Gaussian 09 GINC-KIMIK2072 CBGUSER 000174983 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:9,10,14,17,11,15,12,13,3,16,4,5,8,6,7,18,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1CCC3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s4;s4;s5;s6;s7;s11s13;s8;s8;s12s15;s1s2s16;s3;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25255.inp" -scrdir="/scratch/" chk=000174983.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174983 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 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 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 18 36 18 4 5 19 20 9 10 21 6 11 7 12 8 13 15 16 22 23 24 25 26 27 14 28 17 29 14 30 31 17 32 18 33 34 35 1.3591 0.981 1.2232 1.5461 1.4975 1.0999 1.0955 1.5307 1.5307 1.0971 1.4044 1.3951 1.4152 1.4045 1.4045 1.4044 1.3952 1.4974 1.0931 1.0923 1.0973 1.096 1.0943 1.0949 1.3917 1.0869 1.3952 1.0837 1.3951 1.0855 1.0863 1.3917 1.0869 1.5137 1.0937 1.0987 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 4 5 5 19 3 3 3 9 9 10 3 3 6 5 5 7 6 6 8 7 7 15 4 4 4 22 22 23 4 4 4 25 25 26 5 5 14 6 6 17 7 7 14 11 11 13 8 8 17 8 8 8 18 18 33 12 12 15 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 36 5 19 20 19 20 20 9 10 21 10 21 21 6 11 11 7 12 12 8 13 13 15 16 16 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 17 29 29 14 30 30 13 31 31 17 32 32 18 33 34 33 34 34 15 35 35 2 16 16 111.8547 114.2448 108.527 110.013 108.958 111.5837 102.8487 111.8619 110.184 108.0707 109.6682 108.8308 108.129 122.0136 117.2894 120.697 119.2705 121.4503 119.2791 119.2842 119.267 121.4488 120.6625 122.0416 117.2959 113.4769 111.5666 109.1662 110.4361 106.0181 105.7235 109.9281 112.5222 111.2722 106.8886 107.249 108.7509 120.0288 121.1583 118.8116 120.6712 123.2452 116.0291 120.6916 122.7024 116.5983 120.045 119.9782 119.9766 120.0587 120.9748 118.9664 113.2804 112.4328 108.9024 109.7354 106.8878 105.1244 120.0442 119.9835 119.9702 122.9826 111.659 125.3584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 36 36 5 5 5 19 19 19 20 20 20 4 4 19 19 20 20 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 3 3 11 11 3 3 6 6 5 5 12 12 5 5 7 7 6 6 13 13 6 6 8 8 7 7 16 16 7 7 7 15 15 15 5 5 28 28 6 6 29 29 7 7 30 30 8 8 32 32 8 8 33 33 34 34 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 17 17 17 17 18 18 18 18 18 18 2 16 9 10 21 9 10 21 9 10 21 6 11 6 11 6 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 12 7 12 14 28 14 28 8 13 8 13 17 29 17 29 15 16 15 16 14 30 14 30 17 32 17 32 18 33 34 18 33 34 13 31 13 31 15 35 15 35 11 31 11 31 12 35 12 35 1 2 1 2 1 2 0.0209 179.9493 -55.666 66.6017 -175.4508 -177.4488 -55.1811 62.7664 70.7329 -166.9994 -49.0519 90.04 -89.9964 -148.4144 31.5492 -35.5374 144.4262 62.7017 -62.8194 -179.2988 -59.8604 174.6184 58.139 -177.9606 56.5182 -59.9612 170.6755 -70.3208 52.0149 -65.7714 53.2323 175.5679 52.764 171.7677 -65.8967 179.9648 -0.0076 0.0024 -179.9699 -179.976 -0.3953 -0.0118 179.5688 -179.9906 0.0131 -0.0176 179.9861 179.9725 2.7652 0.0001 -177.2072 0.0164 179.9676 -179.9873 -0.0361 -0.0195 178.938 179.9843 -1.0582 0.0026 -179.9339 -179.9509 0.1127 90.0443 -35.0785 -151.1653 -90.0029 144.8743 28.7874 0.0055 -179.8497 -179.585 0.5598 0.019 -179.4525 177.4199 -2.0517 0.0103 179.8655 -179.0087 0.8466 -0.0204 179.4513 179.9173 -0.611 178.0247 -2.049 -55.4126 124.5137 58.0783 -121.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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= 10440 NPrTT= 53082 LenC2= 9504 LenP2D= 31363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.77D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00280 0.00351 0.00371 0.00443 0.00988 0.01606 0.01661 0.01888 0.02008 0.02010 0.02066 0.02093 0.02111 0.02122 0.02153 0.02169 0.02172 0.02186 0.02188 0.02333 0.02396 0.03697 0.04412 0.04649 0.04950 0.05171 0.05235 0.05439 0.05460 0.05574 0.05603 0.05636 0.06464 0.09850 0.09993 0.13068 0.13283 0.14650 0.15789 0.15989 0.15997 0.15999 0.16000 0.16001 0.16006 0.16015 0.16038 0.16130 0.16168 0.16222 0.17915 0.19766 0.20348 0.21962 0.22135 0.22615 0.23632 0.23735 0.24337 0.24840 0.25001 0.25474 0.27518 0.29017 0.29431 0.29985 0.30530 0.31027 0.32813 0.33484 0.33749 0.33799 0.33962 0.34047 0.34172 0.34262 0.34368 0.34437 0.34470 0.34552 0.34788 0.35181 0.35206 0.35249 0.35328 0.35489 0.35898 0.39423 0.42152 0.42801 0.43324 0.44041 0.44264 0.45621 0.45968 0.46176 0.46633 0.47463 0.49102 0.51202 0.91554 RFO step: Lambda=-4.70203463D-09. 