Gaussian 09 GINC-KIMIK2026 CBGUSER 000231586 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,8,9,10,11,12,13,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,13.1,14.1/rA:36O1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s2s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26477.inp" -scrdir="/scratch/" chk=000231586.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 000231586 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 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 1 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 6 8 9 10 7 11 12 13 6 7 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2088 1.2068 1.5541 1.5351 1.5342 1.5354 1.5528 1.5316 1.5375 1.5353 1.5302 1.5365 1.5299 1.1187 1.096 1.0983 1.0976 1.1026 1.0958 1.0967 1.0955 1.0939 1.1001 1.0967 1.1 1.0996 1.0969 1.094 1.097 1.0932 1.0974 1.0988 1.0969 1.1017 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 8 8 9 7 7 7 11 11 12 6 6 6 7 7 14 1 1 3 2 2 4 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 9 10 9 10 10 11 12 13 12 13 13 7 14 15 14 15 15 3 5 5 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 107.227 110.7682 108.1634 110.8996 110.1945 109.5283 111.3174 106.8864 108.0579 110.8325 109.5303 110.15 111.6712 108.2954 110.4467 110.0577 107.5981 108.7368 120.9571 121.1585 117.8666 121.2723 120.9715 117.6014 111.0346 112.0624 111.3935 107.4819 107.0707 107.5569 111.2908 112.2325 110.9057 108.0162 107.2067 106.947 111.7628 111.6586 111.0865 107.898 106.4294 107.7601 110.8322 112.7383 111.4052 106.7599 106.7919 108.0173 110.6523 112.4135 111.4971 107.1624 106.8448 108.0081 111.8194 111.2819 111.2898 107.9043 108.0254 106.2765 111.8454 110.8573 110.9815 108.4976 108.3327 106.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 8 8 9 9 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 11 11 12 12 13 13 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 7 7 14 14 15 15 6 6 14 14 15 15 6 6 6 7 7 7 15 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 3 1 3 1 3 2 4 2 4 2 4 34 35 36 34 35 36 34 35 36 -100.4477 78.0341 138.4192 -43.099 18.3751 -163.1431 -177.4265 -57.2187 63.3354 -56.3763 63.8316 -175.6143 65.0704 -174.7217 -54.1676 -51.2708 69.9202 -170.5272 -170.2084 -49.0174 70.5352 67.9543 -170.8547 -51.302 67.1973 -171.8334 -51.5098 -175.8807 -54.9113 65.4122 -53.6212 67.3481 -172.3283 -136.396 48.0835 102.4447 -73.0759 -16.0858 168.3936 170.3738 -70.0223 51.6123 -70.803 48.8009 170.4356 50.9359 170.5398 -67.8256 -176.7312 63.4953 -57.9618 61.8023 -57.9713 -179.4283 -59.5725 -179.3461 59.1969 173.8063 -65.4407 52.8927 -64.7701 55.9829 174.3164 57.3779 178.1308 -63.5357 -36.3914 145.13 84.9462 -93.5324 -156.0847 25.4367 108.2507 -76.2146 -12.0598 163.475 -130.3903 45.1444 59.4448 -61.7884 -179.4461 -178.227 60.5399 -57.1179 -60.5998 178.1671 60.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7866 LenP2D= 26400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.81D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00251 0.00276 0.00291 0.00303 0.00313 0.00340 0.00395 0.00456 0.00703 0.01156 0.02971 0.03070 0.04306 0.04632 0.04849 0.04885 0.05165 0.05334 0.05348 0.05360 0.05457 0.05484 0.05499 0.05539 0.05548 0.05595 0.05641 0.05646 0.05656 0.05676 0.05718 0.05776 0.06308 0.06723 0.06839 0.14355 0.14983 0.15149 0.15295 0.15516 0.15701 0.15871 0.15952 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16024 0.16034 0.16075 0.16084 0.16126 0.16219 0.16248 0.16617 0.18242 0.19126 0.24631 0.25241 0.25666 0.26577 0.27315 0.27860 0.28772 0.28945 0.29049 0.29178 0.29332 0.29533 0.30640 0.31999 0.32612 0.32852 0.33446 0.33530 0.33702 0.33803 0.33843 0.33880 0.33927 0.33948 0.33988 0.34016 0.34023 0.34053 0.34062 0.34130 0.34158 0.34203 0.34338 0.34395 0.34552 0.34784 0.35739 0.73412 1.01059 RFO step: Lambda=-1.06010235D-07. 1 2 0.00114703 0.00000071 0.00000053 0.00000003 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 R34 R35 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.38159 2.37527 2.94809 2.95261 2.92382 2.94150 2.93639 2.92976 2.95591 2.92644 2.92664 2.92579 2.93788 2.08820 2.08958 2.08869 2.08531 2.09098 2.08846 2.08943 2.08930 2.08914 2.08380 2.08962 2.09005 2.08568 2.08957 2.09110 2.08709 2.08951 2.08742 2.08328 2.08615 2.08201 2.08539 1.85877 1.99572 1.88086 1.91556 1.89520 1.91468 1.97454 1.84347 1.90950 1.90869 1.91555 1.91026 1.93310 1.89300 1.89784 1.93060 1.90170 1.90718 2.08420 2.09413 2.10292 2.10925 2.09683 2.07491 1.91026 1.95165 1.92633 1.88592 1.89648 1.89197 1.95278 1.96177 1.90699 1.89321 1.87168 1.87361 1.94333 1.91535 1.92596 1.88763 1.88925 1.90135 1.90459 1.96214 1.94344 1.87056 1.88635 1.89391 1.90759 1.95709 1.93406 1.88052 1.89005 1.89261 1.91987 1.93303 1.93531 1.89434 1.90304 1.87715 1.94568 1.91753 1.91822 1.90731 1.89396 1.87979 -1.18517 1.88959 2.97928 -0.22915 0.84567 -2.36276 3.04346 -1.15058 0.95704 -1.07067 1.01849 3.12610 1.02224 3.11139 -1.06418 -1.08874 1.04648 3.12447 3.10729 -1.04068 1.03731 1.02631 -3.12166 -1.04367 1.16437 -3.02945 -0.93403 -3.11194 -1.02258 1.07284 -1.01849 1.07087 -3.11690 -2.58306 0.62960 1.61290 -1.45763 -0.44165 2.77101 -3.10937 -1.03655 1.09296 -1.05999 1.01282 -3.14085 1.03577 3.10858 -1.04509 -3.12801 1.07109 -1.04644 1.02502 -1.05906 3.10659 -1.07398 3.12512 1.00760 3.04610 -1.14299 0.93966 -1.06091 1.03319 3.11584 1.03389 3.12799 -1.07255 -0.52857 2.68024 1.59318 -1.48119 -2.61775 0.59106 1.78130 -1.43084 -0.31817 2.75288 -2.41502 0.65603 1.02186 -1.09517 3.12256 -3.13804 1.02810 -1.03735 -1.04448 3.12167 1.05621 0.00005 -0.00001 -0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00006 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00006 -0.00003 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 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0.00000 0.00000 -0.00001 -0.00006 0.00006 0.00000 -0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00006 0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00007 -0.00004 -0.00006 0.00003 -0.00006 -0.00001 0.00008 0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00001 -0.00001 -0.00003 0.00003 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00030 -0.00025 -0.00031 -0.00026 -0.00032 -0.00027 0.00025 0.00028 0.00024 0.00028 0.00030 0.00027 0.00029 0.00031 0.00028 -0.00034 -0.00035 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0.00000 -0.00006 -0.00005 -0.00018 -0.00079 -0.00102 -0.00047 -0.00070 -0.00066 -0.00090 0.00172 0.00187 0.00171 0.00144 0.00160 0.00144 0.00136 0.00152 0.00136 -0.00107 -0.00119 -0.00108 -0.00078 -0.00090 -0.00079 -0.00069 -0.00081 -0.00070 0.00089 0.00092 0.00093 0.00096 0.00100 0.00100 0.00078 0.00082 0.00082 -0.00199 -0.00142 -0.00204 -0.00147 -0.00186 -0.00129 0.00022 0.00031 0.00007 0.00034 0.00042 0.00019 0.00011 0.00020 -0.00003 0.00023 0.00025 0.00017 0.00009 0.00011 0.00004 0.00018 0.00020 0.00012 -0.00032 -0.00028 -0.00033 -0.00016 -0.00012 -0.00017 -0.00030 -0.00026 -0.00030 0.00033 0.00056 0.00024 0.00047 0.00054 0.00077 0.00169 0.00113 0.00130 0.00075 0.00160 0.00104 0.00159 0.00148 0.00157 0.00163 0.00152 0.00161 0.00126 0.00114 0.00123 2.38166 2.37529 2.94789 2.95285 2.92379 2.94142 2.93632 2.92976 2.95610 2.92643 2.92640 2.92598 2.93791 2.08826 2.08964 2.08862 2.08529 2.09096 2.08848 2.08943 2.08937 2.08908 2.08385 2.08962 2.09001 2.08566 2.08956 2.09107 2.08707 2.08951 2.08743 2.08329 2.08615 2.08202 2.08536 1.85868 1.99562 1.88120 1.91541 1.89520 1.91469 1.97464 1.84354 1.90951 1.90866 1.91559 1.91007 1.93302 1.89350 1.89789 1.93031 1.90155 1.90717 2.08422 2.09402 2.10300 2.10939 2.09661 2.07496 1.91046 1.95168 1.92610 1.88592 1.89649 1.89195 1.95291 1.96160 1.90701 1.89314 1.87161 1.87378 1.94339 1.91545 1.92591 1.88757 1.88921 1.90132 1.90474 1.96214 1.94335 1.87055 1.88643 1.89378 1.90743 1.95705 1.93401 1.88061 1.89011 1.89272 1.91998 1.93308 1.93512 1.89429 1.90309 1.87719 1.94574 1.91775 1.91822 1.90725 1.89391 1.87961 -1.18595 1.88857 2.97882 -0.22985 0.84501 -2.36366 3.04517 -1.14871 0.95875 -1.06923 1.02008 3.12754 1.02360 3.11291 -1.06282 -1.08981 1.04528 3.12339 3.10651 -1.04157 1.03653 1.02562 -3.12247 -1.04437 1.16526 -3.02853 -0.93311 -3.11098 -1.02158 1.07384 -1.01770 1.07169 -3.11607 -2.58505 0.62818 1.61085 -1.45910 -0.44351 2.76972 -3.10915 -1.03625 1.09303 -1.05965 1.01325 -3.14066 1.03588 3.10878 -1.04513 -3.12779 1.07134 -1.04627 1.02511 -1.05895 3.10663 -1.07380 3.12532 1.00772 3.04578 -1.14327 0.93933 -1.06107 1.03306 3.11567 1.03359 3.12773 -1.07285 -0.52824 2.68080 1.59342 -1.48072 -2.61721 0.59183 1.78299 -1.42970 -0.31687 2.75363 -2.41342 0.65707 1.02346 -1.09370 3.12412 -3.13641 1.02962 -1.03574 -1.04323 3.12281 1.05744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.004843 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528969e-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 R34 R35 1 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 6 8 9 10 7 11 12 13 6 7 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2603 1.2569 1.5601 1.5625 1.5472 1.5566 1.5539 1.5504 1.5642 1.5486 1.5487 1.5483 1.5547 1.105 1.1058 1.1053 1.1035 1.1065 1.1052 1.1057 1.1056 1.1055 1.1027 1.1058 1.106 1.1037 1.1058 1.1066 1.1044 1.1057 1.1046 1.1024 1.1039 1.1018 1.1035 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 8 8 9 7 7 7 11 11 12 6 6 6 7 7 14 1 1 3 2 2 4 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 9 10 9 10 10 11 12 13 12 13 13 7 14 15 14 15 15 3 5 5 4 5 5 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 106.4995 114.3465 107.7655 109.7536 108.587 109.7034 113.1328 105.6233 109.4065 109.3599 109.7529 109.4499 110.7584 108.4607 108.7383 110.6154 108.9593 109.2735 119.4157 119.985 120.4884 120.8512 120.1393 118.8837 109.4497 111.8215 110.3707 108.0551 108.66 108.4018 111.8862 112.4011 109.2625 108.4732 107.2393 107.3502 111.3445 109.7416 110.3494 