0.77968 -0.73146 -0.72334 -0.67438 -0.67342 -0.65746 -0.60823 -0.56435 -0.55862 -0.54429 -0.52770 -0.51108 -0.50258 -0.47330 -0.46473 -0.43582 -0.42443 -0.41482 -0.40943 -0.39834 -0.39343 -0.38914 -0.37972 -0.37368 -0.37200 -0.35692 -0.34894 -0.34101 -0.32496 -0.31793 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74107 1.22730 0.97840 1.00774 1.07391 0.88400 1.80112 1.79449 1.79894 0.21108 0.21207 0.21127 0.72658 0.64269 0.69997 0.69089 0.50779 0.60636 1.13241 0.85931 0.94355 0.92734 1.04590 1.23763 1.11919 0.26374 0.37216 0.36299 1.13237 0.85937 0.94757 0.88390 1.11622 1.18963 1.11876 0.32957 0.41052 0.30259 1.13252 0.85921 0.97242 0.85247 1.19817 1.04105 1.14599 0.42527 0.27031 0.39155 1.15906 0.83139 0.82275 0.71271 1.05143 1.03058 1.07598 0.32067 0.27449 0.33773 1.17463 0.81380 0.72006 0.79667 0.79465 0.80937 0.84818 0.05769 0.07844 0.17111 1.17451 0.81402 0.75138 0.50378 0.80049 0.93986 0.78655 -0.01469 0.18437 0.03995 1.17432 0.81413 0.71496 0.81497 0.93016 0.81886 0.90108 0.27451 0.14928 0.16399 1.17442 0.81391 0.75518 0.38158 0.85532 0.90169 0.82248 -0.10255 -0.19201 0.08566 1.17423 0.81423 0.72718 0.69014 0.93454 0.90773 0.87388 0.20300 0.20510 0.15181 1.17445 0.81407 0.75106 0.64262 0.76601 0.89800 0.91528 0.04400 0.15560 0.17050 1.17439 0.81403 0.75227 0.54843 0.86602 0.93314 0.81163 0.07142 0.21565 0.17961 1.17439 0.81404 0.75168 0.55676 0.88935 0.90202 0.82110 0.15142 0.07909 0.24109 1.17442 0.81414 0.75549 0.52551 0.88100 0.90661 0.81604 0.14685 -0.00907 0.21884 1.17442 0.81414 0.75475 0.52493 0.86686 0.92804 0.80891 0.03292 0.16357 0.15876 1.17442 0.81417 0.75557 0.53531 0.88175 0.91044 0.80910 0.14772 0.04366 0.16910 1.17457 0.81442 0.80493 0.13028 0.81366 0.84379 0.79608 0.10315 0.08659 0.12876 0.51427 0.24753 0.50210 0.17569 0.51073 0.20456 0.50744 0.24587 0.50852 0.26509 0.50672 0.25783 0.51240 0.24111 0.50632 0.24121 0.51331 0.23779 0.51271 0.22209 0.51594 0.25793 0.51613 0.25764 0.51588 0.25573 0.48683 0.17456 0.48742 0.17025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H 0.184339 -0.264229 -0.290501 -0.288958 -0.616779 -0.264593 0.019784 -0.756269 0.504329 -0.681853 -0.331585 -0.366595 -0.380913 -0.229827 -0.227304 -0.241241 0.303772 0.238206 0.322211 0.284706 0.246699 0.226388 0.235450 0.246490 0.252478 0.248898 0.265206 0.226124 0.226237 0.228388 0.338614 0.342329 0.00000 -4.30147570e-01 1.30046947e+00 -4.44311669e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0933 3.3055 -0.1129 3.4834 -85.1221 -106.0118 -107.6653 -12.4957 1.0376 -5.5758 14.4776 -6.4120 -8.0656 -12.4957 1.0376 -5.5758 -115.5474 98.6271 10.6581 13.3582 97.6377 -51.4474 -10.6334 25.9273 14.9432 19.1289 -4408.2100 -1095.3941 -742.8752 -445.7302 -42.4634 -125.8965 29.4607 -161.0243 26.7812 -1000.5455 -955.4804 -316.1228 -96.6965 -67.1823 -70.9817 0 -1143.7502197 5.194E-9 2.7E-5 10.7637599,-4.7671983,-5.9965616,-9.2902565,0.7714297,-4.1454678 C01 [X(C12H15N1O3S1)] -0.4301476 1.3004695 -0.0444312 @ 0.000060646 0.000022956 0.000057247 -0.000002802 0.000054000 0.000078316 0.000033378 