Gaussian 09 GINC-KIMIK2063 CBGUSER 000276967 EM64L-G09RevD.01 21-Mar-2018 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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4843.inp" -scrdir="/scratch/" chk=000276967.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276967 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 3 7 3 4 17 5 6 7 11 12 8 13 14 9 15 16 18 19 10 20 21 10 22 23 24 25 26 27 28 29 30 31 1.4631 1.4414 1.4945 1.5038 1.0228 1.5393 1.5388 1.5618 1.5329 1.5347 1.5319 1.1072 1.1061 1.5341 1.1067 1.1066 1.0997 1.1005 1.5346 1.1048 1.1097 1.5343 1.1102 1.1049 1.1056 1.1062 1.093 1.0973 1.0974 1.0958 1.0959 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 5 2 2 2 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 1 1 1 4 4 18 5 5 5 10 10 20 6 6 6 10 10 22 8 8 8 9 9 24 4 4 4 26 26 27 4 4 4 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 4 17 17 2 5 6 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 109.7396 108.7758 112.7886 111.9136 105.1665 109.5524 105.8833 109.3761 113.1506 113.2934 104.111 108.5799 111.366 111.2033 111.0111 110.3968 111.2704 108.8867 109.6589 110.7449 110.1672 105.9653 111.1294 109.6893 109.3596 109.3626 110.0731 107.1409 106.6268 104.5955 107.4832 114.2271 113.2681 109.9857 111.3756 109.9269 109.0373 110.2969 109.5344 106.5416 111.4544 108.8904 109.8733 109.5646 110.3673 106.5571 110.4418 109.9991 110.0593 109.9464 110.1212 106.1875 111.8442 110.8681 111.2947 108.062 108.3924 106.1506 111.2398 112.0276 111.5059 107.2869 106.8032 107.7142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 4 4 4 17 17 17 3 3 3 17 17 17 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 2 2 2 11 11 11 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 11 11 11 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 5 6 4 18 19 1 5 6 1 5 6 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 18 19 1 18 19 1 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 24.7059 -92.7486 144.7479 -20.1165 -141.4691 101.6391 -19.4306 98.1435 -134.5364 105.3465 -137.0795 -9.7593 7.5346 -111.0164 127.2263 -117.7556 123.6934 1.9361 -66.3498 171.3122 55.7864 178.8659 56.5279 -58.998 51.6262 -70.7118 173.7624 68.5532 -52.498 -169.7249 -176.7701 62.1787 -55.0482 -51.5352 -172.5864 70.1867 7.3402 122.3495 -110.6749 124.0788 -120.9119 6.0637 -112.5916 2.4177 129.3933 176.7303 -62.5859 55.3249 62.7584 -176.5578 -58.6469 -60.9219 59.7619 177.6728 179.0661 -60.8565 59.9546 -65.422 54.6554 175.4665 58.3694 178.4468 -60.7421 -54.3778 -176.9341 66.6133 66.8801 -55.6761 -172.1288 -176.2192 61.2245 -55.2281 54.351 -66.6304 177.013 175.5939 54.6125 -61.7441 -66.9538 172.0648 55.7082 57.7288 179.2683 -64.0697 -179.928 -58.3885 58.2735 -62.971 58.5685 175.2304 -57.756 -179.3266 64.0061 62.8307 -58.7399 -175.4073 179.8659 58.2952 -58.3721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5878 LenP2D= 20326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.71D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00306 0.00326 0.00476 0.00495 0.00587 0.00791 0.01823 0.01975 0.02878 0.03662 0.03871 0.04064 0.04155 0.04324 0.04533 0.04761 0.04840 0.04959 0.05084 0.05483 0.05502 0.05507 0.05536 0.05581 0.05760 0.05907 0.06219 0.06883 0.07493 0.07910 0.07981 0.08068 0.08096 0.08185 0.08306 0.08436 0.08809 0.10601 0.11128 0.11473 0.12001 0.12021 0.12594 0.13454 0.15667 0.15918 0.16006 0.16010 0.16041 0.16133 0.16304 0.17049 0.17591 0.21270 0.24637 0.26939 0.27431 0.27738 0.27904 0.28870 0.28945 0.29098 0.29494 0.30048 0.31235 0.32077 0.32601 0.32655 0.32906 0.32963 0.32971 0.33051 0.33083 0.33156 0.33185 0.33197 0.33665 0.33753 0.34007 0.34070 0.34120 0.34154 0.34388 0.35614 0.40249 0.44095 RFO step: Lambda=-3.66902992D-07. 