Gaussian 09 GINC-KIMIK2024 CBGUSER 000180160 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:8,11,18,17,13,16,15,14,10,4,5,12,9,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCCC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s3;s7;s7;s2;s9;s10;s9;s12s13;s12;s14;s16s17;s4;s4;s5;s5;s8;s8;s8;s10;s11;s11;s11;s14;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1732.inp" -scrdir="/scratch/" chk=000180160.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180160 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 2 2 2 3 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 5 6 11 4 6 7 8 5 19 20 21 22 9 10 23 24 25 12 14 13 26 27 28 29 15 16 15 31 17 30 32 18 33 18 34 35 1.2178 1.482 1.3895 1.4697 1.5586 1.5586 1.5226 1.5323 1.5425 1.1065 1.1028 1.1099 1.1099 1.4459 1.3773 1.0958 1.1015 1.0964 1.4219 1.4327 1.4235 1.0961 1.1024 1.1093 1.1026 1.431 1.4321 1.3689 1.0896 1.3727 1.0907 1.0884 1.3713 1.0893 1.4234 1.0886 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 6 4 4 4 6 6 7 3 3 3 5 5 19 2 2 2 4 4 21 1 1 2 3 3 9 3 3 3 23 23 24 7 7 12 7 7 13 2 2 2 27 27 28 9 9 15 10 10 15 9 9 17 12 12 13 12 12 18 14 14 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 11 11 6 7 8 7 8 8 5 19 20 19 20 20 4 21 22 21 22 22 2 3 3 9 10 10 23 24 25 24 25 25 12 14 14 13 26 26 27 28 29 28 29 29 15 16 16 15 31 31 17 30 30 13 32 32 18 33 33 18 34 34 17 35 35 114.3533 121.0158 124.6185 103.856 110.9021 112.8163 112.8701 105.378 110.7546 108.0484 110.573 111.1123 110.1617 110.8288 106.1331 104.5546 110.5681 110.5923 111.8801 111.7909 107.4931 123.156 127.8795 108.9397 120.7244 120.2913 118.9836 111.9004 110.3458 112.1741 107.2486 107.9211 107.0 118.9039 123.6316 117.4617 121.6958 121.4258 116.874 111.1797 109.3843 111.0147 108.0683 109.0124 108.0841 120.0915 120.0118 119.895 120.3486 118.4482 121.2029 121.5683 119.0637 119.3538 119.8999 118.8895 121.2088 120.7242 118.458 120.8175 120.4703 120.7782 118.7506 119.729 121.2011 119.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 D99 6 6 6 11 11 11 5 5 11 11 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 4 4 7 7 8 8 4 4 6 6 8 8 4 4 4 6 6 6 7 7 7 3 3 3 19 19 19 20 20 20 3 3 10 10 3 3 9 9 7 7 14 14 7 7 12 12 7 7 26 26 9 9 16 16 9 9 15 15 10 10 31 31 9 9 30 30 12 12 33 33 14 14 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 4 21 22 1 3 1 3 27 28 29 27 28 29 5 19 20 5 19 20 5 19 20 1 2 1 2 1 2 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 12 14 12 14 13 26 13 26 15 16 15 16 17 30 17 30 15 31 15 31 13 32 13 32 18 33 18 33 12 32 12 32 18 34 18 34 17 35 17 35 16 35 16 35 2.5997 -117.975 123.0809 -178.6273 60.798 -58.1461 178.8785 0.5594 0.1562 -178.1628 -59.8625 -179.1331 61.6789 118.7792 -0.4914 -119.6794 4.9282 -115.7029 126.7113 126.441 5.81 -111.7759 -108.6555 130.7134 13.1276 178.36 -3.423 58.1707 -123.6123 -62.8194 115.3976 56.9889 -122.7087 173.0489 -6.6487 -69.0706 111.2317 54.8034 174.1386 -66.6611 -57.8505 61.4846 -179.3151 179.7872 -60.8777 58.3226 -4.6553 115.0417 -124.3342 116.2323 -124.0708 -3.4466 -126.6132 -6.9162 113.7079 -176.4375 4.1826 3.2641 -176.1158 177.3995 -3.3903 -2.3034 176.9068 -1.9807 178.4954 177.4374 -2.0865 -178.8033 2.5729 1.8085 -176.8154 -0.0337 -179.8209 -179.2782 0.9346 -0.332 -179.8436 179.1925 -0.3191 0.9424 -179.2291 -178.5825 1.246 1.3767 -179.1232 -178.842 0.658 -0.3392 -179.989 178.2807 -1.3691 0.5789 -179.8619 -179.2455 0.3136 -0.8892 179.5423 178.7676 -0.8009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9369 LenP2D= 31187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00333 0.00607 0.00767 0.01006 0.01087 0.01381 0.01659 0.01700 0.01841 0.01939 0.01972 0.01999 0.02050 0.02107 0.02116 0.02140 0.02178 0.02259 0.02280 0.02475 0.03358 0.03865 0.03959 0.04922 0.05447 0.05628 0.05727 0.05760 0.06408 0.07232 0.07522 0.07634 0.07791 0.08313 0.08612 0.10950 0.14128 0.14423 0.15622 0.15966 0.15997 0.15999 0.16000 0.16000 0.16004 0.16058 0.16060 0.16125 0.16220 0.16352 0.19961 0.21935 0.22086 0.22540 0.23164 0.23598 0.23805 0.24511 0.24948 0.25359 0.25847 0.26728 0.27820 0.29601 0.32111 0.32602 0.32625 0.32746 0.32918 0.33107 0.33375 0.33392 0.33423 0.33650 0.33969 0.34094 0.34229 0.34852 0.34881 0.34949 0.34968 0.35003 0.35194 0.35895 0.36608 0.38113 0.38688 0.39633 0.41265 0.41782 0.44416 0.46958 0.48536 0.49357 0.50052 0.55647 0.68412 1.75713 RFO step: Lambda=-2.09506329D-06. 1 2 0.00107051 0.00000095 0.00025400 0.00025400 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 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.39651 2.77304 2.61455 2.76189 2.97672 2.94695 2.93249 2.95488 2.94451 2.08094 2.08459 2.09654 2.09238 2.75124 2.65101 2.09044 2.08515 2.08247 2.74988 2.72084 2.69925 2.06443 2.09292 2.08351 2.09081 2.70696 2.71210 2.62966 2.07017 2.63934 2.06271 2.07220 2.63495 2.07282 2.69952 2.07078 2.06997 2.00541 2.13025 2.14121 1.80319 1.96243 1.97458 1.96561 1.83169 1.92014 1.87360 1.92580 1.94342 1.92356 1.92125 1.87673 1.82397 1.92129 1.93271 1.95687 1.95506 1.87468 2.16508 2.20726 1.90938 2.11074 2.10615 2.06620 1.93089 1.90543 1.94950 1.88726 1.89687 1.89247 2.07831 2.16487 2.04001 2.13195 2.08237 2.06855 1.93899 1.88063 1.93669 1.90358 1.89541 1.90816 2.09433 2.09333 2.09553 2.10131 2.07847 2.10339 2.12830 2.09204 2.06284 2.09420 2.07694 2.11204 2.11695 2.06482 2.10142 2.10558 2.08933 2.08828 2.08221 2.10516 2.09581 0.11599 -1.98849 2.22430 3.13998 1.03550 -1.03490 3.03114 -0.05536 0.00797 -3.07853 -0.99046 -3.07466 1.12007 2.02435 -0.05985 -2.14831 0.09682 -1.99972 2.20083 2.22077 0.12424 -1.95840 -1.87393 2.31272 0.23008 -3.11495 -0.03012 1.04642 -2.15193 -1.04227 2.04257 0.98486 -2.17224 3.01351 -0.14359 -1.23300 1.89308 0.85657 2.93143 -1.25897 -1.09678 0.97807 3.07086 3.06763 -1.14070 0.95209 -0.12693 1.95367 -2.22031 1.97102 -2.23156 -0.12235 -2.24493 -0.16432 1.94489 3.13551 -0.00393 0.00908 -3.13035 -3.13994 -0.02579 -0.01347 3.10068 0.00026 -3.13963 3.13985 -0.00004 3.13759 -0.00072 -0.00189 -3.14020 0.00824 -3.13944 -3.10612 0.02939 -0.00568 3.14023 3.13420 -0.00307 0.00141 3.14117 -3.13847 0.00129 0.00168 3.13886 -3.13375 0.00343 0.00248 -3.13746 3.14084 0.00090 -0.00089 3.13931 -3.14062 -0.00042 -0.00104 -3.14124 3.13890 -0.00130 -0.00003 -0.00007 -0.00013 -0.00001 -0.00005 0.00015 0.00019 -0.00009 -0.00022 0.00000 -0.00001 0.00003 -0.00001 0.00021 0.00002 0.00002 -0.00001 0.00000 0.00008 0.00009 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00009 0.00000 -0.00004 0.00000 -0.00005 0.00001 0.00000 -0.00004 0.00006 -0.00002 -0.00015 0.00007 0.00007 -0.00002 0.00004 -0.00002 0.00010 -0.00002 0.00001 -0.00012 -0.00006 0.00008 0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00012 0.00006 0.00006 0.00041 -0.00035 -0.00007 0.00007 -0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00008 0.00021 -0.00013 0.00009 -0.00006 -0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00006 0.00006 -0.00012 -0.00001 -0.00001 0.00002 0.00004 0.00005 -0.00009 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00003 -0.00010 -0.00001 -0.00010 -0.00001 0.00008 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 0.00019 0.00019 0.00003 0.00003 0.00006 0.00006 -0.00008 -0.00009 -0.00009 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00002 0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00007 0.00004 0.00008 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00022 -0.00040 -0.00044 0.00026 0.00043 -0.00055 -0.00094 -0.00006 0.00070 0.00021 -0.00014 -0.00005 -0.00001 -0.00022 -0.00008 -0.00015 -0.00001 -0.00005 0.00003 -0.00011 0.00012 -0.00001 -0.00020 0.00009 0.00000 0.00003 0.00008 -0.00009 0.00000 -0.00010 0.00006 -0.00003 -0.00009 -0.00005 0.00012 -0.00006 -0.00002 0.00071 -0.00009 -0.00010 0.00089 0.00030 -0.00103 0.00055 -0.00108 0.00033 0.00167 -0.00068 -0.00020 0.00016 -0.00092 -0.00006 0.00135 -0.00068 -0.00086 0.00007 -0.00025 0.00033 -0.00076 -0.00035 0.00111 -0.00009 -0.00006 0.00015 -0.00006 -0.00008 -0.00042 0.00024 0.00026 0.00008 0.00000 -0.00001 0.00000 -0.00015 -0.00012 0.00027 -0.00035 0.00013 0.00006 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-0.00012 -0.00036 -0.00012 0.00012 0.00013 0.00037 0.00022 0.00017 0.00004 -0.00027 -0.00003 0.00051 0.00097 0.00000 -0.00048 -0.00024 0.00018 0.00005 0.00001 0.00021 0.00008 0.00017 0.00003 0.00007 -0.00003 0.00013 -0.00009 0.00003 0.00022 -0.00009 0.00000 0.00000 -0.00007 0.00015 0.00001 0.00013 -0.00003 0.00005 0.00014 0.00006 -0.00009 0.00008 0.00003 0.00006 -0.00024 -0.00025 0.00000 -0.00066 0.00097 -0.00114 0.00100 -0.00008 0.00037 0.00022 -0.00056 -0.00077 0.00033 0.00039 0.00009 0.00025 0.00038 -0.00043 -0.00012 -0.00015 0.00038 -0.00017 -0.00016 0.00007 0.00006 -0.00012 0.00003 0.00000 0.00052 -0.00027 -0.00024 -0.00007 -0.00001 -0.00004 0.00005 0.00014 0.00013 -0.00027 0.00036 -0.00013 -0.00006 -0.00020 -0.00007 0.00008 0.00007 0.00000 -0.00007 -0.00005 -0.00017 0.00022 -0.00010 0.00008 0.00002 -0.00003 -0.00008 0.00010 0.00002 -0.00012 0.00010 0.00005 0.00011 -0.00016 -0.00002 0.00016 -0.00014 -0.00020 0.00012 -0.00009 -0.00419 -0.00387 -0.00408 -0.00173 -0.00261 0.00229 0.00141 0.00028 0.00039 0.00040 -0.00400 -0.00389 -0.00388 -0.00419 -0.00361 -0.00387 -0.00592 -0.00534 -0.00561 -0.00577 -0.00519 -0.00546 0.00325 0.00417 0.00465 0.00557 0.00474 0.00566 0.00153 0.00161 0.00033 0.00041 0.00081 0.00089 -0.00016 -0.00047 -0.00023 -0.00117 -0.00148 -0.00124 -0.00035 -0.00066 -0.00042 0.00286 0.00299 0.00241 0.00291 0.00304 0.00246 0.00312 0.00325 0.00267 0.00032 0.00010 0.00024 0.00002 0.00034 -0.00016 0.00042 -0.00007 -0.00030 -0.00016 -0.00010 0.00004 0.00023 0.00034 0.00002 0.00013 -0.00105 -0.00045 -0.00056 0.00004 -0.00031 -0.00003 -0.00045 -0.00017 -0.00003 -0.00023 0.00011 -0.00009 0.00097 0.00068 0.00036 0.00007 -0.00010 0.00016 -0.00020 0.00006 -0.00004 0.00020 0.00016 0.00039 0.00010 -0.00013 -0.00015 -0.00039 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00003 0.00001 0.00005 0.00001 0.00003 0.00003 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00009 -0.00009 0.00015 -0.00032 0.00019 -0.00001 0.00003 0.00012 -0.00016 -0.00004 0.00004 0.00000 0.00010 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00008 -0.00008 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00008 0.00010 -0.00003 0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00112 -0.00114 -0.00108 -0.00116 -0.00118 -0.00112 0.00010 0.00001 0.00014 0.00005 -0.00019 -0.00017 -0.00018 -0.00023 -0.00021 -0.00022 -0.00173 -0.00176 -0.00175 -0.00210 -0.00214 -0.00212 -0.00206 -0.00210 -0.00208 0.00099 0.00110 0.00121 0.00132 0.00127 0.00138 0.00007 0.00002 -0.00009 -0.00014 -0.00006 -0.00011 -0.00017 -0.00026 -0.00024 -0.00045 -0.00054 -0.00052 -0.00018 -0.00027 -0.00025 0.00175 0.00178 0.00175 0.00189 0.00192 0.00189 0.00190 0.00193 0.00189 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00006 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 2.39651 2.77308 2.61454 2.76189 2.97673 2.94693 2.93253 2.95483 2.94451 2.08091 2.08463 2.09654 2.09238 2.75122 2.65101 2.09046 2.08517 2.08249 2.74989 2.72086 2.69928 2.06445 2.09294 2.08351 2.09080 2.70699 2.71211 2.62972 2.07018 2.63937 2.06275 2.07222 2.63499 2.07284 2.69956 2.07079 2.06999 2.00543 2.13024 2.14119 1.80328 1.96234 1.97473 1.96529 1.83188 1.92013 1.87363 1.92593 1.94326 1.92352 1.92130 1.87673 1.82407 1.92127 1.93266 1.95684 1.95507 1.87467 2.16515 2.20718 1.90939 2.11071 2.10614 2.06624 1.93087 1.90535 1.94960 1.88724 1.89689 1.89248 2.07830 2.16482 2.04006 2.13194 2.08238 2.06855 1.93900 1.88063 1.93669 1.90355 1.89542 1.90816 2.09432 2.09331 2.09555 2.10129 2.07848 2.10340 2.12826 2.09204 2.06288 2.09421 2.07693 2.11204 2.11694 2.06481 2.10143 2.10558 2.08933 2.08827 2.08222 2.10517 2.09580 0.11487 -1.98963 2.22322 3.13882 1.03432 -1.03602 3.03124 -0.05536 0.00812 -3.07848 -0.99065 -3.07483 1.11989 