Gaussian 09 GINC-KIMIK2077 CBGUSER 000089245 EM64L-G09RevD.01 5-Oct-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 216.1033999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.1,12.1/rA:34OOOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s7;s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;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-1285.inp" -scrdir="/scratch/" chk=000089245.chk nprocshared=4 mem=3GB #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 000089245 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 15 8 16 4 15 16 15 16 9 11 17 10 12 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.5016 1.3534 1.5016 1.3534 1.4157 1.4178 1.4178 1.2019 1.2019 1.5283 1.5146 1.1113 1.5283 1.5146 1.1113 1.5237 1.1142 1.108 1.5237 1.1142 1.108 1.098 1.1017 1.0968 1.098 1.1017 1.0968 1.0991 1.0959 1.0967 1.0991 1.0959 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 3 1 1 1 9 9 11 2 2 2 10 10 12 7 7 7 13 13 19 8 8 8 14 14 21 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 10 10 10 32 32 33 1 1 3 2 2 4 1 2 3 4 7 7 7 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 15 15 15 16 16 16 15 16 15 16 9 11 17 11 17 17 10 12 18 12 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 5 5 4 6 6 116.3831 116.3832 107.5746 107.5747 100.7274 107.6244 106.7549 114.6336 113.6335 112.2983 100.7273 107.6245 106.7549 114.6335 113.6334 112.2984 112.169 108.8589 109.893 109.7132 110.3968 105.5873 112.1689 108.8588 109.8929 109.7132 110.3969 105.5874 112.0461 111.1964 111.6677 106.9681 107.6887 107.001 112.0461 111.1964 111.6676 106.9682 107.6887 107.001 111.2821 112.1589 111.1438 107.568 107.0646 107.3755 111.2822 112.1589 111.1437 107.568 107.0646 107.3754 104.4831 129.5736 125.9431 104.4831 129.5736 125.943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 16 16 16 8 8 15 4 4 3 3 1 1 1 11 11 11 17 17 17 1 1 1 9 9 9 17 17 17 2 2 2 12 12 12 18 18 18 2 2 2 10 10 10 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 8 8 8 16 16 4 15 15 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 11 17 3 5 10 12 18 4 6 16 1 5 2 6 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 163.6741 -75.9743 44.7834 -178.7623 1.0644 163.6744 -75.974 44.7838 -178.7616 1.0638 -96.0018 -174.0262 6.1388 -174.0269 6.1394 -88.8331 32.7732 147.9599 155.9603 -82.4334 32.7533 24.9432 146.5495 -98.2638 -54.0549 65.5986 -174.9607 57.0779 176.7314 -63.828 -171.2618 -51.6082 67.8324 -88.8333 32.7729 147.9597 155.96 -82.4338 32.7529 24.9429 146.5492 -98.2641 -54.0555 65.5982 -174.9613 57.0773 176.731 -63.8285 -171.2625 -51.6088 67.8317 57.9792 -62.5779 177.2084 -63.1366 176.3063 56.0926 -179.0977 60.3452 -59.8685 57.9789 -62.5782 177.2081 -63.1367 176.3061 56.0924 -179.098 60.3448 -59.8688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7451 LenP2D= 23492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.81D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00272 0.00358 0.00392 0.00450 0.00453 0.00548 0.00573 0.01385 0.01468 0.02254 0.02307 0.03330 0.03513 0.03899 0.04065 0.04782 0.04856 0.04870 0.05068 0.05439 0.05556 0.05573 0.05593 0.05615 0.05633 0.05661 0.05804 0.05853 0.07817 0.08242 0.08496 0.08552 0.09609 0.09856 0.12163 0.12314 0.14937 0.15701 0.15936 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16029 0.16095 0.16858 0.18255 0.19058 0.19598 0.21423 0.21937 0.24586 0.24996 0.25000 0.25000 0.25006 0.25048 0.25807 0.28252 0.29583 0.29920 0.30015 0.30182 0.30895 0.31198 0.32156 0.32217 0.32297 0.32465 0.32620 0.32814 0.33043 0.33267 0.33496 0.33779 0.33783 0.33865 0.33900 0.33919 0.34036 0.34040 0.34045 0.34059 0.34141 0.34215 0.41500 0.42792 0.47293 0.54305 0.55653 0.96840 1.03856 RFO step: Lambda=-3.03325281D-08. 1 2 0.00105354 0.00000041 0.00000021 0.00000001 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 A58 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 2.88391 2.57782 2.88392 2.57782 2.84120 2.73232 2.73231 2.34014 2.34014 2.89744 2.89450 2.09204 2.89745 2.89447 2.09205 2.91450 2.09164 2.09432 2.91451 2.09165 2.09432 2.08608 2.08456 2.08878 2.08608 2.08457 2.08877 2.08512 2.09040 2.08727 2.08510 2.09039 2.08727 2.02398 2.02396 1.90103 1.90102 1.83017 1.88848 1.85632 2.00350 1.94198 1.93373 1.83023 1.88842 1.85632 2.00353 1.94198 1.93370 1.98078 1.89534 1.87049 1.92543 1.92298 1.86442 1.98077 1.89537 1.87048 1.92541 1.92299 1.86442 1.93159 1.93949 1.91293 1.90342 1.89131 1.88384 1.93160 1.93948 1.91293 1.90340 1.89132 1.88385 1.93221 1.94147 1.93453 1.88459 1.88706 1.88193 1.93214 1.94153 1.93452 1.88460 1.88708 1.88192 1.80730 2.27311 2.20277 1.80731 2.27311 2.20276 2.69469 -1.44257 0.63575 -3.13876 -0.00218 2.69531 -1.44192 0.63633 -3.13869 -0.00195 -1.48452 -3.06786 0.07847 -3.06770 0.07849 -1.11952 1.02850 3.03668 3.09387 -1.04130 0.96688 0.88030 3.02832 -1.24669 -1.03995 1.07760 -3.12493 0.99680 3.11435 -1.08818 -3.06860 -0.95105 1.12961 -1.11893 1.02907 3.03726 3.09448 -1.04070 0.96748 0.88093 3.02893 -1.24607 -1.03975 1.07778 -3.12474 0.99705 3.11457 -1.08795 -3.06835 -0.95083 1.12984 1.05047 -1.04501 -3.13869 -1.08092 3.10678 1.01310 -3.13523 1.05247 -1.04121 1.05003 -1.04546 -3.13915 -1.08137 3.10632 1.01263 -3.13568 1.05202 -1.04168 0.00004 -0.00002 0.00004 -0.00002 0.00006 -0.00001 -0.00001 -0.00006 -0.00006 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00004 0.00000 0.00004 0.00000 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 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 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00020 0.00020 0.00018 0.00004 0.00009 0.00022 0.00022 0.00020 0.00009 0.00004 0.00000 0.00009 0.00005 0.00003 0.00008 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00023 -0.00021 -0.00024 -0.00026 -0.00024 -0.00027 -0.00022 -0.00020 -0.00023 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00023 -0.00022 -0.00024 -0.00026 -0.00024 -0.00027 -0.00022 -0.00020 -0.00023 -0.00010 -0.00011 -0.00012 -0.00011 -0.00013 -0.00013 -0.00011 -0.00013 -0.00013 -0.00010 -0.00011 -0.00012 -0.00011 -0.00013 -0.00013 -0.00011 -0.00013 -0.00013 0.00011 -0.00003 0.00012 -0.00004 0.00010 -0.00001 -0.00001 -0.00005 -0.00005 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00007 0.00009 -0.00006 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00004 -0.00003 -0.00010 0.00010 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00005 0.00004 -0.00007 0.00000 -0.00003 0.00000 0.00004 0.00004 -0.00006 0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00006 0.00000 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00083 0.00086 0.00080 -0.00011 -0.00012 -0.00069 -0.00066 -0.00063 -0.00022 -0.00016 0.00020 0.00001 0.00002 0.00000 -0.00006 -0.00009 -0.00006 -0.00003 -0.00008 -0.00004 -0.00002 -0.00011 -0.00007 -0.00005 0.00031 0.00030 0.00031 0.00031 0.00029 0.00030 0.00037 0.00036 0.00037 -0.00001 0.00002 0.00005 -0.00009 -0.00005 -0.00003 -0.00011 -0.00008 -0.00005 0.00037 0.00036 0.00038 0.00034 0.00033 0.00034 0.00036 0.00035 0.00037 -0.00006 -0.00011 -0.00008 -0.00008 -0.00013 -0.00010 -0.00006 -0.00011 -0.00008 -0.00010 -0.00015 -0.00012 -0.00011 -0.00015 -0.00013 -0.00011 -0.00015 -0.00012 0.00015 -0.00003 0.00016 -0.00004 0.00017 -0.00001 -0.00001 -0.00006 -0.00006 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00006 0.00008 -0.00008 -0.00006 -0.00003 -0.00003 -0.00003 0.00005 0.00007 -0.00004 -0.00012 0.00009 -0.00004 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00005 0.00006 -0.00009 0.00000 -0.00002 -0.00001 0.00004 0.00007 -0.00008 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00007 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00006 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00103 0.00106 0.00099 -0.00007 -0.00003 -0.00047 -0.00044 -0.00043 -0.00012 -0.00012 0.00020 0.00011 0.00007 0.00003 0.00003 -0.00011 -0.00004 -0.00002 -0.00008 -0.00001 0.00001 -0.00013 -0.00006 -0.00004 0.00008 0.00008 0.00007 0.00005 0.00005 0.00004 0.00015 0.00015 0.00014 -0.00003 0.00003 0.00005 -0.00009 -0.00002 -0.00001 -0.00014 -0.00007 -0.00005 0.00014 0.00015 0.00013 0.00007 0.00008 0.00007 0.00014 0.00015 0.00014 -0.00016 -0.00022 -0.00020 -0.00019 -0.00026 -0.00024 -0.00017 -0.00023 -0.00021 -0.00020 -0.00026 -0.00024 -0.00022 -0.00028 -0.00026 -0.00022 -0.00028 -0.00025 2.88405 2.57779 2.88407 2.57779 2.84137 2.73230 2.73230 2.34008 2.34009 2.89746 2.89446 2.09204 2.89744 2.89446 2.09206 2.91451 2.09163 2.09433 2.91451 2.09164 2.09432 2.08608 2.08456 2.08878 2.08608 2.08456 2.08877 2.08511 2.09038 2.08727 2.08510 2.09036 2.08727 2.02404 2.02404 1.90095 1.90096 1.83014 1.88845 1.85629 2.00355 1.94204 1.93369 1.83010 1.88851 1.85628 2.00357 1.94201 1.93369 1.98076 1.89534 1.87054 1.92549 1.92289 1.86442 1.98074 1.89536 1.87052 1.92548 1.92292 1.86442 1.93163 1.93947 1.91295 1.90341 1.89129 1.88383 1.93163 1.93946 1.91298 1.90340 1.89128 1.88383 1.93220 1.94146 1.93455 1.88465 1.88702 1.88191 1.93213 1.94151 1.93454 1.88466 1.88705 1.88189 1.80730 2.27309 2.20278 1.80731 2.27310 2.20277 2.69573 -1.44151 0.63673 -3.13883 -0.00221 2.69484 -1.44235 0.63590 -3.13882 -0.00207 -1.48432 -3.06776 0.07854 -3.06767 0.07851 -1.11963 1.02846 3.03666 3.09379 -1.04131 0.96689 0.88017 3.02825 -1.24673 -1.03987 1.07768 -3.12486 0.99685 3.11440 -1.08814 -3.06844 -0.95089 1.12975 -1.11897 1.02910 3.03731 3.09439 -1.04073 0.96748 0.88079 3.02885 -1.24612 -1.03961 1.07792 -3.12461 0.99712 3.11465 -1.08788 -3.06821 -0.95067 1.12998 1.05032 -1.04523 -3.13890 -1.08111 3.10653 1.01286 -3.13540 1.05224 -1.04143 1.04983 -1.04572 -3.13939 -1.08159 3.10604 1.01237 -3.13589 1.05174 -1.04193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.003887 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.609902e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 15 8 16 4 15 16 15 16 9 11 17 10 12 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.5261 1.3641 1.5261 1.3641 1.5035 1.4459 1.4459 1.2383 1.2383 1.5333 1.5317 1.1071 1.5333 1.5317 1.1071 1.5423 1.1068 1.1083 1.5423 1.1069 1.1083 1.1039 1.1031 1.1053 1.1039 1.1031 1.1053 1.1034 1.1062 1.1045 1.1034 1.1062 1.1045 -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 = -0.0001|-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 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 7 8 4 3 1 1 1 9 9 11 2 2 2 10 10 12 7 7 7 13 13 19 8 8 8 14 14 21 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 10 10 10 32 32 33 1 1 3 2 2 4 1 2 3 4 7 7 7 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 15 15 15 16 16 16 15 16 15 16 9 11 17 11 17 17 10 12 18 12 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 5 5 4 6 6 115.9658 115.9645 108.9211 108.9203 104.861 108.2018 106.3591 114.7921 111.2672 110.7945 104.8642 108.1982 106.3596 114.7936 111.2675 110.7927 113.4901 108.595 107.1712 110.319 110.1784 106.8236 113.4895 108.5965 107.1707 110.3178 110.1794 106.8233 110.6717 111.1247 109.6029 109.0581 108.3641 107.9362 110.6727 111.1241 109.6028 109.0568 108.3645 107.9368 110.7077 111.2382 110.8404 107.9788 108.1204 107.8268 110.7036 111.2412 110.8399 107.9797 108.122 107.8258 103.5504 130.2393 126.2096 103.5511 130.2393 126.2089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 7 7 16 16 16 8 8 15 4 4 3 3 1 1 1 11 11 11 17 17 17 1 1 1 9 9 9 17 17 17 2 2 2 12 12 12 18 18 18 2 2 2 10 10 10 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 7 7 7 15 15 8 8 8 16 16 4 15 15 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 11 17 3 5 10 12 18 4 6 16 1 5 2 6 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 154.3946 -82.6529 36.4255 -179.8378 -0.1247 154.4301 -82.6158 36.459 -179.834 -0.1119 -85.0567 -175.7756 4.4958 -175.766 4.4969 -64.1437 58.9286 173.989 177.2656 -59.6621 55.3983 50.4374 173.5097 -71.4299 -59.5846 61.742 -179.0452 57.1126 178.4391 -62.348 -175.8176 -54.491 64.7218 -64.1102 58.9613 174.0219 177.3006 -59.6279 55.4327 50.4733 173.5448 -71.3946 -59.5731 61.7521 -179.0347 57.1265 178.4517 -62.3351 -175.8035 -54.4783 64.7349 60.1877 -59.8747 -179.8339 -61.9321 178.0055 58.0463 -179.6354 60.3022 -59.657 60.1623 -59.9005 -179.8603 -61.9581 177.9791 58.0193 -179.661 60.2762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1033999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.1,12.1/rA:34OOOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s7;s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382015 0.000000 2.191275 3.438833 0.000000 3.438831 2.191276 1.415746 0.000000 2.312788 4.058847 2.335686 2.581377 0.000000 4.058851 2.312789 2.581377 2.335685 3.411992 0.000000 1.501555 6.528748 3.609424 4.706098 2.817723 5.172783 0.000000 6.528749 1.501555 4.706102 3.609425 5.172774 2.817726 7.599521 0.000000 2.333386 7.600385 4.469499 5.756532 4.226754 5.967902 1.528306 8.614010 0.000000 7.600381 2.333386 5.756532 4.469498 5.967889 4.226757 8.614003 1.528306 9.759788 0.000000 2.434293 7.067794 4.238159 5.145521 3.169982 6.136164 1.514580 8.274242 2.561113 9.093030 0.000000 7.067806 2.434296 5.145533 4.238167 6.136163 3.169987 8.274253 1.514581 9.093050 2.561113 9.079662 0.000000 3.124151 7.798279 4.979247 6.233229 4.790304 5.851661 2.532735 8.592395 1.523692 9.858174 3.861680 8.969265 0.000000 7.798271 3.124153 6.233227 4.979246 5.851646 4.790309 8.592383 2.532735 9.858167 1.523692 8.969240 3.861679 9.967947 0.000000 1.353400 4.158657 1.417814 2.286201 1.201937 3.165446 2.427440 5.350525 3.594303 6.325353 3.044150 6.049471 4.206520 6.478685 0.000000 4.158661 1.353400 2.286202 1.417814 3.165450 1.201938 5.350531 2.427441 6.325362 3.594304 6.049468 3.044152 6.478697 4.206525 3.032770 0.000000 2.109909 6.341465 3.881307 4.794802 2.597046 4.916513 1.111293 7.262004 2.220903 8.267696 2.192303 8.032570 2.630316 8.110780 2.577478 5.201458 0.000000 6.341466 2.109911 4.794804 3.881308 4.916502 2.597053 7.262004 1.111293 8.267703 2.220903 8.032559 2.192304 8.110792 2.630313 5.201449 2.577483 6.782558 0.000000 2.317856 7.565054 4.235819 5.610845 4.543283 5.982227 2.162896 8.649074 1.114235 9.819876 2.995686 8.992894 2.169907 10.074282 3.670999 6.281057 3.063834 8.427422 0.000000 3.262112 8.580046 5.438843 6.692119 4.988688 7.029065 2.171575 9.624684 1.107992 10.717936 2.646253 10.159150 2.173948 10.739888 4.483309 7.337381 2.820154 9.266720 1.769925 0.000000 7.565046 2.317853 5.610841 4.235814 5.982212 4.543282 8.649062 2.162895 9.819871 1.114235 8.992868 2.995688 10.074283 2.169909 6.281046 3.670995 8.427410 3.063832 9.794383 10.754604 0.000000 8.580043 3.262110 6.692119 5.438841 7.029053 4.988689 9.624679 2.171574 10.717939 1.107991 10.159131 2.646249 10.739898 2.173950 7.337372 4.483308 9.266715 2.820154 10.754613 11.701798 1.769926 0.000000 2.654198 7.351875 4.309643 5.279547 3.754081 6.520937 2.179018 8.655861 2.828724 9.465976 1.098039 9.365383 4.303053 9.468742 3.384129 6.344857 3.110712 8.538683 2.867768 2.845693 9.255147 10.524355 0.000000 2.737486 6.503341 4.064500 4.694832 2.604300 5.880324 2.171259 7.726700 3.512339 8.402514 1.101713 8.663115 4.674560 8.179590 2.827407 5.633300 2.500148 7.512988 3.929141 3.713288 8.270106 9.492057 1.767923 0.000000 3.410251 8.039326 5.304036 6.189323 4.038161 7.064408 2.173392 9.194803 2.873288 9.988808 1.096804 10.048943 4.088184 9.756383 4.055469 