1 2 3 0.00158433 0.00000156 0.00000000 0.00000793 0.00000787 0.00000787 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 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 D92 D93 D94 D95 D96 D97 D98 D99 2.87003 2.77724 2.79412 2.85491 1.94922 2.92544 2.90701 2.98115 2.91911 2.92410 2.92185 2.09317 2.09046 2.92127 2.09312 2.09513 2.08439 2.09757 2.92279 2.09241 2.09302 2.92420 2.09154 2.09205 2.09210 2.09839 2.09245 2.08707 2.08571 2.08792 2.09009 2.09130 1.82424 1.90282 1.91825 1.92098 1.82279 1.90428 1.86832 1.96003 1.95711 1.94429 1.80047 1.94364 1.90703 1.94159 1.94068 1.92701 1.95359 1.87421 1.91748 1.92623 1.92759 1.86180 1.95745 1.89364 1.88578 1.92336 1.91808 1.88361 1.85788 1.86662 1.93206 1.96907 1.93032 1.90660 1.94199 1.91440 1.89987 1.92791 1.90409 1.87407 1.94358 1.89628 1.91214 1.90744 1.92891 1.87387 1.93154 1.92355 1.90956 1.92116 1.91067 1.86617 1.93758 1.92792 1.93193 1.89275 1.89359 1.87843 1.93734 1.93277 1.93143 1.88738 1.87751 1.89568 0.62364 -1.47525 2.70183 -0.54565 -2.65480 1.55304 -0.46102 1.60013 -2.47800 1.64590 -2.57613 -0.37108 0.12863 -1.95543 2.19438 -1.97662 2.22250 0.08913 -1.12650 3.04001 1.02165 -3.13879 1.02772 -0.99064 0.93243 -1.18424 3.08059 1.14968 -0.97896 -3.01685 3.13884 1.01020 -1.02769 -0.93080 -3.05943 1.18586 0.26458 2.30663 -1.83523 2.35006 -1.89108 0.25025 -1.77753 0.26452 2.40584 3.02518 -1.15767 0.92111 1.02716 3.12750 -1.07691 -1.13622 0.96412 3.04290 3.07026 -1.11628 0.98689 -1.23696 0.85968 2.96285 0.92694 3.02358 -1.15643 -0.96069 -3.09917 1.13820 1.12567 -1.01281 -3.05863 -3.10312 1.04159 -1.00423 0.95823 -1.14347 3.09748 3.06982 0.96812 -1.07412 -1.13974 3.04174 0.99950 0.97634 3.10551 -1.13045 3.10701 -1.04701 1.00021 -1.12006 1.00911 3.05633 -0.97348 -3.10405 1.13265 1.12164 -1.00893 -3.05541 -3.10305 1.04957 -0.99691 -0.00022 0.00003 0.00003 -0.00001 -0.00002 0.00007 0.00008 -0.00006 0.00007 0.00008 0.00001 -0.00001 0.00003 0.00007 -0.00002 0.00000 0.00005 0.00004 0.00008 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00007 0.00001 0.00005 0.00006 0.00005 0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00006 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00008 0.00001 0.00002 0.00006 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00065 -0.00009 0.00023 0.00010 -0.00002 0.00010 0.00001 -0.00023 0.00011 -0.00002 0.00001 0.00000 0.00009 0.00013 0.00000 0.00005 0.00014 0.00015 0.00008 0.00002 0.00002 0.00005 0.00003 0.00002 0.00001 0.00012 0.00022 0.00011 0.00012 0.00019 0.00013 0.00013 0.00013 -0.00005 0.00034 0.00055 0.00011 -0.00002 0.00005 -0.00023 -0.00026 0.00034 -0.00008 -0.00018 0.00009 0.00001 -0.00005 0.00019 0.00032 -0.00007 -0.00055 -0.00001 0.00024 0.00005 -0.00009 -0.00014 0.00006 0.00012 -0.00013 0.00019 -0.00001 0.00009 0.00040 -0.00032 0.00007 -0.00021 -0.00026 0.00006 0.00003 0.00006 0.00009 0.00002 0.00002 -0.00006 -0.00005 0.00007 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00008 0.00004 0.00002 0.00032 -0.00002 -0.00043 -0.00001 0.00004 0.00011 0.00004 -0.00011 0.00008 -0.00001 -0.00004 0.00004 -0.00047 -0.00026 -0.00068 -0.00001 0.00032 0.00029 0.00077 0.00070 0.00077 0.00164 0.00157 0.00164 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0.00017 -0.00002 -0.00009 0.00009 -0.00010 -0.00003 0.00016 0.00019 0.00019 -0.00027 -0.00010 -0.00012 0.00011 