0.000011613 0.000002512 0.000001830 -0.000007048 -0.000003953 0.000000804 -0.000000045 -0.000011524 0.000011380 -0.000129306 -0.000117956 -0.000064506 0.000018576 -0.000046370 -0.000056214 0.000042794 -0.000031000 0.000017280 0.000012502 0.000019967 0.000014523 0.000005122 0.000024416 -0.000010242 0.000013290 0.000011081 -0.000038659 -0.000009054 0.000009616 0.000014872 0.000012459 0.000002445 0.000015305 0.000013018 -0.000001913 -0.000015386 -0.000006628 0.000006255 0.000009192 -0.000019455 -0.000011365 -0.000028950 0.000006924 0.000000262 0.000024533 -0.000004447 0.000009043 0.000009003 -0.000027526 0.000008622 -0.000003649 -0.000004214 0.000006675 -0.000004545 -0.000000238 0.000003461 -0.000010086 -0.000002078 0.000001213 -0.000002015 0.000004779 -0.000001572 0.000003430 0.000000906 0.000000850 0.000006531 0.000005105 -0.000005113 0.000007849 -0.000003900 0.000000366 0.000000777 0.000000406 -0.000002950 -0.000001568 -0.000009470 -0.000000776 0.000004641 -0.000002333 -0.000005223 0.000001432 -0.000004839 -0.000003574 0.000002315 0.000002191 0.000003240 -0.000001101 0.000003940 -0.000002299 238.19829999999985 AuxInfo=1/0/N:10,16,14,15,12,13,11,8,9,7,17,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.1/rA:32SOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s2;s1s7;s6;s6;s3s7;s9;s9;s12;s13;s14s15;s3s4s5;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000212626 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:10,16,14,15,12,13,11,8,9,7,17,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.1/rA:32SOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s2;s1s7;s6;s6;s3s7;s9;s9;s12;s13;s14s15;s3s4s5;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19929.inp" -scrdir="/scratch/" chk=000212626-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 000212626 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000065 0.089442 0.030663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.564544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.1130346454 208 480 208 67 67 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,16,14,15,12,13,11,8,9,7,17,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.1/rA:32SOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s2;s1s7;s6;s6;s3s7;s9;s9;s12;s13;s14s15;s3s4s5;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693939 0.000000 4.706552 3.680738 0.000000 4.421249 4.804906 2.366924 0.000000 6.298452 5.838487 2.268732 2.347050 0.000000 1.935205 1.467114 4.863380 5.469436 6.867601 0.000000 2.741385 1.491205 2.490286 3.537483 4.478952 2.472889 0.000000 1.886348 2.489347 3.323126 3.309756 4.777232 2.608915 1.548355 0.000000 2.869611 2.478497 5.717279 6.396590 7.603834 1.534854 3.232719 3.174363 0.000000 2.854415 2.415447 5.870131 6.493425 7.970957 1.533005 3.719692 4.001474 2.554701 0.000000 3.552337 2.400468 1.485630 2.819832 3.645765 3.557042 1.539979 2.597231 4.627562 4.429262 0.000000 3.258140 3.790774 6.856437 7.184258 8.579765 2.571309 4.394163 3.901526 1.418052 3.284930 5.794794 0.000000 4.065119 2.811000 5.787941 