1 2 3 0.00078788 0.00000112 0.00000000 0.00000081 0.00000001 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 R34 R35 R36 R37 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 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 D88 D89 D90 D91 2.65940 1.88263 2.35757 2.96797 2.88398 2.09342 2.08955 2.92247 2.92369 2.10030 2.74116 2.65252 2.75336 2.71437 2.73457 2.71113 2.64157 2.88739 2.08823 2.08940 2.09022 2.09003 2.08843 2.09153 2.69301 2.07158 2.63432 2.06563 2.63651 2.06731 2.07051 2.69589 2.07099 2.88376 2.08205 2.08725 2.06979 1.90616 2.02806 1.86724 1.88639 1.88792 1.93433 1.85086 1.97525 1.96234 1.83602 1.92931 1.87976 1.87400 2.14324 2.07145 2.06846 2.08919 2.13011 2.06383 2.08407 2.07788 2.12123 2.09216 2.11288 2.07813 1.94029 1.95128 1.92582 1.88189 1.88248 1.87946 1.92575 1.94159 1.94636 1.88099 1.88165 1.88506 2.12736 2.07672 2.07910 2.11686 2.08585 2.08048 2.10188 2.09461 2.08669 2.10123 2.08603 2.09592 2.11014 2.08680 2.08624 1.97008 1.95410 1.89683 1.89929 1.85660 1.88246 2.09929 2.09751 2.08638 2.12795 1.94331 2.21185 -0.01857 3.13595 -1.08664 1.11479 -3.13433 3.08628 -0.99547 1.03860 1.09986 -2.98189 -0.94782 1.66088 -1.49135 -2.52313 0.60783 -0.50105 2.62991 1.08004 -1.02412 -3.11531 -1.13888 3.04014 0.94895 3.10192 0.99775 -1.09344 3.04058 -1.15585 0.94988 -1.01657 1.07019 -3.10726 1.02937 3.11613 -1.06132 -3.13927 0.01423 0.01294 -3.11675 3.12593 -0.02063 -0.02583 3.11079 -3.12795 0.01053 0.00219 3.14067 3.13197 -0.01095 0.00212 -3.14080 -0.00644 3.13068 3.13835 -0.00772 -0.02212 3.11700 3.11629 -0.02778 0.00646 -3.13191 -3.13075 0.01407 1.36283 -0.78759 -2.86516 -1.78320 2.34956 0.27199 0.01471 -3.13166 -3.12191 0.01490 -0.00224 -3.14159 3.14068 0.00133 0.01003 -3.12675 -3.12910 0.01731 -0.00214 3.13722 3.13623 -0.00759 -2.07066 1.08463 0.10989 -3.01801 2.13386 -0.99404 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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-0.00001 0.00008 0.00004 0.00001 -0.00004 0.00000 -0.00010 0.00000 -0.00001 0.00001 -0.00005 -0.00008 0.00013 0.00021 0.00036 0.00005 0.00005 0.00003 0.00007 0.00007 0.00005 0.00006 0.00006 0.00004 -0.00012 -0.00008 -0.00016 -0.00012 -0.00014 -0.00010 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00010 0.00011 0.00010 0.00012 0.00013 0.00012 0.00013 0.00013 0.00012 0.00009 0.00013 0.00005 0.00009 -0.00002 -0.00001 0.00002 0.00003 -0.00006 -0.00010 -0.00009 -0.00013 0.00001 0.00003 0.00004 0.00006 0.00008 0.00007 0.00012 0.00011 0.00008 0.00013 0.00004 0.00009 -0.00001 -0.00001 0.00000 -0.00001 -0.00050 -0.00053 -0.00044 -0.00050 -0.00054 -0.00045 -0.00004 -0.00004 -0.00005 -0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00004 -0.00002 -0.00004 -0.00002 -0.00259 -0.00243 -0.00251 -0.00235 -0.00264 -0.00249 2.65950 1.88264 2.35754 2.96796 2.88398 2.09341 2.08955 2.92246 2.92369 2.10030 2.74116 2.65252 2.75336 2.71437 2.73455 2.71112 2.64156 2.88735 2.08823 2.08940 2.09021 2.09003 2.08843 2.09152 2.69300 2.07158 2.63432 2.06563 2.63651 2.06731 2.07051 2.69589 2.07099 2.88377 2.08206 2.08727 2.06979 1.90612 2.02805 1.86721 1.88640 1.88792 1.93434 1.85087 1.97529 1.96230 1.83602 1.92931 1.87976 1.87400 2.14323 2.07145 2.06846 2.08919 2.13011 2.06382 2.08408 2.07788 2.12123 2.09217 2.11284 2.07817 1.94031 1.95128 1.92580 1.88187 1.88248 1.87946 1.92575 1.94159 1.94635 1.88099 1.88166 1.88506 2.12737 2.07672 2.07909 2.11686 2.08584 2.08048 2.10188 2.09462 2.08668 2.10122 2.08603 2.09592 2.11014 2.08681 2.08623 1.97017 1.95414 1.89684 1.89925 1.85659 1.88236 2.09929 2.09751 2.08639 2.12790 1.94322 2.21198 -0.01836 3.13630 -1.08660 1.11484 -3.13430 3.08635 -0.99540 1.03864 1.09992 -2.98183 -0.94778 1.66076 -1.49143 -2.52329 0.60771 -0.50119 2.62981 1.08006 -1.02411 -3.11530 -1.13885 3.04017 0.94898 3.10195 0.99778 -1.09341 3.04068 -1.15574 0.94999 -1.01645 1.07032 -3.10714 1.02950 3.11627 -1.06119 -3.13918 0.01436 0.01299 -3.11666 3.12591 -0.02063 -0.02582 3.11082 -3.12801 0.01043 0.00210 3.14054 3.13197 -0.01092 0.00216 -3.14074 -0.00636 3.13075 3.13846 -0.00761 -0.02204 3.11713 3.11633 -0.02768 0.00645 -3.13192 -3.13075 0.01406 1.36234 -0.78813 -2.86561 -1.78370 