0.00029 -0.00020 -0.00062 0.00005 0.00009 0.00040 0.00027 -0.00031 0.00002 0.00001 -0.00008 0.00009 -0.00045 -0.00020 -0.00047 -0.00118 -0.00127 -0.00121 0.00183 0.00181 0.00164 0.00286 0.00285 0.00268 -0.00239 -0.00220 -0.00287 -0.00347 -0.00328 -0.00394 -0.00035 -0.00040 -0.00010 -0.00024 -0.00030 0.00000 0.00002 -0.00004 0.00026 0.00064 0.00077 0.00025 0.00068 0.00082 0.00030 0.00034 0.00047 -0.00004 0.00201 0.00255 0.00188 0.00160 0.00213 0.00146 0.00213 0.00266 0.00199 0.00080 0.00092 0.00090 0.00124 0.00137 0.00135 0.00124 0.00136 0.00134 0.00021 0.00020 0.00012 -0.00022 -0.00023 -0.00031 0.00004 0.00002 -0.00005 -0.00007 0.00023 -0.00009 -0.00008 0.00022 -0.00010 0.00039 0.00069 0.00037 -0.00023 -0.00003 -0.00022 -0.00060 -0.00041 -0.00059 0.00000 0.00020 0.00002 0.00023 0.00036 0.00044 -0.00012 0.00000 0.00008 0.00009 0.00022 0.00030 -0.00024 -0.00054 -0.00054 -0.00043 -0.00073 -0.00073 -0.00031 -0.00061 -0.00061 2.86911 2.77711 2.79444 2.85506 1.94912 2.92565 2.90727 2.98070 2.91931 2.92430 2.92182 2.09314 2.09056 2.92154 2.09304 2.09515 2.08453 2.09768 2.92304 2.09237 2.09299 2.92428 2.09154 2.09206 2.09212 2.09846 2.09264 2.08709 2.08586 2.08811 2.09022 2.09141 1.82445 1.90309 1.91877 1.92142 1.82277 1.90439 1.86852 1.95977 1.95702 1.94437 1.80019 1.94339 1.90720 1.94167 1.94032 1.92757 1.95380 1.87409 1.91673 1.92624 1.92809 1.86192 1.95736 1.89334 1.88578 1.92347 1.91782 1.88418 1.85781 1.86715 1.93225 1.96895 1.93024 1.90620 1.94162 1.91432 1.90016 1.92791 1.90411 1.87424 1.94356 1.89619 1.91223 1.90734 1.92888 1.87403 1.93173 1.92374 1.90929 1.92105 1.91055 1.86628 1.93787 1.92773 1.93131 1.89281 1.89369 1.87884 1.93761 1.93246 1.93145 1.88739 1.87743 1.89577 0.62319 -1.47545 2.70135 -0.54683 -2.65607 1.55182 -0.45920 1.60194 -2.47636 1.64876 -2.57328 -0.36840 0.12624 -1.95763 2.19151 -1.98009 2.21922 0.08518 -1.12684 3.03961 1.02155 -3.13903 1.02742 -0.99064 0.93245 -1.18428 3.08085 1.15031 -0.97819 -3.01660 3.13952 1.01102 -1.02739 -0.93046 -3.05896 1.18582 0.26659 2.30918 -1.83335 2.35165 -1.88894 0.25171 -1.77541 0.26718 2.40783 3.02597 -1.15675 0.92201 1.02840 3.12886 -1.07556 -1.13498 0.96548 3.04424 3.07047 -1.11609 0.98702 -1.23718 0.85945 2.96255 0.92698 3.02360 -1.15648 -0.96077 -3.09894 1.13811 1.12559 -1.01258 -3.05872 -3.10273 1.04229 -1.00385 0.95801 -1.14350 3.09726 3.06922 0.96772 -1.07471 -1.13974 3.04194 0.99951 0.97657 3.10586 -1.13001 3.10688 -1.04701 1.00030 -1.11997 1.00932 3.05663 -0.97372 -3.10459 1.13212 1.12121 -1.00966 -3.05614 -3.10336 1.04895 -0.99753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000029 0.006614 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.816631e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 3 7 3 4 17 5 6 7 11 12 8 13 14 9 15 16 18 19 10 20 21 10 22 23 24 25 26 27 28 29 30 31 1.5188 1.4697 1.4786 1.5108 1.0315 1.5481 1.5383 1.5776 1.5447 1.5474 1.5462 1.1077 1.1062 1.5459 1.1076 1.1087 1.103 1.11 1.5467 1.1073 1.1076 1.5474 1.1068 1.1071 1.1071 1.1104 1.1073 1.1044 1.1037 1.1049 1.106 1.1067 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 3 3 3 4 1 1 1 2 2 5 2 2 2 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 1 1 1 4 4 18 5 5 5 10 10 20 6 6 6 10 10 22 8 8 8 9 9 24 4 4 4 26 26 27 4 4 4 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 4 17 17 2 5 6 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 104.5213 109.0235 109.9077 110.0638 104.4382 109.1074 107.0469 112.3012 112.1344 111.3995 103.1595 111.3622 109.2646 111.2447 111.1927 110.4095 111.9325 107.3841 