6.888295 7.682417 2.554968 3.483147 3.824205 1.417371 3.490381 4.894275 2.443550 0.000000 4.599881 4.923836 7.868709 8.280515 9.504007 3.868002 5.451208 4.979382 2.456411 4.540515 6.933415 1.411541 2.822100 0.000000 5.203175 4.217963 6.956473 8.023463 8.700258 3.859442 4.747238 4.917617 2.457890 4.695402 6.200678 2.822933 1.413959 2.443477 0.000000 5.427173 5.100761 7.917034 8.661852 9.562339 4.377555 5.602561 5.415674 2.844088 5.130000 7.112174 2.451399 2.450903 1.415398 1.412943 0.000000 4.976349 4.674395 1.410265 1.257132 1.376252 5.620806 3.342214 3.586425 6.473227 6.684923 2.468059 7.433952 6.713858 8.457755 7.830683 8.639229 0.000000 3.663807 2.116140 2.568680 4.006473 4.408774 3.153954 1.107464 2.193229 3.481228 4.459378 2.170123 4.678817 3.300050 5.507771 4.395857 5.394371 3.532954 0.000000 2.463289 3.372866 3.061866 2.375168 4.082558 3.599251 2.204113 1.100915 4.260703 4.874133 2.671940 4.885798 4.907206 5.945767 5.961538 6.422373 2.894193 2.802415 0.000000 2.467874 3.027677 4.025668 4.076103 5.294079 2.946459 2.208073 1.100823 2.944409 4.451386 3.500015 3.480370 3.448321 4.325616 4.297191 4.682678 4.270245 2.391588 1.815206 0.000000 2.975162 2.645231 5.629792 6.152714 7.705861 2.174028 3.820525 4.178537 3.504597 1.102144 4.144874 4.261192 4.415581 5.576247 5.698949 6.192047 6.394247 4.708111 4.871171 4.857013 0.000000 3.097336 3.387880 6.798136 7.176769 8.814186 2.182426 4.573962 4.552523 2.803868 1.103146 5.370383 3.033736 3.924661 4.244379 4.924971 5.060792 7.499510 5.316183 5.405859 4.882148 1.800146 0.000000 3.839449 2.667589 6.235686 7.192922 8.433785 2.165233 4.134740 4.702025 2.803889 1.104354 4.838609 3.669700 3.331910 4.716006 4.463370 5.053475 7.218768 4.682972 5.639683 5.067399 1.797544 1.787725 0.000000 4.215186 2.448791 2.060313 3.780633 4.269500 3.788106 2.167714 3.501361 4.896333 4.383893 1.100574 6.180561 5.011254 7.303686 6.345934 7.379776 3.272858 2.614346 3.735922 4.342921 4.030769 5.425705 4.578358 0.000000 3.238325 2.868726 2.134801 2.459454 3.886336 3.700333 2.194552 2.710858 4.961618 4.404499 1.104119 5.979509 5.499169 7.229462 6.837882 7.606123 2.570775 3.076680 2.549426 3.772417 3.924725 5.242107 5.001827 1.813914 0.000000 2.904870 4.159837 7.109811 7.117718 8.760254 2.772533 4.714403 3.984054 2.176373 3.286203 5.987014 1.096064 3.435508 2.178759 3.918677 3.444597 7.544335 5.199605 4.839000 3.709457 4.119931 2.786217 3.921980 6.449676 5.969760 0.000000 4.353258 2.407992 5.174215 6.598819 7.156787 2.734379 3.096190 3.868266 2.168925 3.616201 4.341855 3.430917 1.094913 3.916894 2.186024 3.446745 6.254610 2.767266 4.898861 3.682440 4.374896 4.305944 3.308304 4.289097 5.091582 4.332789 0.000000 5.216035 5.904255 8.785760 8.998959 10.329532 4.744236 6.387517 5.743705 3.446689 5.307443 7.853929 2.174902 3.918040 1.095953 3.437719 2.180314 9.275208 6.492252 6.630430 5.060775 6.314043 4.827824 5.554859 8.280170 8.065627 2.506148 5.012824 0.000000 6.141975 4.834166 7.290073 8.576073 8.983688 4.730295 5.294642 5.649431 3.447667 5.538984 6.675615 3.918994 2.176621 3.438841 