7.034066 2.605091 8.880189 3.500849 2.552151 9.928092 11.060848 1.772154 1.767307 0.000000 7.351898 2.654206 5.279571 4.309661 6.520946 3.754091 8.655883 2.179018 9.466006 2.828719 9.365392 1.098038 9.468776 4.303049 6.344872 3.384136 8.538702 3.110713 9.255184 10.524385 2.867768 2.845679 9.533576 8.939589 10.382477 0.000000 6.503355 2.737485 4.694843 4.064505 5.880325 2.604303 7.726716 2.171260 8.402538 3.512338 8.663119 1.101713 8.179619 4.674560 5.633303 2.827405 7.513004 2.500152 8.270136 9.492081 3.929139 3.713285 8.939584 8.370553 9.629700 1.767923 0.000000 8.039334 3.410253 6.189332 5.304043 7.064402 4.038162 9.194810 2.173393 9.988824 2.873291 10.048938 1.096804 9.756404 4.088181 7.034063 4.055468 8.880194 2.605087 9.928115 11.060863 3.500856 2.552152 10.382465 9.629690 10.989885 1.772154 1.767307 0.000000 2.883394 6.993621 4.359936 5.576177 4.447203 4.928171 2.785934 7.704425 2.178376 9.033388 4.269968 7.990951 1.099092 9.233851 3.784956 5.659675 2.763429 7.225365 2.541892 3.095925 9.290759 9.866419 4.709294 4.921115 4.711783 8.511821 7.161445 8.750169 0.000000 3.720728 8.124181 5.572185 6.704570 4.953708 6.194174 2.833540 8.827942 2.186828 10.048389 4.070962 9.319280 1.095887 10.006512 4.621192 6.854119 2.545601 8.232142 3.099126 2.542211 10.344127 10.935325 4.725318 4.796640 4.091916 9.911301 8.574421 10.051422 1.770901 0.000000 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6.366908 2.158312 9.089270 1.106847 10.250779 2.820239 9.593355 2.188452 10.101903 3.974346 6.726564 3.090211 8.746922 0.000000 3.387391 8.590152 5.576507 6.879734 4.936402 6.850322 2.140671 9.519366 1.108267 10.604465 2.765179 10.194055 2.187719 10.263315 4.521251 7.321357 2.570291 9.005191 1.778604 0.000000 8.023816 2.620797 6.105065 4.655278 6.368192 4.787241 9.090284 2.158340 10.251124 1.106853 9.595387 2.820021 10.101564 2.188443 6.727451 3.974711 8.747853 3.090266 10.613037 11.109085 0.000000 8.590278 3.387461 6.879814 5.576605 6.850722 4.936445 9.519639 2.140668 10.604041 1.108266 10.195263 2.765457 10.262161 2.187734 7.321596 4.521309 9.005389 2.570047 11.108326 11.406928 1.778605 0.000000 2.720889 7.650738 4.471689 5.609087 4.034288 6.658652 2.181402 8.924239 2.831750 9.779206 1.103907 9.718357 4.284592 9.351569 3.571225 6.587586 3.102672 8.720950 2.620546 3.094481 10.025685 10.763367 0.000000 2.745294 6.690694 4.124449 4.901032 2.829600 5.944803 2.186509 7.899635 3.532133 8.581202 1.103102 8.909493 4.755689 7.952845 2.925750 5.775150 2.507152 7.647855 3.816260 3.782760 8.895452 9.557047 1.797410 0.000000 3.444628 8.165643 5.378931 6.386504 4.152384 7.041024 2.168848 9.273096 2.855851 10.060909 1.105333 10.223252 4.264956 9.439719 4.125272 7.118710 2.550417 8.886320 3.215867 2.587252 10.466735 10.977522 1.791430 1.785938 0.000000 7.649691 2.720731 5.608218 4.471217 6.658211 4.033186 8.923290 2.181402 9.777480 2.831887 9.718220 1.103907 9.349471 4.284533 6.586839 3.570543 8.720060 3.102654 10.023425 10.761954 2.620423 3.095118 10.022089 9.270809 10.677538 0.000000 6.689538 2.745297 4.900389 4.124202 5.943935 2.828362 7.898372 2.186494 8.579149 3.532144 8.908933 1.103106 7.950446 4.755679 5.774248 2.925199 7.646622 2.507032 8.892893 9.555267 3.816179 3.782910 9.270389 8.621436 9.821028 1.797398 0.000000 8.164980 3.444579 6.386096 5.378751 7.040721 4.151788 9.272456 2.168833 10.059433 2.855765 10.223389 1.105330 9.437730 4.265106 7.118279 4.124967 8.885752 2.550467 10.464726 10.976412 3.215339 2.587414 10.677765 9.821774 11.085677 1.791432 1.785946 0.000000 2.629148 6.768151 3.980807 5.309695 4.368450 4.664263 2.840667 7.526306 2.190804 8.864390 4.287221 7.840164 1.103397 8.943215 3.553191 5.405675 3.097346 7.052909 2.549915 3.106871 9.356717 9.562946 4.529176 4.951798 4.832373 8.424796 7.017721 8.575707 0.000000 3.417920 7.458721 5.053399 6.212352 4.560014 5.331009 2.847587 8.066386 2.199623 9.297747 4.267841 8.588676 1.106191 9.152429 4.183285 6.157018 2.602887 7.396150 3.113867 2.547437 9.942740 9.933896 4.833035 4.946258 4.451063 9.315527 7.862757 9.216046 1.787355 0.000000 3.944381 8.510694 5.662735 7.027145 5.743547 6.379724 3.525646 9.228667 2.193343 10.546891 4.768639 9.561209 1.104535 10.538056 5.053685 7.153678 3.803995 8.677196 2.527720 2.536480 11.085853 11.218056 4.962476 5.669471 4.959772 10.183552 8.722631 10.243999 1.787617 1.786549 0.000000 6.768926 2.628496 5.309723 3.980394 4.665518 4.368989 7.527587 2.840400 8.865236 2.190749 7.842311 4.286846 8.943426 1.103389 5.406428 3.553144 7.054180 3.097417 9.357260 9.564291 2.550007 3.106840 8.427067 7.020281 8.577927 4.528646 4.951400 4.832165 8.421795 8.679191 10.014123 0.000000 7.459585 3.417764 6.212750 5.053343 5.331854 4.561164 8.067561 2.847826 9.298521 2.199661 8.590516 4.268211 9.152588 1.106186 6.157768 4.183701 7.397319 2.603418 9.943214 9.935164 3.113880 2.547333 9.317480 7.864975 9.217862 4.833303 4.946590 4.451645 8.679167 8.696443 10.188421 1.787354 0.000000 8.511485 3.944022 7.027243 5.662472 6.380913 5.744207 9.229976 3.525644 10.547739 2.193340 9.563407 4.768666 10.538199 1.104535 