2.02412 -0.06006 -2.14852 0.09509 -2.00148 2.19908 2.21867 0.12210 -1.96052 -1.87600 2.31062 0.22800 -3.11396 -0.02903 1.04763 -2.15062 -1.04099 2.04394 0.98493 -2.17222 3.01342 -0.14373 -1.23306 1.89297 0.85640 2.93116 -1.25921 -1.09723 0.97753 3.07034 3.06746 -1.14097 0.95184 -0.12518 1.95545 -2.21856 1.97292 -2.22964 -0.12046 -2.24303 -0.16240 1.94678 3.13548 -0.00396 0.00910 -3.13033 -3.13990 -0.02572 -0.01348 3.10070 0.00026 -3.13962 3.13984 -0.00003 3.13758 -0.00069 -0.00189 -3.14017 0.00823 -3.13945 -3.10616 0.02935 -0.00570 3.14023 3.13417 -0.00308 0.00141 3.14115 -3.13847 0.00127 0.00170 3.13886 -3.13372 0.00344 0.00248 -3.13745 3.14081 0.00088 -0.00088 3.13931 -3.14058 -0.00039 -0.00105 -3.14125 3.13888 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000411 0.000068 0.005146 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.726603e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 5 6 11 4 6 7 8 5 19 20 21 22 9 10 23 24 25 12 14 13 26 27 28 29 15 16 15 31 17 30 32 18 33 18 34 35 1.2682 1.4674 1.3836 1.4615 1.5752 1.5595 1.5518 1.5637 1.5582 1.1012 1.1031 1.1094 1.1072 1.4559 1.4029 1.1062 1.1034 1.102 1.4552 1.4398 1.4284 1.0925 1.1075 1.1025 1.1064 1.4325 1.4352 1.3916 1.0955 1.3967 1.0915 1.0966 1.3944 1.0969 1.4285 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 6 4 4 4 6 6 7 3 3 3 5 5 19 2 2 2 4 4 21 1 1 2 3 3 9 3 3 3 23 23 24 7 7 12 7 7 13 2 2 2 27 27 28 9 9 15 10 10 15 9 9 17 12 12 13 12 12 18 14 14 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 11 11 6 7 8 7 8 8 5 19 20 19 20 20 4 21 22 21 22 22 2 3 3 9 10 10 23 24 25 24 25 25 12 14 14 13 26 26 27 28 29 28 29 29 15 16 16 15 31 31 17 30 30 13 32 32 18 33 33 18 34 34 17 35 35 114.9016 122.0541 122.6821 103.3154 112.4389 113.1352 112.6212 104.9481 110.016 107.3495 110.3404 111.3497 110.212 110.0795 107.5287 104.5057 110.0817 110.7364 112.1201 112.0167 107.4114 124.0497 126.4666 109.3992 120.9362 120.6732 118.3848 110.6321 109.1729 111.698 108.1322 108.6828 108.4308 119.0783 124.0376 116.8839 122.1517 119.3109 118.5193 111.096 107.752 110.9639 109.0669 108.5992 109.3296 119.996 119.939 120.0649 120.3961 119.0878 120.5152 121.9424 119.8651 118.1922 119.9889 118.9998 121.0108 121.292 118.3055 120.4024 120.6406 119.7097 119.6496 119.3018 120.6169 120.0812 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 D92 D93 D94 D95 D96 D97 D98 6 6 6 11 11 11 5 5 11 11 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 4 4 7 7 8 8 4 4 6 6 8 8 4 4 4 6 6 6 7 7 7 3 3 3 19 19 19 20 20 20 3 3 10 10 3 3 9 9 7 7 14 14 7 7 12 12 7 7 26 26 9 9 16 16 9 9 15 15 10 10 31 31 9 9 30 30 12 12 33 33 14 14 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 4 21 22 4 21 22 1 3 1 3 27 28 29 27 28 29 5 19 20 5 19 20 5 19 20 1 2 1 2 1 2 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 12 14 12 14 13 26 13 26 15 16 15 16 17 30 17 30 15 31 15 31 13 32 13 32 18 33 18 33 12 32 12 32 18 34 18 34 17 35 17 35 16 35 16 6.646 -113.9321 127.4428 179.9077 59.3297 -59.2955 173.6714 -3.1722 0.4569 -176.3867 -56.7489 -176.1651 64.1752 115.9869 -3.4293 -123.089 5.5472 -114.5753 126.0983 127.2409 7.1185 -112.2079 -107.3684 132.5092 13.1828 -178.4737 -1.7258 59.9553 -123.2968 -59.7174 117.0305 56.4285 -124.4602 172.6616 -8.2271 -70.6458 108.4654 49.0779 167.9583 -72.1338 -62.8411 56.0393 175.9472 175.7624 -65.3572 54.5507 -7.2727 111.937 -127.2141 112.9314 -127.8589 -7.0101 -128.6248 -9.4151 111.4338 179.6516 -0.2249 0.5204 -179.3561 -179.9051 -1.4775 -0.7716 177.656 0.0147 -179.8874 179.9 -0.0021 179.7707 -0.0415 -0.1082 -179.9205 0.4718 -179.8766 -177.9677 1.6838 -0.3256 179.9222 179.5764 -0.1758 0.081 179.976 -179.8211 0.074 0.096 179.8432 -179.5505 0.1967 0.1418 -179.7635 179.9571 0.0518 -0.0511 179.869 -179.944 -0.0239 -0.0594 -179.98 179.8459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13241 0.85926 0.96649 0.84262 1.24845 1.05977 1.11427 0.40070 0.29789 0.31564 1.15922 0.83109 0.82479 0.67192 0.97738 1.07143 1.02418 0.12593 0.26725 0.18227 1.17428 0.81379 0.71870 0.59945 0.86896 0.87091 0.86932 0.04315 0.02201 -0.03982 1.17426 0.81412 0.72108 0.66548 0.88120 0.91489 0.87745 0.12729 0.19080 0.12798 1.17433 0.81424 0.73134 0.63798 0.87413 0.86635 0.88929 0.10519 0.15411 0.15133 1.17451 0.81381 0.78803 0.25331 0.88331 0.80693 0.81275 0.14034 0.12777 0.08727 1.17435 0.81373 0.75435 0.38392 0.88994 0.93036 0.77887 -0.21525 -0.12688 0.22857 1.17421 0.81418 0.72380 0.72457 0.93352 0.90768 0.88434 0.21992 0.22468 0.17046 1.17430 0.81369 0.75000 0.46533 0.91745 0.92119 0.78728 -0.09430 -0.07725 0.21180 1.17434 0.81394 0.75000 0.58671 0.95202 0.92639 0.75726 0.17840 0.04572 0.22677 1.17423 0.81442 0.73231 0.69586 0.79026 0.94223 0.96159 0.09576 0.20155 0.21278 1.17432 0.81377 0.75511 0.43727 0.92066 0.92715 0.77477 -0.22922 -0.16608 0.19607 1.17437 0.81405 0.75239 0.52763 0.92558 0.94227 0.75962 -0.02205 0.15880 0.23966 1.17432 0.81392 0.75425 0.50640 0.94608 0.92223 0.77155 0.05843 0.11335 0.24241 1.17434 0.81396 0.75228 0.55521 0.94463 0.91865 0.76990 0.20082 0.10177 0.24296 1.17435 0.81395 0.75322 0.54719 0.92010 0.94487 0.76356 0.12284 0.15964 0.24383 1.17436 0.81406 0.75097 0.54300 0.92503 0.94024 0.76362 0.00447 0.16413 0.24583 1.17437 0.81411 0.75319 0.52710 0.93200 0.93019 0.76542 0.13581 -0.02696 0.24190 0.51293 0.22541 0.51641 0.25990 0.51521 0.26206 0.51448 0.25882 0.51542 0.26046 0.50905 0.23189 0.51643 0.24818 0.51097 0.21171 0.51245 0.26121 0.50163 0.23015 0.51231 0.25865 0.52218 0.25328 0.51940 0.25007 0.51982 0.23881 0.51950 0.23835 0.52014 0.24895 0.51970 0.24821 -0.2203 2.3221 -2.9202 3.7374 -94.8003 -98.3481 -110.7416 -6.0810 8.3489 1.4009 6.4964 2.9485 -9.4449 -6.0810 8.3489 1.4009 10.3535 -2.9842 3.2883 17.9789 11.6157 -38.4837 -7.8185 7.2251 2.0567 -7.4791 -3901.5530 -1201.3955 -541.0041 -11.2978 4.1261 11.3764 67.1954 -38.2632 93.9946 -885.0967 -866.8952 -333.3550 42.8032 -17.0749 -5.4874 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 