2.34902 0.27154 0.01467 -3.13170 -3.12196 0.01485 -0.00221 -3.14158 3.14068 0.00131 0.01002 -3.12676 -3.12916 0.01724 -0.00218 3.13720 3.13619 -0.00761 -2.07325 1.08219 0.10739 -3.02036 2.13122 -0.99653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.005659 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.114941e-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 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 18 36 18 4 5 19 20 9 10 21 6 11 7 12 8 13 15 16 22 23 24 25 26 27 14 28 17 29 14 30 31 17 32 18 33 34 35 1.4073 0.9962 1.2476 1.5706 1.5261 1.1078 1.1057 1.5465 1.5471 1.1114 1.4506 1.4037 1.457 1.4364 1.4471 1.4347 1.3979 1.5279 1.105 1.1057 1.1061 1.106 1.1051 1.1068 1.4251 1.0962 1.394 1.0931 1.3952 1.094 1.0957 1.4266 1.0959 1.526 1.1018 1.1045 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 4 4 4 5 5 19 3 3 3 9 9 10 3 3 6 5 5 7 6 6 8 7 7 15 4 4 4 22 22 23 4 4 4 25 25 26 5 5 14 6 6 17 7 7 14 11 11 13 8 8 17 8 8 8 18 18 33 12 12 15 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 36 5 19 20 19 20 20 9 10 21 10 21 21 6 11 11 7 12 12 8 13 13 15 16 16 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 17 29 29 14 30 30 13 31 31 17 32 32 18 33 34 33 34 34 15 35 35 2 16 16 109.215 116.1991 106.9848 108.082 108.1696 110.829 106.0463 113.1738 112.4338 105.1963 110.5415 107.7025 107.3725 122.7984 118.6852 118.5138 119.7019 122.0461 118.2485 119.4085 119.0535 121.5377 119.8721 121.0594 119.068 111.1704 111.8003 110.3413 107.8241 107.858 107.6849 110.3375 111.245 111.518 107.7726 107.8108 108.006 121.889 118.987 119.1234 121.2872 119.5102 119.2026 120.4286 120.0125 119.5588 120.3916 119.5206 120.0873 120.902 119.5651 119.5327 112.8774 111.9616 108.6801 108.8216 106.3752 107.8571 120.2805 120.1787 119.5407 121.9224 111.3432 126.7296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 36 36 5 5 5 19 19 19 20 20 20 4 4 19 19 20 20 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 3 3 11 11 3 3 6 6 5 5 12 12 5 5 7 7 6 6 13 13 6 6 8 8 7 7 16 16 7 7 7 15 15 15 5 5 28 28 6 6 29 29 7 7 30 30 8 8 32 32 8 8 33 33 34 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 17 17 17 17 18 18 18 18 18 2 16 9 10 21 9 10 21 9 10 21 6 11 6 11 6 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 12 7 12 14 28 14 28 8 13 8 13 17 29 17 29 15 16 15 16 14 30 14 30 17 32 17 32 18 33 34 18 33 34 13 31 13 31 15 35 15 35 11 31 11 31 12 35 12 35 1 2 1 2 1 -1.0642 179.6766 -62.2601 63.8729 -179.5837 176.831 -57.0361 59.5074 63.0173 -170.8498 -54.3063 95.1614 -85.4478 -144.5646 34.8262 -28.7078 150.683 61.8819 -58.6778 -178.4944 -65.2528 174.1874 54.3709 177.7268 57.167 -62.6495 174.2122 -66.2254 54.4244 -58.2452 61.3172 -178.033 58.9788 178.5412 -60.809 -179.8669 0.8154 0.7414 -178.5764 179.1027 -1.1819 -1.4801 178.2353 -179.2181 0.6034 0.1254 179.9469 179.4485 -0.6275 0.1212 -179.9547 -0.3691 179.3745 179.8139 -0.4424 -1.2672 178.591 178.5504 -1.5915 0.3702 -179.4451 -179.3786 0.8061 78.0846 -45.1258 -164.1617 -102.1697 134.6199 15.5839 0.843 -179.4311 -178.8721 0.8539 -0.1282 -179.9996 179.9476 0.0762 0.5747 -179.1497 -179.2841 0.9915 -0.1226 179.7496 179.6928 -0.435 -118.6401 62.1444 6.2963 -172.9191 122.2613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:9,10,14,17,11,15,12,13,3,16,4,5,8,6,7,18,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1CCC3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s4;s4;s5;s6;s7;s11s13;s8;s8;s12s15;s1s2s16;s3;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270139 0.000000 8.311693 6.743820 0.000000 8.812129 6.961342 1.546128 0.000000 6.913798 5.492157 1.497479 2.556255 0.000000 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2.708107 2.185758 3.584221 7.255593 6.093134 7.887481 5.716759 6.059123 7.289421 8.737263 7.562188 8.692200 7.270831 4.327020 4.850669 6.824571 0.000000 2.412033 3.325815 6.692992 7.662839 5.235303 4.230308 2.830373 2.192640 7.517044 8.021622 5.158786 4.903835 2.802935 4.123036 3.339247 1.101772 4.562067 2.151164 7.231354 6.890906 8.635089 6.650154 7.628532 8.431261 8.914860 7.274027 8.406668 6.162696 5.980410 2.203342 4.596734 3.607361 0.000000 3.137623 2.764362 7.258845 8.114810 5.944493 4.649402 3.469143 2.153052 7.665590 8.693878 6.231685 4.823449 4.043484 5.432626 2.585096 1.104525 4.004068 2.121108 7.979170 7.256031 9.041942 6.792830 