7.154435 5.053790 8.678521 3.804276 11.086375 11.219461 2.527531 2.536661 10.185864 8.725257 10.246303 4.962413 5.669474 4.959958 10.014008 10.188412 11.594939 1.787629 1.786534 0.000000 1.1290885 0.1897893 0.1790496 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7474 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.24D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -841.607115010624 -841.412514954837 0.194600055787 -841.918763855965 -0.506248901128 -841.962581064369 -0.043817208404 -842.073145413699 -0.110564349330 -842.098181151656 -0.025035737956 -842.099995179970 -0.001814028314 -842.100089186964 -0.000094006994 -842.100091390488 -0.000002203523 -842.100074228513 0.000017161974 -842.100074259026 -0.000000030512 -842.100074347503 -0.000000088478 -842.100074426657 -0.000000079154 -842.100074435007 -0.000000008350 -842.100074435171 -0.000000000164 -842.100074435182 -0.000000000011 -842.100074435202 -0.000000000020 -842.100074435 17 8.392094181243e+02 -4.304307253604e+03 1.457060569119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90933279e-05 -5.57671028e-01 1.33147807e-03 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 8 8 8 8 8 8 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 -0.005013353 0.006140817 -0.008072534 0.005013926 0.006179519 0.008046287 0.036422043 0.012970459 -0.019440795 -0.036421281 0.013065166 0.019378587 -0.020777330 -0.036799021 0.042715721 0.020774599 -0.037001467 -0.042540467 0.003536099 0.005830002 -0.004031916 -0.003539334 0.005844407 0.004008591 0.011396999 0.001530289 0.000800784 -0.011398177 0.001529347 -0.000810616 -0.003451909 0.000924410 0.013403649 0.003454491 0.000862302 -0.013411098 -0.000115348 -0.001568240 -0.008217029 0.000114723 -0.001525473 0.008219402 0.022933984 0.021245183 -0.029947224 -0.022931456 0.021385640 0.029847179 0.004160149 0.002048217 0.000515022 -0.004159055 0.002046026 -0.000526569 -0.001456117 -0.004350239 0.004440672 -0.000755872 -0.002125177 0.000864871 0.001455634 -0.004371705 -0.004419935 0.000756349 -0.002129476 -0.000855551 0.002423086 0.003561415 -0.003982832 -0.001472794 -0.001240543 0.000845634 0.004282574 -0.003950339 0.000179426 -0.002423060 0.003579779 0.003967313 0.001472080 -0.001244530 -0.000840138 -0.004281858 -0.003951017 -0.000159289 -0.003984536 0.000961277 -0.001207704 0.000854746 -0.005676967 0.003401350 0.003933367 0.000469142 -0.004035145 0.003984511 0.000965762 0.001202855 -0.000854915 -0.005692423 -0.003372963 -0.003932967 0.000487460 0.004034460 0.042715721 0.012664091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.119600316592 -842.119633709785 -0.000033393193 -842.119632147533 0.000001562252 -842.119633974153 -0.000001826621 -842.119634010813 -0.000000036660 -842.119634025792 -0.000000014979 -842.119634029222 -0.000000003431 -842.119634029315 -0.000000000093 -842.119634029297 0.000000000018 -842.119634029 9 8.382846189851e+02 -4.280580132152e+03 1.445907301488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 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 -18.865565 -18.865560 -18.822944 -18.822943 -18.779947 -18.779946 -10.078907 -10.078900 -9.976845 -9.976841 -9.908159 -9.908155 -9.900001 -9.899993 -9.886115 -9.886111 -1.086097 -1.040285 -1.003330 -0.959915 -0.959473 -0.877001 -0.745294 -0.738865 -0.671187 -0.669740 -0.619846 -0.594392 -0.573765 -0.552075 -0.523677 -0.507426 -0.498493 -0.469369 -0.440138 -0.435526 -0.428952 -0.421922 -0.402041 -0.401545 -0.396272 -0.393352 -0.388888 -0.382325 -0.375170 -0.366009 -0.364892 -0.347040 -0.341792 -0.324836 -0.324831 -0.316732 -0.316643 -0.306591 -0.306119 -0.298811 -0.298214 -0.280960 -0.278351 -0.269751 -0.269165 -0.258307 -0.253385 -0.107283 -0.037010 -0.036335 0.027557 0.043220 0.067585 0.076809 0.085889 0.086375 0.101571 0.111814 0.118875 0.119203 0.124447 0.125053 0.139811 0.140437 0.157104 0.159284 0.161719 0.161735 0.172844 0.173002 0.180746 0.183788 0.188497 0.191653 0.192689 0.194685 0.202961 0.203840 0.207407 0.208083 0.232728 0.241560 0.249705 0.255802 0.266307 0.267218 0.285090 0.289192 0.292900 0.297908 0.320357 0.327849 0.331406 0.335272 0.341982 0.351164 0.354486 0.362556 0.374482 0.386304 0.405216 0.413403 0.420487 0.431713 0.454461 0.467511 0.473766 0.491372 0.492930 0.503469 0.504398 0.544955 0.586805 0.587549 0.596614 0.617262 0.628895 0.688511 0.702440 0.713709 0.737788 0.784059 0.802593 0.804080 0.821155 0.837288 0.842106 0.852130 0.854665 0.867862 0.890578 0.929234 0.934850 0.942341 0.974529 0.979939 0.984085 1.005675 1.019733 1.041663 1.046500 1.048527 1.085860 1.086699 1.097720 1.099566 1.119471 1.125381 1.145135 1.150980 1.181627 1.184999 1.194467 1.225324 1.253438 1.307028 1.354549 1.367655 1.578992 1.618691 1.645358 1.688546 1.725807 1.731509 22.317578 22.347992 22.458260 22.464583 22.590624 22.591370 22.619327 22.620540 22.650515 22.651329 41.432725 41.440395 41.494608 41.499501 41.508154 41.518066 29.116103 29.116465 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1.576194 1.861013 1.707076 1.584364 1.463267 2.488551 1.764658 2.001163 2.511150 