0 222.1772999999999 AuxInfo=1/0/N:8,11,18,17,13,16,15,14,10,4,5,12,9,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCCC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s3;s7;s7;s2;s9;s10;s9;s12s13;s12;s14;s16s17;s4;s4;s5;s5;s8;s8;s8;s10;s11;s11;s11;s14;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342510 0.000000 2.528053 2.404047 0.000000 3.698148 2.393049 1.575211 0.000000 3.606659 1.467431 2.524482 1.558170 0.000000 1.268177 1.383561 1.559459 2.458599 2.403610 0.000000 3.177692 3.556713 1.551809 2.599127 3.712081 2.588754 0.000000 3.024594 3.412496 1.563657 2.619507 3.549824 2.476875 2.552298 0.000000 4.606941 4.778186 2.617371 3.176037 4.579005 3.950670 1.455891 3.246819 0.000000 3.002015 3.934602 2.568506 3.713917 4.474740 2.882938 1.402854 3.548570 2.455503 0.000000 2.888410 1.461531 3.811635 3.805507 2.562399 2.496819 4.879515 4.668339 6.171403 4.993304 0.000000 5.558228 5.965624 3.942247 4.541092 5.861738 5.090324 2.509269 4.562217 1.455175 2.830289 7.279981 0.000000 4.316254 5.300279 3.898957 4.917359 5.764320 4.304041 2.478099 4.770133 2.856046 1.428381 6.299076 2.445622 0.000000 5.438497 5.229067 3.062676 3.126028 4.676110 4.596734 2.557207 3.340920 1.439807 3.803818 6.686773 2.466858 4.293255 0.000000 5.423376 6.165360 4.430630 5.251125 6.349370 5.216014 2.879066 5.180379 2.500742 2.447067 7.314987 1.432461 1.391559 3.786874 0.000000 6.936155 7.207110 5.119674 5.499338 6.913908 6.400958 3.823510 5.576561 2.502373 4.265454 8.567005 1.435182 3.754315 2.822793 2.484263 0.000000 6.811303 6.588860 4.459308 4.395395 5.929283 5.991162 3.831704 4.618239 2.480243 4.934285 8.044848 2.838991 5.120765 1.396679 4.271348 2.436103 0.000000 7.475877 7.480771 5.336948 5.454008 6.954300 6.785003 4.341643 5.611793 2.886493 5.131101 8.907909 2.466328 4.911501 2.454608 3.766747 1.394356 1.428525 0.000000 4.364025 3.090080 2.213545 1.101186 2.196845 3.168825 2.586176 3.428853 2.838793 3.652697 4.441034 4.037690 4.633389 2.813566 4.791119 4.896088 3.941582 4.870586 0.000000 4.447354 3.199962 2.227860 1.103116 2.196588 3.263812 3.290481 2.638285 3.555055 4.560173 4.540620 4.974313 5.719345 3.051696 5.890453 5.736171 4.182352 5.430038 1.777974 0.000000 4.214635 2.121840 3.233084 2.227247 1.109439 3.103372 4.594757 3.861579 5.385390 5.448642 2.861626 6.743466 6.775653 5.265088 7.329314 7.723674 6.464847 7.617826 2.996728 2.360755 0.000000 4.341232 2.128359 3.339060 2.224275 1.107239 3.192300 4.231312 4.547822 4.996629 4.868796 2.870662 6.144729 6.025733 5.129144 6.576689 7.146492 6.282247 7.216581 2.357079 2.904510 1.786615 0.000000 3.324683 3.331665 2.210821 2.796859 3.385083 2.732620 3.518769 1.106212 4.227322 4.497135 4.438856 5.599952 5.791640 4.116597 6.250291 6.567052 5.349211 6.475908 3.797399 2.580635 3.377351 4.470644 0.000000 2.700343 3.834731 2.189938 3.551632 4.322025 2.650068 2.825377 1.103413 3.662253 3.443785 4.917777 4.772440 4.599107 4.036650 5.153176 5.866116 5.266289 6.081813 4.309643 3.717047 4.681887 5.311622 1.789122 0.000000 4.053005 4.343430 2.221164 2.990754 4.215837 3.468278 2.775575 1.101998 2.941822 3.942089 5.673202 4.218670 4.957568 2.688204 5.072386 5.005321 3.801969 4.851539 3.598989 2.736184 4.496545 5.140736 1.794183 1.789076 0.000000 2.218826 3.506474 2.756074 3.968923 4.377401 2.443369 2.159158 3.717278 3.449926 1.092452 4.325434 3.921998 2.173430 4.705635 3.421842 5.357017 5.921669 6.204288 4.099717 4.888715 5.322389 4.797396 4.515539 3.457165 4.365367 0.000000 3.613305 2.127889 4.391284 4.218762 2.858206 3.205629 5.651415 4.997985 6.881121 5.923756 1.107525 8.089583 7.277012 7.220693 8.241247 9.327350 8.563745 9.544352 4.976526 4.733519 2.712929 3.239908 4.523552 5.306475 5.987675 5.295885 0.000000 2.412905 2.081900 4.070145 4.452402 3.448741 2.548218 5.002170 4.797892 6.399582 4.873802 1.102546 7.416516 6.138041 7.075181 7.284799 8.775034 8.460471 9.238185 5.107555 5.222346 3.806783 3.849222 4.654102 4.795283 5.867270 4.026401 1.800005 0.000000 3.678648 2.125396 4.446648 4.238369 2.905887 3.243532 5.322966 5.518995 6.558201 5.333199 1.106407 7.565393 6.519915 7.119659 7.529433 8.832583 8.429321 9.219627 4.645221 5.058829 3.315574 2.778709 5.375820 5.821836 6.466737 4.689249 1.797889 1.802027 0.000000 5.205944 4.738245 2.713464 2.507548 4.043841 4.250801 2.810308 2.811284 2.197659 4.196026 6.192261 3.466196 4.968152 1.091541 4.687395 3.913775 2.140712 3.431148 2.472159 2.132794 4.457061 4.610395 3.357581 3.714330 2.168008 4.926140 6.585526 6.665254 6.698570 0.000000 4.658124 5.845103 4.750609 5.809612 6.482221 4.871693 3.454230 5.619031 3.951204 2.182151 6.653527 3.444930 1.095485 5.388719 2.164402 4.645584 6.191002 5.887617 5.553084 6.676176 7.512351 6.690972 6.605425 5.314336 5.905043 2.482708 7.683143 6.354678 6.805241 6.047482 0.000000 6.415975 7.214449 5.527193 6.312651 7.401246 6.276630 3.975612 6.239631 3.488569 3.448961 8.319463 2.185738 2.170531 4.651397 1.096563 2.697967 4.889645 4.089105 5.787062 6.937078 8.395904 7.567260 7.320195 6.164208 6.077653 4.333873 9.274281 8.255679 8.478658 5.626267 2.512763 0.000000 7.710533 8.103849 6.080147 6.514533 7.879858 7.270104 4.688113 6.563138 3.485541 4.881068 9.416585 2.180787 4.073576 3.919604 2.686939 1.096890 3.437889 2.166892 5.870593 6.807331 8.734114 8.056424 7.584825 6.757082 6.020063 5.949591 10.231510 9.569685 9.631110 5.010659 4.779024 2.433931 0.000000 7.529512 7.124744 5.087260 4.810662 6.308392 6.638388 4.715343 5.082990 3.467352 5.913413 8.577704 3.934795 6.192624 2.160683 5.367136 3.426368 1.095808 2.188665 4.423614 4.360798 6.686280 6.668169 5.645007 5.826921 4.179964 6.854251 8.984412 9.072292 8.984782 2.455468 7.270181 5.966833 4.342074 0.000000 8.567094 8.535456 6.404647 6.442976 7.940822 7.868831 5.437020 6.614131 3.981813 6.198988 9.966455 3.461545 5.883086 3.442850 4.650585 2.167909 2.192979 1.095380 5.829915 6.337032 8.562509 8.165492 7.439663 7.089031 5.786524 7.278851 