1.096074 2.179180 8.239168 4.751025 6.657069 5.019694 6.503042 5.862866 5.166404 6.730158 7.433103 5.014702 2.516450 4.346484 0.000000 6.475637 6.163997 8.862032 9.615349 10.424737 5.473312 6.615422 6.406645 3.939931 6.186369 8.132013 3.444358 3.445127 2.182651 2.181608 1.095849 9.567504 6.320514 7.377977 5.597351 7.260247 6.064598 6.056847 8.397897 8.658172 4.349970 4.355413 2.513690 2.514604 0.000000 6.848764 5.997897 2.395239 3.241396 1.017055 7.162275 4.707657 5.259626 7.835359 8.250470 3.877113 8.905545 7.739162 9.770132 8.718006 9.688677 2.085071 4.451829 4.727833 5.717188 8.020886 9.160817 8.590376 4.293139 4.334884 9.194417 7.103345 10.653075 8.883718 10.520051 0.000000 6.840680 6.683969 3.216392 2.605611 1.015914 7.611499 5.289373 5.362777 8.334200 8.733982 4.504200 9.214747 8.483575 10.127712 9.464724 10.245858 2.065771 5.263093 4.528687 5.836306 8.450196 9.520194 9.268262 5.196498 4.588466 9.326344 8.028615 10.892991 9.777243 11.087717 1.768282 0.000000 C12H15NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:10,16,14,15,12,13,11,8,9,7,17,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.1/rA:32SOOO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1s2;s2;s1s7;s6;s6;s3s7;s9;s9;s12;s13;s14s15;s3s4s5;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8506118 0.2122419 0.1997842 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= 9316 NPrTT= 46761 LenC2= 8272 LenP2D= 26684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.03D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1143.42077865435 -1143.37312722694 0.047651427417 -1143.62853622741 -0.255409000470 -1143.55268402095 0.075852206459 -1143.71882820560 -0.166144184652 -1143.74941200482 -0.030583799219 -1143.75010024322 -0.000688238404 -1143.75024982473 -0.000149581505 -1143.75026112611 -0.000011301385 -1143.75015197855 0.000109147561 -1143.75015133263 0.000000645925 -1143.75015278029 -0.000001447665 -1143.75015293971 -0.000000159418 -1143.75015302824 -0.000000088529 -1143.75015303646 -0.000000008223 -1143.75015303674 -0.000000000281 -1143.75015303679 -0.000000000042 -1143.75015303678 0.000000000009 -1143.75015304 18 1.139037675475e+03 -5.349817385346e+03 1.735916522188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 2.50D+02 5.46D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 6.19D+01 1.56D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 4.73D-01 7.82D-02. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 2.28D-04 1.50D-03. 74 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 4.54D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 2.86D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 9.83D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.724 3.912 151.774 5.405 -12.132 129.278 282.561 7.728 302.940 19.009 -59.385 257.