2.217100 2.491163 2.836596 2.361682 2.790848 2.091317 1.784801 1.734706 2.650233 2.719851 2.383065 2.614651 2.418063 2.460461 2.637603 2.848567 2.578812 2.509677 2.492488 2.803758 2.736752 2.827566 2.801556 2.585021 2.868812 2.909445 2.804842 2.914774 2.877418 2.941526 3.086831 3.077225 3.037795 2.885403 2.885549 2.661239 2.612774 2.826805 2.619603 2.603876 2.634001 2.606020 2.567378 2.592781 2.681034 2.681343 2.823103 3.162926 2.704845 2.766092 2.842513 2.804092 2.804294 2.946254 5.198886 5.061920 5.064496 5.052432 5.277983 5.396375 57.396526 57.395322 57.415286 57.415267 57.404363 57.404503 57.382103 57.381288 57.379447 57.380146 105.846884 105.845948 105.845802 105.844174 105.847777 105.840920 8.382846189851D+02 PT3053.100S Thu Oct 5 04:11:36 2017 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 O O O O O O C C C C C C C C C C H H H H H H H 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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0.50821 0.24433 0.51019 0.28241 0.51067 0.27197 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 O O O O O O 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 -0.260092 -0.260109 -0.144912 -0.144912 -0.235474 -0.235479 0.022819 0.022835 -0.371779 -0.371806 -0.695454 -0.695479 -0.685010 -0.685002 0.350414 0.350436 0.235289 0.235283 0.218376 0.197226 0.218348 0.197238 0.228346 0.250149 0.217903 0.228348 0.250187 0.217899 0.247440 0.207395 0.217365 0.247455 0.207397 0.217362 0.00000 1.27408482e-04 -7.32814930e-01 1.36749311e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -1.8626 0.0035 1.8626 -61.1142 -100.5708 -97.1120 0.0179 7.4810 0.0080 25.1514 -14.3051 -10.8463 0.0179 7.4810 0.0080 0.0137 -133.4893 0.2225 0.0228 -52.0745 0.1111 -0.0267 -36.4949 0.1265 6.5222 -6150.2818 -574.9158 -959.1005 -0.0645 -31.7729 -0.1996 -0.5040 -126.6386 -0.5339 -1238.1668 -1234.3634 -251.6107 -0.0106 -28.7015 -0.1534 0 -842.119634 9.772E-9 1.789E-5 18.6994781,-10.6354983,-8.0639798,0.0132846,5.5619444,0.0059429 C01 [X(C10H18O6)] 0.0001274 -0.7328149 0.0013675 @ -0.000046661 0.000014222 -0.000005176 0.000048698 0.000009011 0.000019011 0.000060911 0.000000903 -0.000020798 -0.000059785 -0.000002003 0.000024084 0.000023984 0.000039205 -0.000038889 -0.000022301 0.000033042 0.000044492 0.000038066 -0.000022950 0.000026628 -0.000038241 -0.000014356 -0.000033919 -0.000003361 0.000018991 -0.000006291 0.000011323 0.000019133 0.000007514 -0.000006605 -0.000004923 -0.000017737 -0.000000167 -0.000009004 0.000010453 -0.000008776 -0.000013782 0.000003491 0.000009502 -0.000013170 -0.000003995 -0.000019622 -0.000032121 0.000022270 0.000014646 -0.000021057 -0.000031731 -0.000004893 0.000002248 0.000002986 0.000006012 -0.000000051 -0.000001278 0.000002648 -0.000003337 0.000003781 0.000002896 -0.000007237 -0.000005970 -0.000002116 -0.000002552 -0.000004708 -0.000001435 -0.000007064 0.000005473 -0.000000416 -0.000000640 0.000004178 0.000000114 -0.000001366 0.000000075 0.000001060 0.000003631 0.000002293 -0.000000882 -0.000000856 -0.000003170 -0.000002659 -0.000003204 0.000001102 -0.000002140 0.000004675 -0.000004547 0.000005032 0.000002329 -0.000000426 0.000009098 0.000005108 0.000000193 -0.000002315 -0.000000057 -0.000002844 -0.000004213 0.000002112 0.000000199 -0.000009351 0.000005297 0.000000220 0.000001949 -0.000000176 0.000003037 216.1033999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.1,12.1/rA:34OOOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s7;s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000089245 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1033999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.1,12.1/rA:34OOOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s7;s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;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-26883.inp" -scrdir="/scratch/" chk=000089245-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 000089245 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 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| 0.000144 0.000040 0.075985 0.029682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.751464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.2685772642 196 456 196 63 63 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 34 34 34 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 0 216.1033999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.1,12.1/rA:34OOOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s7;s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463461 0.000000 2.208089 3.552410 0.000000 3.552417 2.208099 1.503500 0.000000 2.361527 4.067852 2.395730 2.699950 0.000000 4.067683 2.361528 2.699919 2.395722 3.272489 0.000000 1.526096 6.604128 3.652049 4.844203 2.864224 5.135676 0.000000 6.604053 1.526104 4.844181 3.652056 5.135787 2.864202 7.645196 0.000000 2.424892 7.686956 4.572854 5.933804 4.258602 5.927911 1.533258 8.648650 0.000000 7.687358 2.424954 5.934003 4.573005 5.928668 4.258862 8.649281 1.533263 9.789426 0.000000 2.476975 7.245926 4.328669 5.369936 3.351343 6.182267 