10.582416 10.321110 10.260084 4.325504 6.807986 4.785520 2.507334 2.519653 0.000000 0.8509277 0.2845673 0.2403397 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= 210 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9347 LenP2D= 31037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.80D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.571945357488 -748.580466870352 -0.008521512864 -748.777293315507 -0.196826445155 -748.726411459547 0.050881855960 -748.872632997319 -0.146221537773 -748.887392101072 -0.014759103753 -748.888409466491 -0.001017365419 -748.888554817482 -0.000145350991 -748.888576697622 -0.000021880140 -748.888580320354 -0.000003622732 -748.888511042043 0.000069278311 -748.888511414143 -0.000000372099 -748.888511303313 0.000000110829 -748.888511581155 -0.000000277841 -748.888511602979 -0.000000021824 -748.888511603581 -0.000000000602 -748.888511603685 -0.000000000104 -748.888511603678 0.000000000007 -748.888511603697 -0.000000000019 -748.888511604 19 7.457433278245e+02 -4.323694247075e+03 1.538227531904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.66591436e-02 9.13594316e-01 -1.14889705e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 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 -0.018256199 -0.043376929 0.051513030 0.000455208 0.008398626 -0.011505198 -0.005720276 0.001204467 -0.005354474 0.007177761 0.004602153 -0.006449824 -0.009079046 -0.003961233 0.000924540 0.010999460 0.037292045 -0.047917417 -0.000086208 0.008413071 0.001277321 0.001622341 0.003680739 0.014234620 -0.010012797 0.007132388 0.002182872 -0.005404068 -0.021538188 0.002124827 0.004217946 -0.003667601 0.007547487 0.013687491 -0.012353444 -0.001129129 -0.012872898 -0.007849615 0.002897729 -0.016615303 -0.000009371 0.001488483 0.014470562 0.005614344 -0.003069607 -0.003534597 -0.014529154 0.001366515 0.013665003 0.006783720 -0.002242165 0.006283046 0.015123243 -0.002117252 -0.002254756 0.000071879 0.002232317 -0.001676497 0.000864718 0.000077266 -0.000927262 -0.001308269 -0.000021853 -0.000990589 0.000195839 0.001351970 -0.005639966 0.003966700 -0.001121982 -0.000860520 -0.002156573 0.000869544 0.001856223 0.001558203 0.001047409 0.001612552 0.003952777 -0.000944527 -0.001305252 0.002842141 -0.000781259 0.004039865 0.003019356 -0.001357159 0.000230091 -0.000206516 -0.002968905 0.001881294 0.001303863 -0.003042831 0.000256132 -0.004188803 0.000267430 0.004457819 -0.003197427 -0.000472796 0.003570195 -0.003405485 -0.000219670 -0.000271313 0.004935817 0.000079129 0.005024557 0.000792518 -0.000766444 0.051513030 0.010829557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.890716329747 -748.898095440050 -0.007379110302 -748.898077255668 0.000018184382 -748.898110859899 -0.000033604231 -748.898115430613 -0.000004570714 -748.898108034606 0.000007396008 -748.898108009094 0.000000025512 -748.898108140510 -0.000000131416 -748.898108511310 -0.000000370801 -748.898108558495 -0.000000047185 -748.898108559762 -0.000000001267 -748.898108559872 -0.000000000110 -748.898108559865 0.000000000008 -748.898108559904 -0.000000000039 -748.898108560 14 7.450446629444e+02 -4.297678572921e+03 1.525634896077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 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 -18.727383 -14.033666 -9.990403 -9.944336 -9.932685 -9.927980 -9.916832 -9.915348 -9.913709 -9.909606 -9.905852 -9.905071 -9.904506 -9.903337 -9.900582 -9.899921 -9.892956 -9.886237 -0.943359 -0.865372 -0.793116 -0.753378 -0.735824 -0.697135 -0.672821 -0.667261 -0.644510 -0.641773 -0.601556 -0.564872 -0.553682 -0.540597 -0.522926 -0.481809 -0.458744 -0.455399 -0.444113 -0.438724 -0.432934 -0.408771 -0.395157 -0.391708 -0.386444 -0.373151 -0.368813 -0.366677 -0.360132 -0.350535 -0.346916 -0.338286 -0.337144 -0.331290 -0.323027 -0.317324 -0.302585 -0.296825 -0.289034 -0.284397 -0.277237 -0.247430 -0.218694 -0.204772 -0.198545 -0.189151 -0.067818 -0.039268 -0.017864 -0.006563 0.051117 0.059267 0.077690 0.083047 0.096923 0.105999 0.111328 0.114262 0.121138 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1.332203 1.355768 1.398655 1.407440 1.492895 1.495333 1.528228 1.757169 22.297898 22.479586 22.504417 22.534130 22.565827 22.577102 22.583127 22.629916 22.633819 22.671534 22.676019 22.710493 22.733869 22.753304 22.781712 22.806207 31.493853 41.595001 29.117289 22.045809 15.955548 15.958451 15.958093 15.957478 15.953864 15.954684 15.953491 15.956460 15.955093 15.955041 15.954743 15.953649 15.953706 15.955265 15.953567 15.955835 2.375723 2.105602 1.466315 1.465769 1.487051 1.566390 1.570638 1.636063 1.626823 1.548674 1.447026 1.505456 1.465245 1.426060 1.368919 1.539809 1.133208 1.457335 1.060003 1.266892 1.300208 1.327783 1.106423 1.231565 1.353716 1.110910 1.288821 1.382046 1.168559 1.330472 1.403161 1.379737 1.394275 1.287480 1.427284 1.370512 1.397912 1.395274 1.475045 1.109761 1.495474 1.152224 1.181001 1.973605 2.135471 1.376547 1.389668 1.446576 2.104331 1.463583 1.579930 1.150083 1.230270 1.263200 1.476306 1.192975 1.288905 1.236191 1.282246 1.353497 1.230043 1.203537 1.297844 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2.972663 3.248714 3.287487 5.264300 57.410590 57.406450 57.400538 57.401851 57.400087 57.400104 57.407251 57.396063 57.406048 57.392798 57.402488 57.402090 57.406106 57.395802 57.389704 57.379041 80.074172 105.842041 7.450446629444D+02 PT3653.500S Fri Oct 6 12:05:44 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 35 O N 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 -0.237492 -0.135457 0.059247 -0.494540 -0.398290 0.111978 0.388033 -0.777344 0.130507 -0.411569 -0.620978 0.396184 -0.272312 -0.302946 -0.474518 -0.443545 -0.325700 -0.247127 0.261661 0.223689 0.222735 0.226697 0.224123 0.259058 0.235390 0.277320 0.226338 0.268226 0.229043 0.224542 0.230533 0.241372 0.242144 0.230912 0.232088 0.00000 -9.92798 -9.91683 -9.91535 -9.91371 -9.90961 -9.90585 -9.90507 -9.90451 -9.90334 -9.90058 -9.89992 -9.89296 -9.88624 -0.94336 -0.86537 -0.79312 -0.75338 -0.73582 -0.69713 -0.67282 -0.66726 -0.64451 -0.64177 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13250 0.85919 0.96929 0.86616 1.24725 1.04891 1.08717 0.41999 0.31886 0.33012 1.15920 0.83109 0.82606 0.66294 0.98548 1.05950 1.03647 0.12292 0.24402 0.19099 1.17435 0.81380 0.71674 0.62258 0.85940 0.85831 0.86093 0.03740 0.02081 -0.02821 1.17428 0.81412 0.72135 0.67311 0.87393 0.91179 0.87812 0.13001 0.18511 0.14113 1.17432 0.81424 0.73167 0.64100 0.87853 0.85320 0.90048 0.11163 0.13904 0.16280 1.17457 0.81384 0.78663 0.27824 0.87501 0.79664 0.80140 0.13596 0.12988 0.08333 1.17441 0.81378 0.75206 0.42812 0.87838 0.91685 0.77449 -0.21117 -0.11177 0.22779 1.17425 0.81421 0.72343 0.73339 0.92867 0.90502 0.87009 0.22573 0.22567 0.16538 1.17435 0.81373 0.74825 0.49792 0.90756 0.91179 0.78116 -0.11923 -0.07607 0.21599 1.17437 0.81396 0.75152 0.59017 0.95401 0.91534 0.74982 0.16803 0.04836 0.23199 1.17423 0.81440 0.73262 0.69727 0.78700 0.94319 0.96693 0.08991 0.20015 0.21349 1.17436 0.81380 0.75459 0.45130 0.91376 0.91999 0.77074 -0.24018 -0.16697 0.20298 1.17440 0.81409 0.75229 0.53710 0.91793 0.93741 0.75526 -0.02187 0.15405 0.24652 1.17435 0.81395 0.75292 0.53514 0.93946 0.91708 0.76619 0.06511 0.11609 0.25099 1.17437 0.81399 0.75156 0.57313 0.93838 0.91432 0.76347 0.19815 0.09821 0.24689 1.17438 0.81398 0.75247 0.56354 0.91764 0.93473 0.75884 0.11405 0.16098 0.24900 1.17440 0.81409 0.75133 0.54828 0.91735 0.93368 0.75831 -0.00240 0.15665 0.25292 1.17440 0.81414 0.75303 0.53773 0.93024 0.91912 0.76019 0.12909 -0.01582 0.24634 0.51458 0.22180 0.51572 0.26227 0.51509 0.25990 0.51508 0.25405 0.51161 0.27358 0.50743 0.22968 0.51306 0.24363 0.51150 0.20997 0.51032 0.26630 0.50305 0.22287 0.51065 0.26086 0.52158 0.24377 0.51633 0.25670 0.51609 0.24600 0.51618 0.24605 0.51684 0.25754 0.51619 0.25512 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 O N 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 -0.279444 -0.118679 0.063885 -0.502961 -0.406912 0.124502 0.357057 -0.765826 0.144537 -0.397568 -0.619189 0.405637 -0.267183 -0.331289 -0.472467 -0.439607 -0.304601 -0.248461 0.263619 0.222003 0.225005 0.230866 0.214803 0.262890 0.243306 0.278528 0.223380 0.274084 0.228481 0.234642 0.226974 0.237914 0.237761 0.225617 0.228697 0.00000 -1.29218613e-01 9.96147941e-01 -1.19126394e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3284 2.5320 -3.0279 3.9607 -94.2018 -98.3159 -111.3063 -7.1449 9.2702 0.7447 7.0728 2.9588 -10.0316 -7.1449 9.2702 0.7447 10.2455 -1.6765 4.8586 17.6749 14.1718 -37.3811 -9.8500 8.2361 2.0700 -8.7105 -3993.5302 -1225.7403 -540.7117 -12.9090 14.4643 18.1305 76.2184 -43.3765 107.8030 -906.5104 -889.9942 -339.5678 42.8575 -18.4483 -1.4845 0 -748.8981086 4.904E-9 6.63E-5 5.2584765,2.1997948,-7.4582714,-5.3120502,6.8921763,0.5536856 C01 [X(C16H17N1O1)] -0.1292186 0.9961479 -1.1912639 @ -0.000045759 -0.000010454 -0.000061544 -0.000029353 0.000011343 0.000056591 0.000254445 0.000258122 0.000134722 -0.000295109 -0.000035316 0.000042084 0.000235992 -0.000108592 0.000036324 -0.000108593 0.000055849 -0.000100797 0.000037028 -0.000047183 -0.000048167 -0.000010853 -0.000092348 -0.000137494 0.000017549 -0.000007670 -0.000019622 0.000024836 -0.000003397 0.000018813 0.000079895 -0.000009875 0.000045659 -0.000012408 0.000011757 -0.000009088 0.000011807 -0.000004526 -0.000020704 0.000026194 0.000032677 0.000025326 0.000009997 -0.000006979 0.000012683 0.000001640 0.000005673 -0.000010192 0.000007382 -0.000018207 0.000000209 0.000006676 0.000006621 -0.000006183 -0.000103629 -0.000096513 -0.000058711 -0.000133995 0.000005140 0.000017632 -0.000002026 0.000040070 -0.000019997 0.000027684 -0.000052423 0.000020653 -0.000003747 0.000029045 0.000048684 -0.000007379 0.000011926 -0.000002553 -0.000010824 0.000012221 0.000007940 -0.000015905 0.000004826 -0.000003253 -0.000025830 -0.000011107 0.000014959 -0.000021508 -0.000018292 0.000000682 -0.000026086 -0.000001482 0.000002057 0.000114242 -0.000000502 0.000037846 -0.000008491 0.000005470 0.000005907 0.000009139 0.000011051 -0.000014054 0.000000759 0.000000309 -0.000003878 0.000002900 0.000008828 -0.000001532 -0.000006666 0.000013941 -0.000011002 222.1772999999999 AuxInfo=1/0/N:8,11,18,17,13,16,15,14,10,4,5,12,9,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCCC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s3;s7;s7;s2;s9;s10;s9;s12s13;s12;s14;s16s17;s4;s4;s5;s5;s8;s8;s8;s10;s11;s11;s11;s14;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000180160 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:8,11,18,17,13,16,15,14,10,4,5,12,9,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCCC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s3;s7;s7;s2;s9;s10;s9;s12s13;s12;s14;s16s17;s4;s4;s5;s5;s8;s8;s8;s10;s11;s11;s11;s14;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2500.inp" -scrdir="/scratch/" chk=000180160-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 000180160 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000297 0.000079 0.031326 0.008246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.609043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.1009612720 214 500 214 64 64 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 35 35 35 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 0 222.1772999999999 AuxInfo=1/0/N:8,11,18,17,13,16,15,14,10,4,5,12,9,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCCC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s3;s7;s7;s2;s9;s10;s9;s12s13;s12;s14;s16s17;s4;s4;s5;s5;s8;s8;s8;s10;s11;s11;s11;s14;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342510 0.000000 2.528053 2.404047 0.000000 3.698148 2.393049 1.575211 0.000000 3.606659 1.467431 2.524482 1.558170 0.000000 1.268177 1.383561 1.559458 2.458599 2.403609 0.000000 3.177691 3.556713 1.551808 2.599127 