108.1532 108.2462 108.9392 109.1249 112.4223 111.3508 107.1753 108.08 108.5131 109.2969 112.1328 110.8137 107.7461 108.292 108.4386 110.0004 110.7547 110.8852 108.5375 109.0364 107.5529 111.4793 109.8663 109.9058 109.2809 108.5161 107.7041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 8 9 9 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 11 11 12 12 13 13 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 7 7 14 14 15 15 6 6 14 14 15 15 6 6 6 7 7 7 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 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-30.2846 153.5667 91.2825 -84.8662 -149.9859 33.8654 102.0611 -81.9808 -18.2298 157.7283 -138.3702 37.5878 58.5485 -62.7488 178.9094 -179.7967 58.9061 -59.4358 -59.8445 178.8582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,8,9,10,11,12,13,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,13.1,14.1/rA:36O1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s2s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.439505 0.000000 2.410202 4.843043 0.000000 3.595167 2.411067 4.387182 0.000000 2.391033 2.392879 2.641948 2.642540 0.000000 1.208819 3.380473 1.554075 3.307818 1.530236 0.000000 2.854153 1.206832 3.888538 1.552808 1.536526 2.537532 0.000000 3.270334 5.477442 1.535054 5.542194 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85918 0.97291 0.84801 1.25114 1.05889 1.09934 0.40008 0.30647 0.22924 1.13245 0.85919 0.97595 0.83924 1.24182 1.13829 1.02589 0.34490 0.23056 0.34826 1.17434 0.81394 0.72837 0.48369 0.85821 0.85403 0.87893 0.01850 -0.01231 -0.03199 1.17434 0.81393 0.72917 0.47885 0.87153 0.86123 0.85889 -0.01349 0.01387 -0.02063 1.17422 0.81387 0.72181 0.62287 0.87072 0.91228 0.88743 0.08580 0.08881 0.09675 1.17464 0.81360 0.79263 0.38533 0.86047 0.75630 0.84226 0.05883 0.13168 0.01933 1.17464 0.81363 0.79049 0.38864 0.87501 0.88017 0.70268 0.07871 0.02569 0.14651 1.17422 0.81422 0.72514 0.70764 0.89729 0.91830 0.90570 0.19399 0.20804 0.19269 1.17423 0.81420 0.72386 0.71804 0.92475 0.88354 0.91220 0.23678 0.16930 0.20132 1.17422 0.81424 0.72410 0.70516 0.91122 0.93309 0.87893 0.21895 0.24244 0.14108 1.17420 0.81416 0.72223 0.72506 0.90940 0.91202 0.90641 0.16651 0.22851 0.20332 1.17423 0.81424 0.72578 0.70110 0.92340 0.90703 0.88996 0.22725 0.21278 0.16283 1.17422 0.81426 0.72493 0.70204 0.88190 0.92721 0.91374 0.17721 0.20367 0.21784 1.17420 0.81425 0.72294 0.71908 0.93128 0.88229 0.91050 0.20987 0.15467 0.22277 0.50919 0.25535 0.51331 0.25925 0.51730 0.26615 0.51263 0.24916 0.51713 0.26126 0.51670 0.26813 0.51310 0.25475 0.51457 0.26405 0.51517 0.27216 0.50930 0.24158 0.51352 0.25648 0.52037 0.27931 0.51165 0.22861 0.51255 0.25887 0.51781 0.27035 0.51351 0.24997 0.51577 0.27528 0.51265 0.25754 0.51037 0.24930 0.51746 0.26716 0.50718 0.23323 0.51165 0.24755 1.5813 3.6243 2.1121 4.4830 -86.0407 -92.7517 -88.1638 -4.9930 2.8322 -2.1994 2.9447 -3.7663 0.8216 -4.9930 2.8322 -2.1994 25.3686 -9.2971 -35.4683 14.8897 10.5748 -12.4470 -1.1176 -5.4714 -13.4647 -2.1875 -2508.0420 -865.8486 -694.8294 -42.9920 -40.9493 -49.9691 75.2367 -42.9499 70.4300 -574.2008 -540.1815 -260.8880 29.1327 -3.1325 -3.2064 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 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,8,9,10,11,12,13,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,13.1,14.1/rA:36O1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s2s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361468 0.000000 2.439958 4.879508 0.000000 3.626875 2.448995 4.596453 0.000000 2.436752 2.435419 2.698881 2.671291 0.000000 1.260285 3.373453 1.560060 3.392382 1.548712 0.000000 2.827798 1.256937 3.966748 1.553873 1.548262 2.548593 0.000000 3.015178 5.589196 1.562452 5.860576 3.613917 2.501917 4.940665 0.000000 3.765817 5.425736 1.547219 4.878788 3.001040 2.611097 4.396879 2.543467 0.000000 2.878814 5.757509 1.556575 5.014360 3.840729 2.517656 4.774486 2.532707 2.537868 0.000000 3.433585 3.699808 3.974839 1.550362 3.036266 3.155725 2.590562 5.420451 4.271811 3.974966 0.000000 4.951691 3.230068 5.429661 1.564198 3.325739 4.427574 2.484028 6.729974 5.278202 5.997256 2.541293 0.000000 4.317808 2.794349 5.814546 1.548604 3.948934 4.484937 2.532152 6.981045 6.311506 6.055496 2.534685 2.541273 0.000000 3.251424 2.780196 3.413250 3.966563 1.554660 2.517996 2.551288 3.718837 3.624658 4.831344 4.571153 4.391107 5.078859 0.000000 3.268612 3.227297 2.798260 2.784607 1.105025 2.172356 2.174835 3.932229 2.530493 3.888270 2.930693 3.010419 4.273660 2.184527 0.000000 4.000026 6.657836 2.194204 6.751963 4.571629 3.473239 5.941874 1.105760 2.787726 2.747525 6.151849 7.555433 7.918660 4.691794 4.717075 0.000000 3.440710 5.419444 2.224138 6.029524 3.504967 2.806579 4.910768 1.105287 2.799394 3.514854 5.843548 6.756458 7.190866 3.157160 3.851282 1.789399 0.000000 2.707543 5.591247 2.204383 6.046861 3.987888 2.689905 5.091179 1.103499 3.507339 2.780767 