7.579192 8.540523 9.499541 8.014941 9.242292 7.308892 5.888478 3.690263 6.087622 2.317413 1.783314 0.000000 6.783308 5.517091 5.069187 5.676181 4.686088 3.459319 3.946649 3.440810 4.931997 6.922309 5.898345 2.162875 5.381204 6.194258 2.185322 4.707691 1.095284 5.547890 6.020312 4.470689 6.199848 4.593926 4.231789 5.791786 7.555539 6.797025 7.622788 6.830633 2.477944 6.012710 7.272751 2.506834 5.475049 4.668373 0.000000 0.996244 2.397833 8.132051 8.558885 6.685397 5.942801 4.627369 4.297762 8.163591 8.455025 6.320551 6.749694 4.141075 5.129151 5.371713 3.290320 6.516172 1.973781 8.754276 8.630474 9.659398 7.091806 8.573002 8.755002 9.077524 7.449047 8.991695 7.166701 7.767735 3.310371 5.231925 5.553536 3.399607 3.922517 7.401092 0.000000 0.7115837 0.2503092 0.2208481 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= 210 210 210 210 210 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 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= 10440 NPrTT= 53082 LenC2= 9454 LenP2D= 31084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.91D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.531726069977 -769.558471699096 -0.026745629119 -769.803669023871 -0.245197324775 -768.875835825814 0.927833198058 -769.843136340845 -0.967300515032 -769.937710400799 -0.094574059954 -769.939030424684 -0.001320023885 -769.939186554263 -0.000156129578 -769.939215987227 -0.000029432964 -769.939222205889 -0.000006218663 -769.939389952299 -0.000167746410 -769.939389967219 -0.000000014920 -769.939390324982 -0.000000357763 -769.939390434739 -0.000000109757 -769.939390471255 -0.000000036516 -769.939390472347 -0.000000001092 -769.939390472425 -0.000000000078 -769.939390472422 0.000000000003 -769.939390472435 -0.000000000013 -769.939390472 19 7.672474661605e+02 -4.372454738594e+03 1.545815282438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16638272e-01 6.19329159e-02 -3.15464098e-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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026777677 0.009824948 -0.015142841 -0.017593861 -0.006336187 0.037322978 -0.010834335 -0.004306731 -0.009295298 0.009421849 0.006055415 0.001236926 -0.027311305 0.015094766 -0.004127268 -0.006631187 -0.004937820 -0.000361370 0.008910624 0.005447444 0.001049045 0.022328973 -0.017474216 -0.000930064 -0.010842216 -0.005642200 0.010753474 -0.006855597 0.000384717 0.005686169 -0.009619279 -0.005340860 -0.000999479 0.009077355 -0.027874630 -0.004790446 -0.004242251 0.025878253 0.000354987 0.021088638 0.008230675 0.000729296 0.012771389 0.008810180 0.000608324 0.007362428 -0.002765972 -0.005544446 -0.020911675 -0.007361232 -0.000163582 -0.011681394 -0.000606013 -0.023738672 -0.003654122 0.005728676 0.000190183 0.002150063 -0.008888266 -0.000639676 -0.006309068 -0.003991053 -0.002135344 0.005981942 0.001972058 -0.003256391 0.004452362 -0.005994808 -0.002680943 -0.003695310 -0.000387876 0.007012208 -0.003749464 -0.000578151 0.006350707 0.006162501 0.002505867 -0.000685416 -0.003350466 0.005533297 -0.004013238 -0.006461995 0.000139811 -0.000653130 -0.007252130 0.002733674 0.000338613 0.007327964 -0.001095693 0.000241767 0.001150509 0.006422649 -0.000182702 0.006912473 -0.001190637 -0.000035493 0.002550797 0.006724547 -0.001855901 0.004939101 -0.001807093 -0.001930837 -0.001021006 -0.006242028 -0.000030568 0.002650016 0.001334489 0.011318427 0.037322978 0.009728326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.958384519423 -769.958636825468 -0.000252306045 -769.958637677492 -0.000000852023 -769.958638021152 -0.000000343661 -769.958875510798 -0.000237489646 -769.958875756691 -0.000000245893 -769.958875791654 -0.000000034962 -769.958876162426 -0.000000370772 -769.958876194735 -0.000000032309 -769.958876196114 -0.000000001380 -769.958876196473 -0.000000000359 -769.958876196450 0.000000000023 -769.958876196 12 7.660115981689e+02 -4.320501338960e+03 1.520464070396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816095 -18.770658 -10.043226 -9.924429 -9.922874 -9.917547 -9.916723 -9.913969 -9.906055 -9.905780 -9.904568 -9.904554 -9.903837 -9.900716 -9.900542 -9.896595 -9.877557 -9.875920 -1.020218 -0.940733 -0.797355 -0.755408 -0.729658 -0.720736 -0.682278 -0.670682 -0.647761 -0.611937 -0.608020 -0.572346 -0.556213 -0.550479 -0.520245 -0.485861 -0.459200 -0.455181 -0.448532 -0.443922 -0.416688 -0.411282 -0.408186 -0.402710 -0.383669 -0.380712 -0.371207 -0.363333 -0.360114 -0.350712 -0.347470 -0.342497 -0.337633 -0.330004 -0.325680 -0.315784 -0.297248 -0.295839 -0.291558 -0.283043 -0.280645 -0.279495 -0.268069 -0.248553 -0.233923 -0.221219 -0.190199 -0.072156 -0.056235 -0.040430 -0.006739 0.033207 0.045768 0.080749 0.096914 0.102099 0.107015 0.113181 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85936 0.95621 0.88631 1.23838 1.06636 1.13421 0.49542 0.29705 0.35554 1.13255 0.85914 0.98020 0.84177 1.03933 1.21130 1.12285 0.37549 0.38319 0.26704 1.17427 0.81413 0.71878 0.70150 0.86496 0.92592 0.87958 0.12871 0.25619 0.13771 1.17439 0.81418 0.72736 0.54519 0.88700 0.86010 0.84142 0.12028 0.03116 0.02696 1.17441 0.81383 0.75386 0.41866 0.89874 0.91978 0.75332 -0.20842 -0.09685 0.20895 1.17435 0.81372 0.74932 0.50325 0.91001 0.91773 0.77416 -0.20323 -0.06288 0.22735 1.17435 0.81373 0.74964 0.49723 0.90914 0.92020 0.77540 -0.20889 -0.07226 0.21928 1.17438 0.81385 0.75216 0.40931 0.87349 0.92495 0.78249 -0.20829 -0.09525 0.21861 1.17426 0.81432 0.72431 0.69692 0.91464 0.89367 0.89547 0.20249 0.18533 0.18939 1.17426 0.81433 0.72489 0.69286 0.92041 0.87817 0.90349 0.23844 0.15150 0.21189 1.17438 0.81401 0.75157 0.55950 0.92764 0.92611 0.76290 0.17165 0.07555 0.25497 1.17436 0.81394 0.75236 0.55816 0.94516 0.91610 0.75721 0.15445 0.08255 0.24005 1.17435 0.81396 0.74921 0.58476 0.94893 0.91335 0.76167 0.16910 0.06446 0.24917 1.17440 0.81408 0.75240 0.53790 0.91833 0.94123 0.75067 -0.01148 0.16080 0.25192 1.17439 0.81402 0.75245 0.56547 0.93031 0.92433 0.75944 0.18433 0.07582 0.24793 1.17419 0.81414 0.72164 0.73503 0.89151 0.95592 0.86151 0.13975 0.25204 0.12608 1.17439 0.81409 0.75229 0.53412 0.91510 0.94131 0.75622 -0.01994 0.16401 0.25190 1.17473 0.81392 0.81260 0.24519 0.72152 0.77718 0.90745 0.16700 0.06835 0.10377 0.51379 0.26860 0.51664 0.27280 0.51737 0.28295 0.51007 0.25583 0.51275 0.28679 0.51110 0.27976 0.51118 0.27553 0.51066 0.25478 0.51184 0.28508 0.51735 0.24589 0.51864 0.24941 0.51602 0.21230 0.51662 0.25805 0.51643 0.24765 0.50834 0.23638 0.50780 0.24003 0.51635 0.25647 0.47286 0.15011 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 C C C C H H H H H H H H H H H H H H H H H H -0.421231 -0.212853 -0.601740 -0.028038 0.363729 0.196223 0.222192 0.354293 -0.690810 -0.710246 -0.418270 -0.394349 -0.428959 -0.290254 -0.428484 -0.671809 -0.283475 0.208298 0.217606 0.210560 0.199677 0.234102 0.200460 0.209144 0.213296 0.234556 0.203077 0.236764 0.231949 0.271683 0.225327 0.235927 0.255274 0.252175 0.227179 0.377028 0.00000 -3.55760785e-01 3.31517920e-01 -3.38102902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9043 0.8426 -0.8594 1.5054 -96.8945 -98.4631 -112.7612 4.9062 -3.3688 6.1072 5.8117 4.2432 -10.0549 4.9062 -3.3688 6.1072 22.8780 3.1580 0.2623 13.5563 21.1353 -14.3813 4.8672 15.7112 -2.8302 26.6932 -4626.3664 -1311.0940 -746.2167 77.2826 91.5006 -13.2054 -6.4400 87.2090 -16.5395 -982.6836 -910.2708 -369.0339 93.2752 76.6463 58.4451 0 -769.9588762 9.926E-9 6.303E-6 4.3208889,3.154701,-7.4755899,3.6476197,-2.5046196,4.5405605 C01 [X(C16H18O2)] -0.3557608 0.3315179 -0.3381029 @ 0.000007041 0.000027091 0.000004401 -0.000001803 0.000019427 -0.000002614 0.000001227 -0.000001211 0.000000182 0.000002312 -0.000009033 -0.000003751 0.000000224 -0.000000551 -0.000002763 -0.000000231 -0.000003564 0.000003142 0.000005975 0.000001429 0.000002669 -0.000013760 0.000004295 0.000006133 -0.000002808 0.000001525 0.000000073 -0.000001517 0.000000894 -0.000003781 -0.000000250 -0.000002493 -0.000003577 0.000002681 0.000001795 0.000001573 -0.000003250 0.000002919 -0.000006036 -0.000001942 -0.000002680 -0.000002665 0.000003292 0.000000645 0.000004108 0.000014867 0.000006347 -0.000000231 0.000006025 0.000000431 0.000002392 -0.000008994 -0.000039701 0.000011038 -0.000000165 -0.000003627 -0.000000651 0.000002007 -0.000003527 -0.000002097 -0.000000845 -0.000003371 -0.000004032 0.000000203 -0.000001331 0.000000212 0.000001684 -0.000001134 -0.000000346 -0.000001198 0.000000515 -0.000003121 -0.000002169 -0.000002162 -0.000005138 -0.000003473 -0.000000712 -0.000005049 -0.000001787 -0.000003723 -0.000004357 -0.000001598 -0.000001896 -0.000002934 0.000002443 -0.000001236 -0.000000516 -0.000005207 -0.000000244 