3.712080 2.588754 0.000000 3.024594 3.412496 1.563657 2.619508 3.549823 2.476874 2.552298 0.000000 4.606941 4.778186 2.617372 3.176037 4.579005 3.950670 1.455892 3.246820 0.000000 3.002014 3.934602 2.568506 3.713917 4.474739 2.882937 1.402854 3.548569 2.455504 0.000000 2.888410 1.461531 3.811634 3.805507 2.562399 2.496819 4.879514 4.668339 6.171403 4.993303 0.000000 5.558228 5.965625 3.942248 4.541093 5.861738 5.090325 2.509270 4.562217 1.455175 2.830290 7.279982 0.000000 4.316253 5.300279 3.898957 4.917359 5.764319 4.304041 2.478099 4.770133 2.856046 1.428381 6.299076 2.445622 0.000000 5.438497 5.229067 3.062676 3.126029 4.676110 4.596734 2.557207 3.340920 1.439806 3.803818 6.686773 2.466857 4.293254 0.000000 5.423375 6.165359 4.430630 5.251125 6.349370 5.216014 2.879065 5.180379 2.500742 2.447067 7.314987 1.432461 1.391558 3.786873 0.000000 6.936154 7.207110 5.119674 5.499338 6.913907 6.400958 3.823510 5.576561 2.502372 4.265454 8.567004 1.435181 3.754314 2.822792 2.484263 0.000000 6.811303 6.588859 4.459308 4.395395 5.929282 5.991161 3.831704 4.618239 2.480243 4.934285 8.044848 2.838990 5.120765 1.396679 4.271347 2.436103 0.000000 7.475876 7.480771 5.336948 5.454008 6.954299 6.785002 4.341643 5.611793 2.886492 5.131101 8.907909 2.466327 4.911501 2.454607 3.766747 1.394356 1.428525 0.000000 4.364025 3.090080 2.213545 1.101185 2.196844 3.168825 2.586175 3.428853 2.838793 3.652696 4.441034 4.037691 4.633388 2.813567 4.791119 4.896088 3.941581 4.870586 0.000000 4.447355 3.199962 2.227861 1.103116 2.196588 3.263812 3.290481 2.638286 3.555055 4.560173 4.540620 4.974313 5.719345 3.051696 5.890452 5.736171 4.182351 5.430038 1.777974 0.000000 4.214634 2.121839 3.233083 2.227247 1.109439 3.103372 4.594756 3.861579 5.385390 5.448641 2.861625 6.743466 6.775652 5.265088 7.329313 7.723673 6.464846 7.617825 2.996728 2.360755 0.000000 4.341232 2.128359 3.339060 2.224275 1.107239 3.192301 4.231312 4.547822 4.996630 4.868796 2.870662 6.144730 6.025733 5.129145 6.576689 7.146492 6.282246 7.216581 2.357079 2.904510 1.786614 0.000000 3.324683 3.331665 2.210821 2.796859 3.385083 2.732620 3.518769 1.106213 4.227322 4.497135 4.438855 5.599952 5.791640 4.116598 6.250291 6.567052 5.349211 6.475908 3.797398 2.580635 3.377351 4.470644 0.000000 2.700343 3.834731 2.189938 3.551632 4.322024 2.650067 2.825376 1.103412 3.662253 3.443785 4.917777 4.772440 4.599107 4.036650 5.153176 5.866116 5.266288 6.081812 4.309642 3.717046 4.681886 5.311622 1.789122 0.000000 4.053005 4.343430 2.221164 2.990755 4.215836 3.468278 2.775575 1.101997 2.941823 3.942089 5.673201 4.218671 4.957569 2.688205 5.072386 5.005322 3.801970 4.851539 3.598989 2.736184 4.496544 5.140736 1.794183 1.789076 0.000000 2.218826 3.506475 2.756074 3.968924 4.377401 2.443370 2.159158 3.717278 3.449926 1.092451 4.325435 3.921998 2.173430 4.705635 3.421842 5.357016 5.921669 6.204288 4.099717 4.888716 5.322389 4.797397 4.515540 3.457166 4.365367 0.000000 3.613305 2.127889 4.391283 4.218761 2.858206 3.205629 5.651414 4.997984 6.881121 5.923755 1.107525 8.089583 7.277012 7.220693 8.241246 9.327350 8.563744 9.544351 4.976526 4.733519 2.712929 3.239907 4.523551 5.306475 5.987674 5.295885 0.000000 2.412906 2.081900 4.070145 4.452402 3.448740 2.548218 5.002169 4.797892 6.399582 4.873801 1.102546 7.416517 6.138041 7.075181 7.284799 8.775034 8.460471 9.238185 5.107555 5.222347 3.806782 3.849221 4.654102 4.795283 5.867270 4.026402 1.800005 0.000000 3.678648 2.125395 4.446647 4.238369 2.905887 3.243532 5.322965 5.518995 6.558201 5.333198 1.106407 7.565393 6.519914 7.119658 7.529432 8.832582 8.429320 9.219626 4.645220 5.058828 3.315573 2.778708 5.375819 5.821835 6.466736 4.689249 1.797889 1.802026 0.000000 5.205944 4.738245 2.713464 2.507549 4.043841 4.250801 2.810309 2.811284 2.197659 4.196027 6.192261 3.466196 4.968152 1.091542 4.687395 3.913775 2.140712 3.431148 2.472160 2.132793 4.457061 4.610395 3.357580 3.714330 2.168007 4.926140 6.585526 6.665254 6.698569 0.000000 4.658124 5.845104 4.750609 5.809613 6.482221 4.871693 3.454230 5.619031 3.951205 2.182152 6.653527 3.444930 1.095486 5.388719 2.164402 4.645583 6.191002 5.887617 5.553083 6.676176 7.512350 6.690972 6.605425 5.314336 5.905044 2.482707 7.683143 6.354678 6.805241 6.047483 0.000000 6.415974 7.214449 5.527192 6.312651 7.401246 6.276629 3.975612 6.239631 3.488569 3.448962 8.319462 2.185738 2.170530 4.651396 1.096563 2.697967 4.889645 4.089105 5.787061 6.937078 8.395904 7.567260 7.320194 6.164208 6.077654 4.333873 9.274281 8.255678 8.478657 5.626267 2.512763 0.000000 7.710533 8.103849 6.080147 6.514533 7.879858 7.270104 4.688113 6.563138 3.485541 4.881069 9.416585 2.180787 4.073575 3.919603 2.686939 1.096890 3.437889 2.166892 5.870593 6.807331 8.734113 8.056424 7.584826 6.757082 6.020063 5.949591 10.231510 9.569685 9.631109 5.010660 4.779025 2.433932 0.000000 7.529512 7.124744 5.087260 4.810662 6.308391 6.638388 4.715344 5.082990 3.467352 5.913413 8.577703 3.934795 6.192624 2.160683 5.367136 3.426369 1.095808 2.188666 4.423614 4.360797 6.686279 6.668169 5.645007 5.826920 4.179964 6.854251 8.984412 9.072292 8.984782 2.455468 7.270181 5.966833 4.342075 0.000000 8.567094 8.535457 6.404648 6.442977 7.940822 7.868832 5.437021 6.614131 3.981812 6.198989 9.966456 3.461544 5.883086 3.442850 4.650585 2.167910 2.192980 1.095381 5.829915 6.337032 8.562509 8.165492 7.439664 7.089031 5.786525 7.278851 10.582416 10.321111 10.260084 4.325505 6.807986 4.785520 2.507333 2.519654 0.000000 C16H17NO 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 0 222.1772999999999 AuxInfo=1/0/N:8,11,18,17,13,16,15,14,10,4,5,12,9,7,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:35O1NCCCC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s3;s7;s7;s2;s9;s10;s9;s12s13;s12;s14;s16s17;s4;s4;s5;s5;s8;s8;s8;s10;s11;s11;s11;s14;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8509278 0.2845673 0.2403398 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= 10153 NPrTT= 51789 LenC2= 9347 LenP2D= 31037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.80D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.590228105833 -748.550972662355 0.039255443478 -748.774736203376 -0.223763541021 -748.761250626242 0.013485577134 -748.864491191867 -0.103240565625 -748.896057083253 -0.031565891386 -748.897681549756 -0.001624466503 -748.897829073425 -0.000147523669 -748.897831998004 -0.000002924579 -748.898066920290 -0.000234922286 -748.898067066474 -0.000000146184 -748.898067286787 -0.000000220313 -748.898067530632 -0.000000243844 -748.898067573292 -0.000000042661 -748.898067577437 -0.000000004145 -748.898067577664 -0.000000000227 -748.898067577721 -0.000000000057 -748.898067577754 -0.000000000033 -748.898067578 18 7.450449165255e+02 -4.297679218678e+03 1.525635273303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605916. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 4.73D+02 1.05D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.08D+02 2.18D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 5.58D-01 7.17D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.62D-04 9.32D-04. 64 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 2.81D-08 1.70D-05. 5 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 3.53D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.43D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 492 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.035 11.540 195.379 2.317 -2.099 110.510 408.411 39.973 433.288 15.476 2.098 191.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2851.500S Fri Oct 6 12:17:46 2017 -18.72739 -14.03365 -9.99039 -9.94433 -9.93267 -9.92798 -9.91684 -9.91535 -9.91371 -9.90961 -9.90584 -9.90506 -9.90450 -9.90333 -9.90058 -9.89991 -9.89295 -9.88623 -0.94336 -0.86536 -0.79311 -0.75337 -0.73582 -0.69713 -0.67282 -0.66726 -0.64451 -0.64177 -0.60155 -0.56487 -0.55368 -0.54060 -0.52292 -0.48180 -0.45874 -0.45540 -0.44411 -0.43872 -0.43293 -0.40877 -0.39516 -0.39171 -0.38644 -0.37315 -0.36881 -0.36668 -0.36013 -0.35053 -0.34691 -0.33828 -0.33714 -0.33129 -0.32302 -0.31732 -0.30258 -0.29682 -0.28903 -0.28439 -0.27724 -0.24743 -0.21870 -0.20477 -0.19854 -0.18915 -0.06782 -0.03926 -0.01786 -0.00657 0.05113 0.05927 0.07769 0.08306 0.09692 0.10599 0.11134 0.11426 0.12114 0.12572 0.12864 0.13200 0.14027 0.14559 0.14894 0.15568 0.16128 0.16551 0.17167 0.17319 0.18206 0.18739 0.19971 0.20680 0.21426 0.21619 0.22343 0.22687 0.22834 0.23573 0.24596 0.25092 0.25985 0.26541 0.27050 0.28163 0.28725 0.29828 0.30668 0.31263 0.31624 0.32576 0.33233 0.33550 0.34514 0.35092 0.35712 0.36765 0.36905 0.37316 0.37653 0.38634 0.38988 0.39396 0.40489 0.40558 0.40951 0.41231 0.42530 0.43131 0.43423 0.44202 0.44660 0.45440 0.47114 0.47952 0.48587 0.49464 0.49933 0.51906 0.53121 0.54177 0.56878 0.57733 0.58660 0.59935 0.60963 0.61294 0.62102 0.63432 0.65312 0.66958 0.68695 0.71663 0.72963 0.74378 0.78401 0.79327 0.80443 0.82231 0.83348 0.85482 0.87422 0.89523 0.91652 0.92147 0.94176 0.95115 0.96846 0.98187 0.99575 1.00473 1.00892 1.01456 1.02192 1.05543 1.06694 1.08659 1.11886 1.12712 1.13174 1.13931 1.16571 1.17255 1.19718 1.19884 1.22124 1.23017 1.26614 1.28245 1.33220 1.35577 1.39864 1.40745 1.49291 1.49535 1.52823 1.75718 22.29790 22.47959 22.50442 22.53414 22.56583 22.57711 22.58313 22.62992 22.63382 22.67153 22.67602 22.71050 22.73387 22.75331 22.78172 22.80621 31.49387 41.59500 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 O N 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 -0.279505 -0.118706 0.063966 -0.502864 -0.407069 0.124693 0.357085 -0.765873 0.144191 -0.397504 -0.619196 0.405769 -0.267156 -0.331079 -0.472510 -0.439646 -0.304581 -0.248486 0.263617 0.221989 0.225050 0.230920 0.214800 0.262882 0.243302 0.278444 0.223387 0.274076 0.228469 0.234623 0.226955 0.237927 0.237747 0.225591 0.228693 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 N C C C C C C C C C C C C C C C C -0.279505 -0.118706 0.063966 -0.017258 0.048902 0.124693 0.357085 -0.044890 0.144191 -0.119061 0.106735 0.405769 -0.040201 -0.096456 -0.234583 -0.201898 -0.078990 -0.019793 0.00000 1.93418913e-01 -1.23739893e+00 -9.27150000e-01 2.33035156e+02 1.15400212e+01 1.95379377e+02 2.31655331e+00 -2.09891605e+00 1.10510086e+02 -43.6486 -13.6696 -8.3027 -0.0007 -0.0004 -0.0002 8.6983 48.8986 80.1048 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.5372 48.8553 80.0852 96.2829 152.4862 156.4619 168.3906 193.4982 196.2915 219.2150 224.7544 274.3978 288.0813 298.1136 319.4186 400.0502 419.3337 444.1092 471.8204 492.2556 514.6927 537.4369 579.1162 624.8817 640.5185 657.0154 675.8692 714.2778 747.1937 764.2452 786.6036 788.7734 813.9721 817.4511 861.2858 878.1975 915.6550 930.2894 951.2968 961.0524 980.8613 986.3168 989.2804 994.2869 1014.6816 1035.0449 1071.3345 1082.1135 1102.3060 1131.2131 1141.1965 1144.6146 1155.6072 1177.0177 1189.9639 1204.2713 1233.0756 1239.4396 1246.3165 1265.9392 1275.5226 1287.4839 1315.5889 1366.9968 1383.7335 1399.1252 1403.7650 1408.8810 1421.4107 1440.5082 1455.7815 1467.8048 1475.3074 1478.9556 1479.3755 1485.0939 1507.9501 1515.8774 1586.7512 1599.6793 1623.2077 1629.2813 2957.8967 2966.0129 2984.7452 3007.4619 3025.6216 3041.8689 3081.3969 3093.0892 3099.0603 3103.9604 3119.2972 3122.5805 3131.8042 3147.8068 3156.2891 3174.5319 3185.9670 2.3625 4.2710 3.1045 3.2895 3.6090 1.0852 3.9724 4.0168 3.3957 3.9608 1.1896 3.2020 2.6773 3.4208 3.9331 3.6327 4.3287 3.1827 3.2712 4.8320 6.5393 5.4988 3.2845 5.8906 4.2099 3.3797 6.3662 6.9643 1.3004 4.6432 5.2300 1.9441 1.3854 1.5708 3.3447 1.7645 2.1343 1.4030 2.8987 1.4197 1.6683 1.3564 2.0024 1.7441 3.3334 2.3932 1.8617 2.2123 1.6816 1.7735 2.2585 1.9795 1.4293 1.1177 1.4006 1.2212 2.0555 1.2906 1.8903 2.6976 1.9623 1.9641 1.5608 2.4564 1.2282 2.5064 1.8748 4.8795 1.3150 2.3500 2.2809 1.0639 1.0722 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