1.531702 8.422975 2.581970 9.248438 0.000000 7.245139 2.476915 5.369410 4.328422 6.181846 3.350515 8.422207 1.531689 9.246902 2.581984 9.318703 0.000000 2.967365 7.531705 4.721977 6.045410 4.644896 5.460736 2.571896 8.287782 1.542289 9.559649 3.955918 8.724477 0.000000 7.532440 2.967057 6.045602 4.721823 5.461776 4.645598 8.288915 2.571894 9.560305 1.542292 8.726442 3.955934 9.491815 0.000000 1.364125 4.219500 1.445879 2.400188 1.238349 3.129416 2.452094 5.398349 3.648519 6.389123 3.151874 6.186242 4.003486 6.185834 0.000000 4.219424 1.364125 2.400177 1.445879 3.129451 1.238349 5.398318 2.452083 6.388620 3.648694 6.186803 3.151427 6.185121 4.003664 3.062426 0.000000 2.122795 6.346386 3.898424 4.874108 2.531001 4.823409 1.107060 7.236532 2.192674 8.195347 2.185335 8.115464 2.776040 7.742326 2.542841 5.187124 0.000000 6.346428 2.122812 4.874271 3.898496 4.823393 2.531373 7.236578 1.107066 8.194774 2.192687 8.116199 2.185306 7.741206 2.776297 5.187206 2.543012 6.702992 0.000000 2.620412 8.023094 4.654751 6.104613 4.786997 6.366907 2.158312 9.089270 1.106847 10.250779 2.820239 9.593355 2.188452 10.101903 3.974346 6.726564 3.090211 8.746922 0.000000 3.387390 8.590152 5.576506 6.879734 4.936402 6.850322 2.140671 9.519366 1.108267 10.604466 2.765179 10.194055 2.187719 10.263315 4.521251 7.321357 2.570290 9.005190 1.778604 0.000000 8.023816 2.620797 6.105065 4.655277 6.368192 4.787242 9.090283 2.158340 10.251124 1.106853 9.595386 2.820021 10.101564 2.188443 6.727451 3.974711 8.747853 3.090266 10.613037 11.109085 0.000000 8.590278 3.387462 6.879815 5.576604 6.850721 4.936445 9.519639 2.140668 10.604040 1.108266 10.195262 2.765457 10.262161 2.187734 7.321595 4.521309 9.005389 2.570047 11.108326 11.406928 1.778606 0.000000 2.720889 7.650738 4.471688 5.609087 4.034288 6.658651 2.181401 8.924239 2.831750 9.779207 1.103906 9.718357 4.284591 9.351569 3.571225 6.587587 3.102671 8.720950 2.620545 3.094481 10.025685 10.763367 0.000000 2.745295 6.690693 4.124449 4.901032 2.829601 5.944802 2.186509 7.899635 3.532134 8.581203 1.103102 8.909493 4.755690 7.952845 2.925751 5.775150 2.507152 7.647855 3.816260 3.782761 8.895452 9.557046 1.797410 0.000000 3.444628 8.165644 5.378931 6.386505 4.152384 7.041024 2.168849 9.273096 2.855852 10.060910 1.105334 10.223253 4.264957 9.439720 4.125273 7.118711 2.550417 8.886320 3.215868 2.587252 10.466735 10.977522 1.791430 1.785939 0.000000 7.649692 2.720732 5.608219 4.471217 6.658211 4.033186 8.923290 2.181403 9.777480 2.831887 9.718220 1.103908 9.349472 4.284534 6.586839 3.570543 8.720061 3.102655 10.023425 10.761954 2.620424 3.095118 10.022089 9.270810 10.677539 0.000000 6.689537 2.745297 4.900389 4.124201 5.943934 2.828362 7.898372 2.186493 8.579149 3.532145 8.908932 1.103106 7.950446 4.755679 5.774247 2.925198 7.646621 2.507032 8.892892 9.555266 3.816180 3.782910 9.270388 8.621436 9.821028 1.797399 0.000000 8.164980 3.444579 6.386097 5.378751 7.040721 4.151788 9.272456 2.168833 10.059433 2.855765 10.223388 1.105330 9.437730 4.265105 7.118278 4.124966 8.885752 2.550467 10.464726 10.976412 3.215339 2.587414 10.677765 9.821774 11.085678 1.791432 1.785947 0.000000 2.629148 6.768151 3.980807 5.309695 4.368449 4.664263 2.840667 7.526305 2.190804 8.864390 4.287221 7.840164 1.103397 8.943214 3.553191 5.405675 3.097346 7.052908 2.549916 3.106871 9.356716 9.562946 4.529175 4.951798 4.832373 8.424797 7.017720 8.575706 0.000000 3.417920 7.458721 5.053399 6.212353 4.560014 5.331010 2.847587 8.066386 2.199623 9.297748 4.267841 8.588676 1.106191 9.152429 4.183285 6.157018 2.602887 7.396150 3.113867 2.547437 9.942740 9.933896 4.833034 4.946259 4.451063 9.315528 7.862757 9.216047 1.787355 0.000000 3.944381 8.510694 5.662735 7.027145 5.743547 6.379723 3.525647 9.228666 2.193343 10.546891 4.768640 9.561208 1.104535 10.538056 5.053685 7.153678 3.803996 8.677196 2.527720 2.536480 11.085853 11.218055 4.962476 5.669472 4.959773 10.183553 8.722630 10.243998 1.787617 1.786549 0.000000 6.768926 2.628496 5.309723 3.980394 4.665517 4.368988 7.527587 2.840401 8.865236 2.190749 7.842311 4.286846 8.943426 1.103389 5.406427 3.553144 7.054180 3.097416 9.357259 9.564291 2.550006 3.106840 8.427067 7.020281 8.577927 4.528646 4.951400 4.832165 8.421794 8.679191 10.014123 0.000000 7.459585 3.417764 6.212750 5.053343 5.331854 4.561164 8.067560 2.847826 9.298521 2.199661 8.590516 4.268211 9.152588 1.106186 6.157768 4.183701 7.397319 2.603418 9.943214 9.935164 3.113880 2.547333 9.317479 7.864974 9.217862 4.833304 4.946590 4.451645 8.679166 8.696443 10.188421 1.787354 0.000000 8.511485 3.944022 7.027243 5.662472 6.380913 5.744207 9.229975 3.525644 10.547739 2.193339 9.563406 4.768666 10.538199 1.104535 7.154434 5.053790 8.678521 3.804276 11.086374 11.219461 2.527530 2.536660 10.185863 8.725256 10.246303 4.962413 5.669474 4.959958 10.014007 10.188412 11.594938 1.787629 1.786533 0.000000 C10H18O6 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 0 216.1033999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.1,12.1/rA:34OOOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s7;s8;s7;s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1290886 