0.000001483 -0.000002467 -0.000000493 -0.000002232 0.000003143 0.000001125 0.000004164 -0.000001799 0.000002570 0.000000819 -0.000000058 0.000005708 0.000006020 0.000003377 0.000000645 0.000004195 -0.000001180 0.000005328 0.000003290 224.1699999999999 AuxInfo=1/0/N:9,10,14,17,11,15,12,13,3,16,4,5,8,6,7,18,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1CCC3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s4;s4;s5;s6;s7;s11s13;s8;s8;s12s15;s1s2s16;s3;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000174983 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:9,10,14,17,11,15,12,13,3,16,4,5,8,6,7,18,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1CCC3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s4;s4;s5;s6;s7;s11s13;s8;s8;s12s15;s1s2s16;s3;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26384.inp" -scrdir="/scratch/" chk=000174983-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000174983 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 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 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000148 0.000040 0.034446 0.008148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.527886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.0668260137 216 504 216 65 65 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 0 224.1699999999999 AuxInfo=1/0/N:9,10,14,17,11,15,12,13,3,16,4,5,8,6,7,18,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1CCC3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s4;s4;s5;s6;s7;s11s13;s8;s8;s12s15;s1s2s16;s3;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322419 0.000000 7.582477 7.485447 0.000000 8.167229 7.849338 1.570582 0.000000 6.098029 6.193314 1.526138 2.629120 0.000000 5.290714 5.090091 2.613720 3.579600 1.450560 0.000000 3.897869 3.989040 3.935680 4.843657 2.514249 1.457018 0.000000 3.520981 3.143375 5.121088 5.969350 3.831948 2.507491 1.447070 0.000000 7.853447 7.122232 2.601932 1.546502 3.197397 3.569522 4.756349 5.607815 0.000000 8.176601 8.122170 2.591330 1.547149 3.198666 4.353154 5.338067 6.596625 2.542528 0.000000 5.771998 6.350723 2.521072 3.405566 1.403653 2.453220 2.842785 4.289578 4.170881 3.346185 0.000000 6.109576 5.414060 3.040147 3.841377 2.525550 1.436384 2.483378 2.847419 3.471507 4.980158 3.783695 0.000000 3.441339 4.299789 4.397273 5.273152 2.872503 2.492272 1.434668 2.514775 5.437617 5.380470 2.447267 3.791668 0.000000 4.559065 5.524501 3.852612 4.688993 2.472755 2.849851 2.456075 3.786063 5.197493 4.525338 1.425078 4.285462 1.395182 0.000000 4.677464 3.685865 5.304471 6.082132 4.309735 2.859321 2.462314 1.397858 5.507481 6.973688 5.119903 2.446230 3.781836 4.918295 0.000000 2.423309 2.482397 6.500768 7.335478 5.104528 3.918419 2.590382 1.527941 6.981713 7.789314 5.255381 4.374864 2.987049 4.381886 2.522698 0.000000 5.865122 4.831819 4.434133 5.154604 3.800682 2.467032 2.851432 2.457135 4.544125 6.269093 4.919847 1.394021 4.285941 5.123174 1.426602 3.847676 0.000000 1.407292 1.247571 7.099520 7.671363 5.690177 4.631657 3.319319 2.544850 7.175107 7.916210 5.696645 5.174473 3.417808 4.715851 3.469255 1.526021 4.715046 0.000000 8.180074 8.328500 1.107788 2.170350 2.147248 3.427434 4.612929 5.884236 3.523572 2.773452 2.641016 3.993147 4.833906 4.041007 6.180507 7.185615 5.373577 7.833445 0.000000 8.022386 7.734443 1.105742 2.183446 2.179875 2.767977 4.196355 5.169875 2.851734 3.519812 3.395232 2.686725 4.929899 4.614762 5.086578 6.634875 4.015798 7.384353 1.768343 0.000000 9.249577 8.883479 2.148752 1.111431 3.520318 4.465747 5.811224 6.896845 2.161538 2.157731 4.313806 4.525089 6.289798 5.666914 6.887691 8.310980 5.822771 8.718320 2.428200 2.408784 0.000000 6.819240 6.064386 2.883820 2.201623 2.909539 3.025951 3.986799 4.787170 1.105043 2.846631 3.783171 3.108246 4.648241 4.566195 4.804367 6.075837 4.058963 6.148131 3.880930 3.263513 3.094813 0.000000 8.197582 7.276487 2.868629 2.210019 3.551867 3.639609 4.916638 5.575778 1.105661 3.515976 4.751892 3.105432 5.832734 5.765340 5.211798 7.027459 4.055551 7.364935 3.847314 2.676231 2.502723 1.786500 0.000000 8.548774 7.725319 3.556948 2.191883 4.210580 4.624083 5.725954 6.539957 1.106095 2.746635 5.034084 4.516039 6.328689 6.034820 6.425877 7.855332 5.488049 7.897108 4.346682 3.843596 2.517103 1.787235 1.785766 0.000000 