5.640265 7.110870 6.969187 4.096393 4.535211 1.794778 1.791487 0.000000 4.055832 5.371464 2.212368 4.356900 3.055280 2.914781 4.212521 3.524691 1.106500 2.795646 3.613838 4.599052 5.827244 4.004355 2.307286 3.799165 3.836132 4.380800 0.000000 4.127211 5.236080 2.217779 5.041049 2.842046 2.903473 4.337278 2.814113 1.105164 3.521585 4.756234 5.255440 6.512734 3.038058 2.342893 3.163906 2.617093 3.826253 1.794627 0.000000 4.596289 6.516693 2.178333 5.920395 4.094821 3.550341 5.494066 2.764891 1.105678 2.763321 5.173834 6.292653 7.339194 4.601340 3.618685 2.549986 3.116115 3.781251 1.781019 1.781211 0.000000 3.228572 5.711998 2.213161 4.509924 3.895389 2.826170 4.611306 3.512741 2.786001 1.105612 3.248009 5.422768 5.542917 5.139979 3.766823 3.764866 4.392440 3.808827 2.586959 3.819732 3.110853 0.000000 3.900066 6.798864 2.192633 6.042940 4.752357 3.485860 5.807372 2.750459 2.786026 1.105528 4.944539 6.920896 7.127522 5.605558 4.683098 2.501085 3.769035 3.107632 3.147149 3.802355 2.552056 1.790585 0.000000 2.546563 5.755254 2.198324 5.209103 4.191880 2.699399 4.920337 2.782735 3.501653 1.102700 4.236936 6.402800 6.017960 5.137875 4.490980 3.110158 3.811002 2.574851 3.806258 4.379218 3.780715 1.789347 1.797072 0.000000 4.467543 4.558511 4.921486 2.179385 4.093391 4.236442 3.533219 6.412470 5.089808 4.718195 1.105780 2.769924 2.756301 5.614339 3.857130 7.068247 6.883752 6.643025 4.284997 5.625856 5.902082 3.825173 5.599398 4.989863 0.000000 3.499564 4.115143 3.322315 2.221476 2.757937 2.859542 2.875696 4.850980 3.325328 3.421009 1.106006 2.798087 3.517975 4.280272 2.331353 5.477153 5.265473 5.262467 2.555228 3.853498 4.188786 2.677454 4.282022 3.952652 1.779970 0.000000 2.818884 3.861044 3.735208 2.206293 3.263296 2.896353 2.883534 5.073404 4.403254 3.482274 1.103694 3.517525 2.793863 4.761346 3.436397 5.809376 5.632837 5.103796 3.937553 5.012340 5.243788 2.843541 4.507211 3.487859 1.788409 1.793483 0.000000 5.711870 4.198399 6.137756 2.193756 4.303753 5.241515 3.459090 7.535443 5.935068 6.493530 2.759499 1.105755 2.783534 5.463280 3.901761 8.299012 7.658952 7.916934 5.115551 6.031136 6.877019 5.765020 7.379970 6.908351 2.526861 3.104287 3.780590 0.000000 5.016219 3.655733 4.999489 2.230568 3.056382 4.236380 2.752825 6.298072 4.569351 5.694232 2.819050 1.106562 3.522765 4.046608 2.414872 7.041149 6.265403 6.834542 3.856401 4.456617 5.540524 5.160210 6.515607 6.266540 3.158423 2.622776 3.839849 1.786917 0.000000 5.473214 3.045806 6.145097 2.212287 3.735279 5.014817 2.720188 7.311497 6.020760 6.860879 3.511022 1.104439 2.774997 4.481041 3.576096 8.201609 7.202977 7.656115 5.450033 5.836639 7.068853 6.381870 7.809226 7.212547 3.774447 3.829040 4.380285 1.791390 1.793700 0.000000 5.190352 3.863591 6.508456 2.189088 4.815344 5.311245 3.496850 7.785647 6.898903 6.580341 2.781175 2.770968 1.105719 6.037734 4.959786 8.659250 8.066108 7.813369 6.273030 7.177507 7.877232 5.913486 7.608985 6.584316 2.542124 3.795795 3.147023 2.554399 3.800140 3.097886 0.000000 3.861184 2.984027 5.682130 2.197889 4.139413 4.326765 2.827085 6.742007 6.432123 5.775806 2.779164 3.513560 1.104615 5.260036 4.653541 7.686002 7.044745 6.566241 6.064435 6.729830 7.422531 5.348267 6.865660 5.544557 3.105368 3.813788 2.582399 3.793581 4.389730 3.801462 1.794272 0.000000 4.858334 2.531873 6.457714 2.197897 4.272314 5.028812 2.732901 7.504797 6.927806 6.883413 3.503407 2.801439 1.102426 5.124799 4.677630 8.501941 7.573622 7.478623 6.512647 6.974134 7.998711 6.464312 7.966579 6.836615 3.777456 4.381966 3.804035 3.165903 3.819294 2.580749 1.798094 1.780459 0.000000 3.650964 3.870965 3.140921 4.829315 2.211904 2.763605 3.521731 3.155209 3.164010 4.679573 5.191621 5.193701 6.047174 1.103941 2.542835 3.997070 2.390336 3.722836 3.780259 2.403184 3.982176 5.136859 5.271387 5.095236 6.233878 4.702775 5.349466 6.225280 4.672726 5.378205 6.965596 6.198788 6.176225 0.000000 3.085369 2.604387 3.849936 4.322835 2.189743 2.773364 2.782866 3.894710 4.407796 5.172156 5.016034 4.979426 5.165881 1.101754 3.095890 4.943650 3.334894 3.984680 4.870141 3.932441 5.344946 5.582796 5.990731 5.253456 6.085462 4.912778 5.018664 6.054771 4.837808 4.971150 6.213018 5.171911 5.114014 1.798825 0.000000 4.219984 2.835048 4.374852 4.109663 2.191581 3.484660 2.788473 4.756855 4.323527 5.781688 4.964289 4.178097 5.189724 1.103541 2.523276 5.676267 4.124949 5.189865 4.547901 3.595886 5.300100 5.974048 6.550222 6.151967 5.916747 4.704158 5.344481 5.271642 3.800295 4.045115 6.107026 5.559310 5.060316 1.791716 1.780767 0.000000 1.0652423 0.4449531 0.4058372 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= 181 181 181 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7829 LenP2D= 26083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.93D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.623957039018 -619.783574167814 -0.159617128796 -619.942035926031 -0.158461758217 -618.921659498540 