0.1897893 0.1790496 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7474 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.24D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 187 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -841.628426210242 -840.853981558299 0.774444651943 -841.634606429783 -0.780624871484 -842.092637636292 -0.458031206509 -842.112540078093 -0.019902441801 -842.118746102879 -0.006206024786 -842.119240819522 -0.000494716644 -842.119341811660 -0.000100992138 -842.119355113630 -0.000013301970 -842.119622986083 -0.000267872453 -842.119622707135 0.000000278948 -842.119623144025 -0.000000436890 -842.119623296079 -0.000000152054 -842.119623307877 -0.000000011798 -842.119623313460 -0.000000005584 -842.119623313958 -0.000000000497 -842.119623313985 -0.000000000027 -842.119623314 17 8.382846632146e+02 -4.280580057886e+03 1.445907194093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203095. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.38D-15 1.00D-09 XBig12= 1.77D+02 4.21D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.38D-15 1.00D-09 XBig12= 1.07D+02 3.93D+00. 102 vectors produced by pass 2 Test12= 8.38D-15 1.00D-09 XBig12= 5.24D-01 1.34D-01. 102 vectors produced by pass 3 Test12= 8.38D-15 1.00D-09 XBig12= 1.60D-04 1.34D-03. 55 vectors produced by pass 4 Test12= 8.38D-15 1.00D-09 XBig12= 1.49D-08 1.60D-05. 7 vectors produced by pass 5 Test12= 8.38D-15 1.00D-09 XBig12= 2.82D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 8.38D-15 1.00D-09 XBig12= 6.33D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.776 -0.540 120.924 0.003 0.001 106.448 256.699 17.797 194.889 0.012 -0.001 197.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1586.900S Thu Oct 5 04:18:22 2017 -18.86557 -18.86556 -18.82295 -18.82295 -18.77995 -18.77995 -10.07891 -10.07891 -9.97684 -9.97684 -9.90816 -9.90815 -9.90000 -9.89999 -9.88611 -9.88611 -1.08610 -1.04029 -1.00333 -0.95992 -0.95948 -0.87700 -0.74529 -0.73886 -0.67119 -0.66974 -0.61985 -0.59439 -0.57376 -0.55207 -0.52368 -0.50743 -0.49850 -0.46937 -0.44014 -0.43553 -0.42895 -0.42192 -0.40204 -0.40155 -0.39627 -0.39335 -0.38889 -0.38232 -0.37517 -0.36601 -0.36489 -0.34704 -0.34179 -0.32484 -0.32483 -0.31673 -0.31664 -0.30659 -0.30612 -0.29881 -0.29821 -0.28096 -0.27835 -0.26975 -0.26917 -0.25831 -0.25339 -0.10728 -0.03702 -0.03634 0.02755 0.04322 0.06758 0.07680 0.08589 0.08637 0.10157 0.11181 0.11887 0.11920 0.12445 0.12505 0.13981 0.14044 0.15709 0.15927 0.16172 0.16173 0.17284 0.17300 0.18074 0.18378 0.18849 0.19165 0.19269 0.19467 0.20296 0.20384 0.20741 0.20808 0.23270 0.24154 0.24970 0.25580 0.26632 0.26722 0.28508 0.28919 0.29289 0.29790 0.32037 0.32785 0.33141 0.33527 0.34199 0.35116 0.35448 0.36255 0.37448 0.38630 0.40522 0.41340 0.42049 0.43171 0.45446 0.46751 0.47376 0.49139 0.49294 0.50347 0.50441 0.54493 0.58680 0.58755 0.59660 0.61726 0.62888 0.68850 0.70243 0.71371 0.73779 0.78406 0.80259 0.80406 0.82116 0.83729 0.84208 0.85212 0.85465 0.86786 0.89056 0.92923 0.93485 0.94233 0.97453 0.97994 0.98408 1.00567 1.01974 1.04166 1.04650 1.04853 1.08586 1.08670 1.09772 1.09956 1.11947 1.12538 1.14514 1.15098 1.18162 1.18498 1.19446 1.22532 1.25344 1.30702 1.35455 1.36766 1.57900 1.61870 1.64537 1.68856 1.72579 1.73150 22.31757 22.34799 22.45826 22.46459 22.59063 22.59137 22.61933 22.62054 22.65052 22.65134 41.43272 41.44039 41.49460 41.49950 41.50815 41.51806 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 O O O O O O 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 -0.260079 -0.260091 -0.144914 -0.144914 -0.235458 -0.235463 0.022874 0.022879 -0.371686 -0.371707 -0.695448 -0.695470 -0.685062 -0.685064 0.350341 0.350360 0.235255 0.235249 0.218360 0.197203 0.218332 0.197215 0.228341 0.250147 0.217901 0.228343 0.250184 0.217897 0.247446 0.207409 0.217372 0.247463 0.207413 0.217371 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 O O O O O O C C C C C C C C C C -0.260079 -0.260091 -0.144914 -0.144914 -0.235458 -0.235463 0.258128 0.258128 0.043877 0.043840 0.000941 0.000954 -0.012834 -0.012816 0.350341 0.350360 0.00000 1.03718533e-04 5.23591682e-04 -7.32775069e-01 1.84775810e+02 -5.40235589e-01 1.20923982e+02 3.37412714e-03 1.32712852e-03 1.06447701e+02 -8.1142 -5.9883 -0.0010 -0.0009 0.0005 5.4227 21.2864 22.4401 27.4805 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 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 19.9834 22.4066 27.3657 53.6478 57.8446 67.9916 94.7540 106.3796 108.1401 139.2748 146.3820 186.5368 201.8768 209.6196 212.3606 227.0347 232.5154 286.9643 296.9283 308.8309 350.4335 377.0099 397.3001 423.8233 462.4841 473.5552 512.9035 642.6934 660.1476 662.7823 677.4211 730.9626 759.7602 798.9246 811.5646 834.2374 844.9715 861.4278 892.8306 930.0695 966.6744 966.7210 992.4675 993.7046 1035.6578 1036.3761 1076.6234 1104.6326 1111.7056 1129.1273 1131.1121 1149.1354 1183.4067 1185.4794 1264.4946 1265.0959 1294.1015 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