8.892134 8.694742 3.547406 2.192332 4.229288 5.268678 6.243902 7.428544 2.777317 1.105998 4.407859 5.760052 6.316516 5.507004 7.733076 8.610675 6.987384 8.614766 3.759215 4.347266 2.487922 3.197933 3.774286 2.520064 0.000000 7.221785 7.272142 2.906865 2.203217 2.949528 3.992482 4.728226 5.993738 2.815611 1.105149 2.832737 4.829572 4.608992 3.773330 6.530061 7.057852 6.031133 7.053966 3.216171 3.921437 3.092988 2.672952 3.855998 3.101621 1.786273 0.000000 8.667123 8.852753 2.818429 2.207899 3.500514 4.844328 5.799845 7.150458 3.516624 1.106788 3.383046 5.586106 5.677377 4.620971 7.616672 8.306595 6.933850 8.520144 2.545084 3.783809 2.518141 3.864972 4.382262 3.770160 1.788032 1.789564 0.000000 6.674043 7.355910 2.694462 3.396743 2.159475 3.448247 3.938683 5.385397 4.467061 3.005303 1.096230 4.677560 3.430620 2.180184 6.192636 6.319723 5.901005 6.708961 2.418692 3.690573 4.160219 4.271773 5.152954 5.206418 4.056581 2.640960 2.711413 0.000000 7.160160 6.408217 2.673407 3.343576 2.758578 2.191990 3.477543 3.940339 2.998978 4.702955 4.149795 1.093085 4.678249 4.938049 3.432786 5.467519 2.150589 6.236009 3.638035 2.027865 3.809957 2.992717 2.399061 4.025429 5.407429 4.794692 5.300143 4.864170 0.000000 2.555583 3.911168 5.490492 6.327462 3.966222 3.487830 2.196616 2.753824 6.420449 6.346010 3.436458 4.675887 1.093970 2.156198 4.143382 2.616092 4.935072 2.860958 5.901593 6.011388 7.361220 5.558370 6.820166 7.266302 7.241191 5.495788 6.635032 4.327412 5.635979 0.000000 4.746122 6.067548 4.705019 5.450725 3.453528 3.945374 3.450941 4.674675 6.061251 5.025387 2.184045 5.381094 2.163262 1.095666 5.896622 5.015940 6.194440 5.200758 4.719449 5.545392 6.399163 5.442949 6.720623 6.813441 5.957019 4.220346 4.969765 2.498522 6.016396 2.484190 0.000000 4.898671 3.640674 6.371573 7.107716 5.405613 3.955145 3.456498 2.160279 6.427369 8.018275 6.190968 3.432429 4.670868 5.895913 1.095921 2.708107 2.185758 3.584221 7.255593 6.093134 7.887481 5.716759 6.059123 7.289421 8.737264 7.562188 8.692200 7.270831 4.327020 4.850669 6.824570 0.000000 2.412033 3.325815 6.692992 7.662839 5.235303 4.230307 2.830372 2.192639 7.517044 8.021621 5.158786 4.903835 2.802935 4.123035 3.339246 1.101771 4.562066 2.151164 7.231353 6.890906 8.635089 6.650154 7.628531 8.431260 8.914859 7.274026 8.406668 6.162695 5.980410 2.203342 4.596734 3.607360 0.000000 3.137623 2.764362 7.258846 8.114810 5.944493 4.649402 3.469143 2.153052 7.665590 8.693878 6.231686 4.823449 4.043484 5.432625 2.585096 1.104525 4.004068 2.121108 7.979170 7.256030 9.041942 6.792830 7.579192 8.540523 9.499541 8.014941 9.242292 7.308892 5.888478 3.690263 6.087621 2.317413 1.783314 0.000000 6.783308 5.517091 5.069188 5.676181 4.686088 3.459320 3.946649 3.440810 4.931998 6.922310 5.898345 2.162876 5.381204 6.194258 2.185322 4.707691 1.095284 5.547890 6.020312 4.470689 6.199848 4.593926 4.231789 5.791786 7.555540 6.797025 7.622789 6.830634 2.477944 6.012710 7.272751 2.506834 5.475048 4.668373 0.000000 0.996244 2.397833 8.132051 8.558885 6.685398 5.942801 4.627369 4.297762 8.163591 8.455025 6.320552 6.749694 4.141074 5.129151 5.371713 3.290320 6.516171 1.973781 8.754276 8.630474 9.659398 7.091806 8.573002 8.755002 9.077524 7.449047 8.991695 7.166701 7.767736 3.310371 5.231924 5.553536 3.399607 3.922517 7.401092 0.000000 C16H18O2 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 0 224.1699999999999 AuxInfo=1/0/N:9,10,14,17,11,15,12,13,3,16,4,5,8,6,7,18,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1CCC3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s4;s4;s5;s6;s7;s11s13;s8;s8;s12s15;s1s2s16;s3;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7115838 0.2503092 0.2208481 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= 10440 NPrTT= 53082 LenC2= 9454 LenP2D= 31084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.91D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.580743598035 -769.586822847663 -0.006079249627 -769.798783302888 -0.211960455225 -769.077144292337 0.721639010551 -769.895532182281 -0.818387889944 -769.957262034621 -0.061729852340 -769.958615600665 -0.001353566045 -769.958729768211 -0.000114167546 -769.958747875112 -0.000018106901 -769.958754694093 -0.000006818981 -769.958807220135 -0.000052526042 -769.958807454256 -0.000000234121 -769.958807550906 -0.000000096651 -769.958807829346 -0.000000278439 -769.958807881917 -0.000000052571 -769.958807882984 -0.000000001067 -769.958807883171 -0.000000000188 -769.958807883195 -0.000000000024 -769.958807883160 0.000000000035 -769.958807883 19 7.660119828804e+02 -4.320501886937e+03 1.520464270160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754395. 