1.020376427491 -619.957968350010 -1.036308851471 -620.069049299335 -0.111080949324 -620.069287681843 -0.000238382508 -620.069353409702 -0.000065727859 -620.069357249887 -0.000003840185 -620.069549229103 -0.000191979216 -620.069549641439 -0.000000412336 -620.069549710578 -0.000000069140 -620.069550061892 -0.000000351314 -620.069550068501 -0.000000006609 -620.069550069269 -0.000000000769 -620.069550069576 -0.000000000307 -620.069550069556 0.000000000020 -620.069550070 17 6.177090915910e+02 -3.467463166913e+03 1.217817529761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.22148112e-01 1.42589417e+00 8.30970873e-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 33 34 35 36 8 8 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 1 1 1 1 1 1 1 -0.007261520 -0.042114856 -0.061666751 -0.033787206 -0.066617915 0.002618630 -0.003369684 0.002040794 -0.006176987 -0.001694431 -0.005843338 -0.004370136 -0.002234030 0.008858515 0.012000372 0.009375639 0.040630932 0.052711235 0.026740320 0.060955242 -0.002662973 0.006148782 -0.003798836 0.005773976 0.000207290 0.006240625 0.003210653 0.003332963 -0.005067427 -0.005963916 0.004553611 0.003328542 -0.006901604 -0.004434818 0.003342832 0.004170726 -0.004674789 -0.005542593 0.000321121 0.000327923 -0.012808770 0.004843627 0.001059879 -0.007031494 -0.006851542 0.004445478 0.005462837 0.000672779 0.001368847 0.001820555 0.002775265 0.000559915 -0.004365155 -0.003047510 0.003615895 0.002361358 0.001969631 -0.001030903 0.000121730 0.005919050 0.005591738 0.002354820 -0.000463292 -0.004706190 0.003937881 -0.002746782 0.005888289 0.004320858 0.003502103 0.000163146 -0.002268352 -0.000333632 -0.005002847 0.004727620 -0.000724589 -0.002380204 -0.000878067 -0.000903938 0.000435982 -0.001320901 -0.001836610 -0.002295880 0.004724994 -0.003484965 0.006130028 0.002536217 0.003921449 -0.003053527 -0.003766611 0.003268392 -0.002470242 0.008041062 -0.001548653 0.002352624 -0.002224838 -0.003920714 -0.001447618 -0.001482763 0.002511498 0.000264947 -0.001352838 0.002076644 0.000422309 -0.000082261 -0.001792674 -0.003141717 0.000759601 0.003130115 0.066617915 0.014213030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.088664359869 -620.088680299050 -0.000015939181 -620.088679583605 0.000000715444 -620.088680404939 -0.000000821334 -620.088680412269 -0.000000007330 -620.088680413721 -0.000000001452 -620.088680413998 -0.000000000276 -620.088680414017 -0.000000000020 -620.088680414 8 6.168319274926e+02 -3.427870288573e+03 1.198650371949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13253 0.85911 0.97637 0.86648 1.27806 1.02590 1.06466 0.42132 0.29780 0.27298 1.13254 0.85912 0.97791 0.86491 1.22476 1.07867 1.06375 0.37181 0.23802 0.36855 1.17440 0.81397 0.72623 0.51395 0.84471 0.85185 0.86619 0.05057 0.00823 -0.01145 1.17439 0.81395 0.72736 0.51059 0.85991 0.85499 0.85141 0.00910 0.01847 0.00211 1.17427 0.81390 0.72036 0.66008 0.85950 0.91682 0.87267 0.06447 0.13709 0.07506 1.17475 0.81363 0.79433 0.41376 0.87009 0.74346 0.79656 0.03422 0.11474 0.04908 1.17473 0.81364 0.79107 0.41281 0.85083 0.84461 0.72035 0.07331 0.01574 0.13031 1.17427 0.81424 0.72515 0.70800 0.87117 0.89837 0.92736 0.17318 0.17724 0.22948 1.17426 0.81424 0.72347 0.71515 0.92143 0.89042 0.89343 0.24170 0.18022 0.17971 1.17426 0.81424 0.72417 0.71253 0.91492 0.91685 0.86923 0.22012 0.21741 0.14731 1.17425 0.81423 0.72327 0.71857 0.90334 0.89758 0.90599 0.17081 0.20912 0.20866 1.17428 0.81426 0.72531 0.70597 0.90275 0.90264 0.88984 0.21270 0.20954 0.17108 1.17425 0.81428 0.72456 0.70611 0.89080 0.91796 0.89702 0.19987 0.18439 0.19697 1.17424 0.81427 0.72409 0.71709 0.92423 0.90213 0.87838 0.21514 0.18814 0.18584 0.51414 0.24354 0.50995 0.27310 0.51207 0.27278 0.50862 0.24250 0.51148 0.27861 0.51238 0.26677 0.50973 0.26635 0.51210 0.27069 0.51040 0.27902 0.50783 0.24001 0.50975 0.27111 0.51424 0.28631 0.51010 0.24266 0.50934 0.26784 0.51200 0.28071 0.50998 0.25185 0.51077 0.28916 0.50957 0.26206 0.50823 0.24946 0.51247 0.28215 0.50614 0.22937 0.50903 0.25373 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 33 34 35 36 O O 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 H H H H H H H -0.195224 -0.180045 0.161352 0.177711 -0.294209 0.195378 0.172616 -0.698455 -0.734016 -0.711049 -0.725794 -0.708377 -0.706226 -0.723546 0.242314 0.216956 0.215146 0.248872 0.209913 0.220844 0.223916 0.217210 0.210584 0.252158 0.219142 0.199450 0.247243 0.222819 0.207296 0.238163 0.200069 0.228374 0.242308 0.205373 0.264494 0.237242 0.00000 6.33256022e-01 1.64762037e+00 6.48219633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6096 4.1878 1.6476 4.7795 -84.4271 -94.1999 -87.3473 -4.9651 3.2196 -1.5085 4.2310 -5.5418 1.3108 -4.9651 3.2196 -1.5085 26.1278 -6.4189 -43.9897 13.1049 11.9851 -18.2729 1.7714 -6.1990 -17.0025 -3.6637 -2691.9820 -792.9825 -781.3976 -28.3784 -69.9603 -44.6426 75.6951 -75.9649 71.6199 -601.6160 -593.0362 -266.1679 26.6174 -9.0130 -8.6614 0 -620.0886804 8.575E-9 2.76E-5 3.1456174,-4.1201812,0.9745637,-3.6913981,2.3937164,-1.1215267 C01 [X(C12H22O2)] 0.633256 1.6476204 0.6482196 @ -0.000015153 -0.000042473 -0.000035202 0.000022711 0.000002422 0.000041264 -0.000086285 0.000010310 -0.000061474 0.000048103 -0.000030740 0.000011618 0.000111438 -0.000007656 -0.000024672 -0.000038596 0.000094697 0.000079133 -0.000061156 -0.000029016 -0.000079982 0.000067429 -0.000029812 0.000030591 0.000014744 -0.000017789 -0.000015503 0.000008806 0.000007877 0.000035945 -0.000021471 0.000014354 0.000018615 -0.000031453 0.000037744 0.000040899 -0.000008317 0.000016915 0.000003308 -0.000030195 0.000010341 -0.000002949 0.000005360 0.000018218 0.000000317 0.000017769 -0.000006290 0.000010071 -0.000006713 -0.000000256 -0.000018183 -0.000018461 0.000012999 -0.000005047 0.000007401 0.000002950 -0.000000029 -0.000019847 -0.000006516 -0.000006281 0.000000169 0.000000945 -0.000009188 -0.000001449 0.000016946 -0.000005886 -0.000008821 -0.000006156 -0.000019834 0.000005140 -0.000016388 -0.000013343 0.000008604 0.000008876 -0.000002869 0.000000057 -0.000007405 -0.000011942 0.000006228 -0.000007263 0.000010919 0.000004687 -0.000007803 -0.000006366 0.000004974 -0.000004585 -0.000005039 0.000002998 -0.000001720 -0.000001994 -0.000005357 -0.000002368 -0.000006393 -0.000005060 -0.000003026 -0.000001132 0.000003570 0.000000784 0.000016519 0.000006149 -0.000003870 0.000014630 0.000006584 -0.000007580 0.000024737 0.000005415 -0.000017666 -0.000005258 176.12719999999996 AuxInfo=1/0/N:14,8,9,10,11,12,13,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,13.1,14.1/rA:36O1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s2s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000231586 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,8,9,10,11,12,13,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,13.1,14.1/rA:36O1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s2s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27372.inp" -scrdir="/scratch/" chk=000231586-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 000231586 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 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000323 0.000082 0.083976 0.028643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.2993128825 184 424 184 55 55 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 36 36 36 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 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,8,9,10,11,12,13,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,13.1,14.1/rA:36O1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s2s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361468 0.000000 2.439957 4.879508 0.000000 3.626875 2.448995 4.596453 0.000000 2.436752 2.435419 2.698880 2.671291 0.000000 1.260285 3.373454 1.560059 3.392382 1.548711 0.000000 2.827798 1.256938 3.966748 1.553872 1.548262 2.548593 0.000000 3.015179 5.589197 1.562452 5.860577 3.613916 2.501917 4.940666 0.000000 3.765817 5.425736 1.547219 4.878788 3.001039 2.611097 4.396879 2.543467 0.000000 2.878815 5.757509 1.556575 5.014360 3.840728 2.517657 4.774486 2.532706 2.537868 0.000000 3.433584 3.699809 3.974839 1.550362 3.036265 3.155725 2.590561 5.420451 4.271811 3.974966 0.000000 4.951691 3.230068 5.429660 1.564198 3.325739 4.427574 2.484028 6.729974 5.278202 5.997256 2.541293 0.000000 4.317807 2.794349 5.814545 1.548604 3.948934 4.484937 2.532152 6.981045 6.311506 6.055496 2.534685 2.541273 0.000000 3.251424 2.780195 3.413249 3.966563 1.554660 2.517995 2.551288 3.718838 3.624658 4.831344 4.571152 4.391107 5.078859 0.000000 3.268612 3.227297 2.798259 2.784608 1.105025 2.172355 2.174835 3.932229 2.530492 3.888270 2.930693 3.010419 4.273660 2.184526 0.000000 4.000026 6.657836 2.194204 6.751963 4.571628 3.473238 5.941874 1.105759 2.787726 2.747525 6.151848 7.555433 7.918659 4.691794 4.717074 0.000000 3.440711 5.419444 2.224138 6.029524 3.504966 2.806578 4.910769 1.105288 2.799393 3.514854 5.843547 6.756457 7.190866 3.157160 3.851281 1.789399 0.000000 2.707544 5.591248 2.204383 6.046861 3.987888 2.689905 5.091179 1.103499 3.507339 2.780767 5.640265 7.110870 6.969187 4.096393 4.535210 1.794779 1.791488 0.000000 4.055832 5.371464 2.212368 4.356901 3.055280 2.914781 4.212521 3.524691 1.106500 2.795645 3.613838 4.599052 5.827244 4.004355 2.307286 3.799165 3.836132 4.380800 0.000000 4.127211 5.236080 2.217779 5.041048 2.842046 2.903472 4.337278 2.814113 1.105163 3.521585 4.756233 5.255440 6.512734 3.038058 2.342892 3.163906 2.617093 3.826253 1.794626 0.000000 4.596289 6.516694 2.178334 5.920395 4.094821 3.550341 5.494066 2.764891 1.105679 2.763321 5.173834 6.292653 7.339195 4.601340 3.618685 2.549986 3.116114 3.781251 1.781020 1.781211 0.000000 3.228572 5.711998 2.213161 4.509924 3.895388 2.826171 4.611306 3.512741 2.786001 1.105612 3.248008 5.422767 5.542916 