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046S 2017-11-18T09:20:23.000+01:00 -88.07266 -18.80416 -18.77661 -18.75164 -14.03431 -10.05577 -9.99186 -9.96560 -9.95375 -9.92258 -9.91708 -9.90740 -9.90722 -9.90695 -9.90552 -9.90429 -9.89230 -7.67369 -5.69650 -5.69330 -5.68241 -1.01042 -0.95186 -0.93064 -0.84527 -0.77967 -0.73147 -0.72334 -0.67438 -0.67342 -0.65746 -0.60823 -0.56435 -0.55862 -0.54429 -0.52770 -0.51109 -0.50257 -0.47330 -0.46472 -0.43582 -0.42442 -0.41482 -0.40942 -0.39834 -0.39343 -0.38914 -0.37972 -0.37368 -0.37200 -0.35692 -0.34894 -0.34101 -0.32496 -0.31793 -0.30611 -0.30497 -0.30213 -0.28817 -0.26907 -0.25631 -0.24415 -0.23428 -0.22725 -0.22624 -0.21743 -0.18948 -0.04662 -0.03799 -0.01574 -0.01241 0.02852 0.03322 0.06083 0.08101 0.09239 0.09906 0.10382 0.11103 0.11190 0.11996 0.12344 0.13076 0.13528 0.14137 0.14585 0.15304 0.15899 0.16416 0.17965 0.18198 0.18733 0.19661 0.20262 0.21105 0.21759 0.22604 0.23320 0.24996 0.25696 0.26050 0.26302 0.27100 0.27275 0.28030 0.29031 0.29364 0.31598 0.32470 0.33610 0.34238 0.35023 0.35621 0.35980 0.36331 0.37405 0.37794 0.39098 0.39430 0.39701 0.39968 0.41121 0.41730 0.42892 0.43337 0.43868 0.45341 0.46494 0.46987 0.48493 0.49075 0.49995 0.51434 0.52540 0.53565 0.55758 0.57487 0.58854 0.60023 0.61626 0.62226 0.63270 0.65055 0.66767 0.67113 0.70168 0.73012 0.73520 0.75214 0.78500 0.80080 0.82656 0.84483 0.84915 0.86521 0.87691 0.90398 0.90715 0.91519 0.93231 0.97013 0.97348 0.98283 1.01581 1.02269 1.04085 1.05552 1.07951 1.08286 1.10782 1.11989 1.12952 1.14323 1.14987 1.17492 1.19536 1.22293 1.23893 1.29137 1.30184 1.34212 1.35459 1.38880 1.50136 1.64535 1.70834 1.75744 5.16906 5.19025 5.25800 7.45574 22.30842 22.33632 22.46376 22.52134 22.55681 22.58039 22.61233 22.62317 22.63928 22.67118 22.68433 22.78044 31.43245 41.49749 41.52621 41.55650 191.70021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H 0.184338 -0.264300 -0.290486 -0.288943 -0.616774 -0.264673 0.019821 -0.756288 0.504700 -0.681798 -0.331550 -0.366591 -0.381192 -0.229833 -0.227301 -0.241275 0.303767 0.238238 0.322205 0.284695 0.246680 0.226383 0.235438 0.246431 0.252493 0.248935 0.265218 0.226106 0.226219 0.228392 0.338612 0.342331 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 0.184338 -0.264300 -0.290486 -0.288943 0.064170 -0.264673 0.258059 -0.149388 0.504700 0.026704 0.167373 -0.117656 -0.115974 -0.003727 -0.001082 -0.012883 0.303767 0.00000 3.86942939e-01 -1.27999744e+00 3.01061514e-01 1.90723882e+02 3.91234892e+00 1.51773519e+02 5.40472397e+00 -1.21316195e+01 1.29278488e+02 -11.2162 -8.8141 -0.0018 -0.0016 0.0001 1.6927 19.9382 25.4620 37.3766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7736 25.1208 37.3163 55.0732 78.2675 101.5849 146.5805 163.1018 203.1076 222.5025 254.7766 262.3242 280.3573 288.4140 316.9872 389.3071 403.2514 406.4822 453.4379 482.2919 503.1418 523.6659 530.8648 555.7172 598.0501 613.8187 617.4552 646.1935 702.6818 706.1853 714.8623 755.7774 773.1601 791.1979 842.7606 857.1549 857.9122 893.9985 929.0024 954.3291 981.7711 989.5755 997.7500 1004.0995 1023.2178 1053.3598 1060.6652 1066.6511 1074.6512 1082.9082 1102.9783 1121.6637 1170.6817 1182.7931 1183.9683 1213.5167 1231.2793 1258.9112 1275.0733 1300.6510 1308.5510 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