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= 23436 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= 9.82D-15 1.00D-09 XBig12= 5.13D+02 1.30D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.26D+02 2.20D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 4.89D-01 6.33D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.16D-04 7.35D-04. 64 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.66D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 1.76D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 8.83D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.616 -9.082 203.752 -2.079 7.155 114.577 390.338 -20.087 452.608 -11.842 33.637 190.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2630.100S 2017-09-12T15:06:07.000+02:00 -18.81609 -18.77066 -10.04322 -9.92443 -9.92287 -9.91754 -9.91672 -9.91396 -9.90605 -9.90578 -9.90457 -9.90454 -9.90384 -9.90072 -9.90054 -9.89658 -9.87755 -9.87592 -1.02022 -0.94073 -0.79735 -0.75541 -0.72965 -0.72073 -0.68228 -0.67068 -0.64776 -0.61194 -0.60802 -0.57235 -0.55621 -0.55048 -0.52024 -0.48586 -0.45920 -0.45518 -0.44853 -0.44392 -0.41668 -0.41128 -0.40818 -0.40271 -0.38366 -0.38071 -0.37121 -0.36333 -0.36011 -0.35071 -0.34747 -0.34250 -0.33763 -0.33001 -0.32568 -0.31578 -0.29725 -0.29584 -0.29156 -0.28304 -0.28064 -0.27950 -0.26807 -0.24855 -0.23392 -0.22122 -0.19020 -0.07215 -0.05624 -0.04043 -0.00674 0.03321 0.04577 0.08076 0.09691 0.10210 0.10702 0.11318 0.11658 0.12021 0.12995 0.13308 0.13714 0.14240 0.14400 0.14634 0.15179 0.15570 0.15958 0.16941 0.17199 0.17824 0.18784 0.19423 0.19508 0.20397 0.21002 0.22311 0.22622 0.23068 0.23711 0.25264 0.25507 0.26192 0.26435 0.27308 0.28254 0.28480 0.29302 0.30189 0.31275 0.31352 0.32876 0.33262 0.33577 0.34148 0.34768 0.35750 0.36174 0.36659 0.37569 0.37617 0.38447 0.38920 0.39594 0.39757 0.40355 0.40983 0.41355 0.42494 0.42991 0.43966 0.44674 0.44970 0.47100 0.47712 0.47810 0.48240 0.49883 0.50297 0.52167 0.52471 0.54311 0.56797 0.57746 0.58758 0.59635 0.60867 0.61814 0.62744 0.64193 0.64704 0.65962 0.67594 0.69612 0.70603 0.73126 0.76439 0.78124 0.79448 0.80576 0.82022 0.83196 0.85059 0.87081 0.87707 0.91165 0.92544 0.94977 0.96798 0.97689 0.98246 0.99395 1.00080 1.00566 1.02062 1.03197 1.06143 1.06232 1.08966 1.12359 1.12877 1.13321 1.14568 1.16454 1.17448 1.18952 1.20297 1.22849 1.25686 1.27504 1.30179 1.31479 1.34776 1.37138 1.44676 1.47092 1.49636 1.59181 1.68232 22.28979 22.42376 22.49258 22.52855 22.57517 22.60343 22.62437 22.63289 22.64557 22.65472 22.67522 22.68697 22.72374 22.73942 22.78476 22.80991 41.44352 41.52279 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 C C C C H H H H H H H H H H H H H H H H H H -0.421227 -0.212852 -0.601908 -0.027766 0.363926 0.196328 0.222174 0.354248 -0.690825 -0.710231 -0.418371 -0.394447 -0.428895 -0.290243 -0.428490 -0.671781 -0.283433 0.208276 0.217571 0.210594 0.199602 0.234078 0.200444 0.209124 0.213272 0.234524 0.203043 0.236767 0.231980 0.271664 0.225301 0.235944 0.255255 0.252171 0.227160 0.377023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.044204 -0.212852 -0.173743 0.171837 0.363926 0.196328 0.222174 0.354248 -0.047178 -0.059392 -0.181604 -0.162467 -0.157231 -0.064943 -0.192546 -0.164355 -0.056273 0.208276 0.00000 3.37361741e-01 -2.99535562e-01 -3.83629282e-01 2.20616182e+02 -9.08219968e+00 2.03751991e+02 -2.07880486e+00 7.15493082e+00 1.14577122e+02 -17.2254 -5.9899 -0.0005 -0.0004 0.0002 3.2245 20.8997 32.7791 38.2574 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 20.7211 32.2791 38.2302 58.4300 85.7466 97.0262 137.3823 182.0267 213.8281 230.1471 241.2103 260.2036 270.1180 281.9703 367.7745 374.6358 393.1451 429.7521 464.9646 467.7981 473.9273 488.9084 505.5208 534.1038 548.9033 588.4110 624.4394 638.4645 682.6082 733.7692 747.5381 765.2959 784.2904 803.6453 822.9335 848.0793 862.3686 876.9543 890.9585 915.9785 919.5703 920.9109 940.8886 956.5189 961.4778 980.9881 984.6898 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