5.139979 3.766822 3.764865 4.392441 3.808828 2.586958 3.819731 3.110853 0.000000 3.900066 6.798865 2.192634 6.042940 4.752356 3.485860 5.807372 2.750459 2.786027 1.105528 4.944539 6.920896 7.127522 5.605558 4.683097 2.501085 3.769034 3.107632 3.147149 3.802355 2.552056 1.790586 0.000000 2.546563 5.755255 2.198324 5.209103 4.191880 2.699400 4.920338 2.782735 3.501654 1.102700 4.236936 6.402801 6.017960 5.137875 4.490980 3.110158 3.811002 2.574851 3.806258 4.379218 3.780716 1.789348 1.797072 0.000000 4.467543 4.558512 4.921486 2.179386 4.093391 4.236442 3.533219 6.412470 5.089808 4.718195 1.105781 2.769924 2.756302 5.614339 3.857130 7.068246 6.883752 6.643025 4.284997 5.625855 5.902082 3.825172 5.599398 4.989864 0.000000 3.499563 4.115143 3.322316 2.221476 2.757938 2.859543 2.875696 4.850981 3.325329 3.421009 1.106005 2.798087 3.517975 4.280272 2.331354 5.477153 5.265473 5.262468 2.555229 3.853498 4.188787 2.677454 4.282023 3.952653 1.779969 0.000000 2.818884 3.861044 3.735207 2.206293 3.263296 2.896353 2.883534 5.073404 4.403254 3.482274 1.103694 3.517525 2.793863 4.761346 3.436396 5.809375 5.632836 5.103796 3.937553 5.012340 5.243788 2.843541 4.507211 3.487859 1.788409 1.793483 0.000000 5.711869 4.198399 6.137756 2.193756 4.303753 5.241515 3.459090 7.535444 5.935067 6.493530 2.759499 1.105756 2.783535 5.463280 3.901761 8.299012 7.658951 7.916934 5.115550 6.031136 6.877019 5.765019 7.379970 6.908352 2.526861 3.104286 3.780590 0.000000 5.016219 3.655733 4.999490 2.230568 3.056382 4.236381 2.752825 6.298072 4.569351 5.694232 2.819050 1.106562 3.522766 4.046607 2.414873 7.041149 6.265403 6.834543 3.856401 4.456617 5.540524 5.160210 6.515607 6.266541 3.158424 2.622777 3.839850 1.786916 0.000000 5.473213 3.045805 6.145096 2.212286 3.735279 5.014817 2.720187 7.311497 6.020759 6.860879 3.511022 1.104439 2.774997 4.481041 3.576096 8.201608 7.202976 7.656115 5.450033 5.836639 7.068853 6.381869 7.809225 7.212547 3.774447 3.829039 4.380285 1.791389 1.793699 0.000000 5.190351 3.863590 6.508456 2.189087 4.815344 5.311245 3.496849 7.785646 6.898902 6.580341 2.781175 2.770967 1.105719 6.037733 4.959785 8.659249 8.066107 7.813369 6.273029 7.177506 7.877232 5.913485 7.608985 6.584316 2.542124 3.795794 3.147023 2.554399 3.800139 3.097885 0.000000 3.861184 2.984028 5.682130 2.197889 4.139414 4.326766 2.827085 6.742008 6.432123 5.775806 2.779164 3.513560 1.104614 5.260036 4.653542 7.686002 7.044745 6.566241 6.064435 6.729830 7.422532 5.348267 6.865660 5.544557 3.105368 3.813788 2.582399 3.793582 4.389730 3.801462 1.794271 0.000000 4.858334 2.531873 6.457714 2.197897 4.272315 5.028812 2.732901 7.504798 6.927806 6.883413 3.503407 2.801439 1.102426 5.124799 4.677630 8.501941 7.573622 7.478624 6.512647 6.974134 7.998712 6.464312 7.966579 6.836615 3.777457 4.381966 3.804035 3.165904 3.819294 2.580749 1.798093 1.780459 0.000000 3.650965 3.870965 3.140921 4.829315 2.211904 2.763605 3.521732 3.155210 3.164010 4.679574 5.191621 5.193702 6.047174 1.103941 2.542835 3.997070 2.390336 3.722837 3.780259 2.403184 3.982176 5.136860 5.271387 5.095237 6.233878 4.702776 5.349466 6.225280 4.672726 5.378205 6.965595 6.198788 6.176225 0.000000 3.085369 2.604386 3.849936 4.322834 2.189743 2.773363 2.782865 3.894711 4.407795 5.172156 5.016034 4.979425 5.165881 1.101753 3.095890 4.943650 3.334894 3.984681 4.870141 3.932442 5.344946 5.582796 5.990731 5.253457 6.085462 4.912778 5.018664 6.054771 4.837808 4.971149 6.213017 5.171912 5.114014 1.798825 0.000000 4.219984 2.835048 4.374852 4.109662 2.191581 3.484659 2.788473 4.756856 4.323525 5.781687 4.964289 4.178097 5.189724 1.103541 2.523276 5.676266 4.124949 5.189865 4.547901 3.595886 5.300099 5.974047 6.550221 6.151967 5.916747 4.704158 5.344480 5.271641 3.800294 4.045115 6.107025 5.559310 5.060316 1.791715 1.780767 0.000000 C12H22O2 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 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,8,9,10,11,12,13,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,13.1,14.1/rA:36O1O1CCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s2s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0652423 0.4449531 0.4058372 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= 8256 NPrTT= 40830 LenC2= 7829 LenP2D= 26083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.93D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.644110988604 -619.794678131917 -0.150567143313 -619.904433379751 -0.109755247834 -619.136185021367 0.768248358384 -620.025615442393 -0.889430421026 -620.080804393654 -0.055188951261 -620.088233443292 -0.007429049638 -620.088338089093 -0.000104645800 -620.088347466582 -0.000009377490 -620.088349136562 -0.000001669980 -620.088633091808 -0.000283955246 -620.088633397595 -0.000000305787 -620.088633233097 0.000000164498 -620.088633466894 -0.000000233797 -620.088633471630 -0.000000004736 -620.088633472007 -0.000000000377 -620.088633471988 0.000000000019 -620.088633472011 -0.000000000023 -620.088633472 18 6.168321849242e+02 -3.427870595343e+03 1.198650464065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024835. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.36D+02 2.82D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 4.00D+01 1.05D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 4.34D-02 1.82D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.19D-05 2.87D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 6.65D-10 1.94D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 2.96D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.015 1.994 128.349 -2.185 -0.155 119.639 217.659 11.779 214.299 -11.587 -8.654 223.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2238.400S 2017-12-21T09:20:04.000+01:00 -18.75997 -18.75399 -9.99494 -9.98577 -9.93273 -9.92551 -9.92340 -9.89903 -9.89648 -9.89603 -9.89422 -9.89192 -9.88957 -9.87715 -0.96016 -0.94978 -0.75429 -0.74536 -0.71641 -0.62997 -0.62641 -0.62300 -0.61674 -0.60326 -0.57082 -0.52941 -0.47369 -0.45109 -0.43925 -0.42574 -0.40743 -0.39748 -0.39654 -0.39396 -0.38127 -0.37375 -0.37163 -0.35304 -0.35193 -0.34915 -0.34017 -0.33621 -0.33035 -0.32724 -0.32316 -0.31822 -0.31469 -0.31354 -0.30271 -0.29626 -0.29098 -0.28695 -0.28574 -0.20621 -0.19437 -0.07572 -0.06192 0.04599 0.07605 0.08385 0.09421 0.10223 0.10892 0.11005 0.11424 0.11696 0.12302 0.12750 0.13533 0.13663 0.14283 0.14806 0.15675 0.15967 0.16160 0.16807 0.17224 0.17919 0.18593 0.18869 0.19381 0.19840 0.20622 0.20932 0.21455 0.21998 0.22735 0.23673 0.24632 0.24796 0.25768 0.27257 0.27505 0.28823 0.29138 0.29343 0.29920 0.30558 0.31627 0.32012 0.32991 0.34491 0.36350 0.36684 0.37533 0.37925 0.38173 0.38676 0.39977 0.40566 0.41578 0.41912 0.42928 0.45060 0.47334 0.47955 0.48782 0.51125 0.53005 0.53422 0.54485 0.55974 0.56917 0.57509 0.59854 0.62275 0.65987 0.68388 0.71256 0.76506 0.77858 0.79881 0.84626 0.87612 0.88394 0.91040 0.92078 0.93557 0.94723 0.96696 0.98340 1.00978 1.01354 1.01823 1.02948 1.05011 1.06652 1.09046 1.09502 1.09937 1.10882 1.13190 1.14235 1.15452 1.15903 1.17706 1.18887 1.19608 1.20712 1.23458 1.25233 1.25741 1.28246 1.31322 1.32163 1.34167 1.38190 1.45857 1.71460 1.76375 22.41435 22.50476 22.57073 22.58877 22.61336 22.62479 22.63390 22.64561 22.64916 22.66845 22.69532 22.71243 41.55441 41.57675 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 33 34 35 36 O O 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 H H H H H H H -0.195248 -0.179979 0.160808 0.178388 -0.294123 0.195662 0.172141 -0.698368 -0.733905 -0.710726 -0.725861 -0.708510 -0.706185 -0.723630 0.242298 0.216933 0.215129 0.248865 0.209914 0.220831 0.223905 0.217158 0.210562 0.252077 0.219132 0.199438 0.247176 0.222809 0.207278 0.238178 0.200061 0.228339 0.242278 0.205399 0.264520 0.237256 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 O O C C C C C C C C C C C C -0.195248 -0.179979 0.160808 0.178388 -0.051825 0.195662 0.172141 -0.017440 -0.079255 -0.030930 -0.060114 -0.040245 -0.035507 -0.016455 0.00000 -7.05139758e-01 -7.91630458e-01 1.55316927e+00 1.51015147e+02 1.99445933e+00 1.28348955e+02 -2.18519779e+00 -1.54714559e-01 1.19639495e+02 -18.9221 -10.9135 -0.0007 -0.0005 0.0003 7.8972 14.4831 43.4716 51.0128 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 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|A|A|A|A|A|A|A|A|A|A|A|A 10.5880 43.3243 50.9717 63.1479 117.3878 157.0455 170.1996 178.9040 191.8785 204.9606 218.1344 226.0655 246.3182 247.2983 258.0375 268.4053 277.7213 295.3788 319.8990 334.4344 349.8509 356.0009 367.9212 370.9811 437.1895 472.5531 534.5071 569.2663 620.6727 716.9130 731.8873 794.5320 818.2673 827.3909 923.7975 927.7214 934.4426 936.6482 948.3500 950.0519 960.5452 984.9595 992.5991 1010.8787 1020.7283 1033.4171 1041.8358 1080.6720 1099.5126 1189.9675 1193.2011 1214.9809 1229.7265 1238.4440 1245.7619 1260.0751 1301.6305 1369.2302 1370.0724 1374.4152 1379.4648 1385.3198 1400.7999 1403.2242 1452.8430 1452.9783 1463.9742 1465.0449 1466.3473 1467.4617 1468.9611 1472.7185 1474.9336 1478.3845 1481.3024 1485.7109 1497.3808 1498.8739 1590.0826 1621.6600 2971.5562 2972.7115 2978.2373 2979.9447 2983.2035 2988.8172 2999.7613 3024.2511 3063.3995 3064.2802 3068.4342 3071.2757 3073.8876 3078.5309 3082.7901 3083.0796 3090.6797 3094.1316 3095.9605 3101.5685 3104.1234 3115.2319 3.0002 4.1598 3.5763 3.5744 5.4097 1.6509 1.1472 1.3266 1.1638 2.2202 1.5708 2.0694 1.6193 1.4826 1.3713 1.1721 1.2424 2.8428 3.1390 2.7038 2.7421 3.2704 2.3367 2.3290 2.8111 3.1822 4.1181 3.3379 4.9283 3.5282 5.0360 3.2213 2.8351 2.5656 1.7759 1.7846 1.5426 1.5523 1.2104 1.2199 3.2254 2.1267 1.4730 1.3903 1.5298 1.5004 1.6010 1.5879 2.9716 2.4751 2.7006 2.1249 3.3080 2.7277 2.3076 2.1347 1.6934 1.1772 1.1805 1.1899 1.1959 1.1820 1.2082 1.2038 1.0488 1.0487 1.0485 1.0483 1.0494 1.0505 1.0539 1.0496 1.0518 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