109.8637 110.3649 110.4427 106.6731 112.1539 108.4978 108.047 110.2004 109.8981 107.9228 106.4487 106.9495 110.6989 112.8194 110.5993 109.2401 111.2676 109.6873 108.8547 110.4612 109.0962 107.3763 111.3588 108.649 109.5576 109.2881 110.5182 107.3649 110.6692 110.2112 109.41 110.0742 109.4732 106.9237 111.0152 110.4619 110.6915 108.4467 108.4949 107.6264 111.0013 110.7395 110.6628 108.139 107.5734 108.6145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 7 3 3 3 4 4 4 17 17 17 3 3 3 17 17 17 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 2 2 2 11 11 11 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 11 11 11 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 5 6 4 18 19 1 5 6 1 5 6 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 18 19 1 18 19 1 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 35.7322 -84.5256 154.8032 -31.2635 -152.1087 88.9824 -26.4148 91.6808 -141.9791 94.3031 -147.6013 -21.2613 7.37 -112.038 125.7287 -113.2522 127.3398 5.1065 -64.5436 174.1799 58.5365 -179.8396 58.884 -56.7594 53.4244 -67.852 176.5045 65.8717 -56.0901 -172.8528 179.842 57.8802 -58.8825 -53.3308 -175.2926 67.9447 15.1593 132.1602 -105.1509 134.6484 -108.3506 14.3382 -101.845 15.1559 137.8447 173.3298 -66.3296 52.7756 58.8517 179.1923 -61.7025 -65.1005 55.2401 174.3453 175.913 -63.9583 56.5447 -70.8727 49.256 169.759 53.1095 173.2382 -66.2588 -55.0437 -177.5693 65.2139 64.496 -58.0295 -175.2463 -177.7956 59.6789 -57.5379 54.9028 -65.5158 177.4724 175.8879 55.4693 -61.5425 -65.3025 174.2789 57.2671 55.9401 177.9325 -64.7701 178.0183 -59.9893 57.3081 -64.1748 57.8176 175.115 -55.7763 -177.849 64.8963 64.2652 -57.8075 -175.0621 -177.7916 60.1357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349166 0.000000 1.463149 1.494519 0.000000 2.409389 1.503847 2.437611 0.000000 2.453133 2.475807 1.539328 3.304260 0.000000 2.396054 2.531756 1.538798 3.678268 2.571148 0.000000 1.441440 2.417824 2.375541 1.561765 3.195405 3.596266 0.000000 3.006749 3.842236 2.535174 4.597100 1.531891 2.973153 4.065241 0.000000 2.960854 3.878327 2.534404 4.868348 2.970253 1.534081 4.381537 2.520655 0.000000 3.578924 4.330831 2.955086 5.354261 2.532844 2.535608 4.897502 1.534586 1.534303 0.000000 3.543450 2.465837 3.421306 1.532897 3.683445 4.837455 2.553550 5.066566 5.943048 6.097179 0.000000 3.442875 2.509680 3.600509 1.534688 4.725979 4.467937 2.552084 5.977469 5.780698 6.536499 2.518896 0.000000 3.399054 2.680495 2.167649 3.773325 1.107166 2.897929 4.047620 2.184953 3.435239 2.849454 3.974971 5.117383 0.000000 2.671373 2.711977 2.176810 3.077261 1.106069 3.515612 2.940993 2.176783 3.956335 3.492062 3.062817 4.603873 1.767165 0.000000 2.574226 2.807811 2.177230 3.729437 3.515552 1.106732 3.634376 3.952588 2.168885 3.487838 5.099856 4.154742 3.904347 4.330880 0.000000 3.358533 2.747832 2.172883 4.142212 2.900042 1.106598 4.404406 3.434001 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85938 0.93839 0.92126 1.04294 1.33544 1.05764 0.26405 0.45008 0.27743 1.15941 0.83079 0.83209 0.82221 0.88596 1.07177 1.07732 0.08949 0.25198 0.36831 1.17457 0.81384 0.75448 0.47613 0.84743 0.92575 0.69570 -0.06697 0.07388 -0.02710 1.17444 0.81398 0.73981 0.45639 0.83783 0.88296 0.81882 -0.01383 -0.00322 0.02237 1.17428 0.81412 0.72626 0.61136 0.88646 0.87458 0.91004 0.10351 0.11753 0.22160 1.17427 0.81413 0.72422 0.64019 0.87958 0.88341 0.91223 0.09708 0.16233 0.21761 1.17441 0.81405 0.74738 0.63193 0.72052 0.95583 0.92126 0.07379 0.21776 0.14192 1.17427 0.81424 0.72245 0.62208 0.86280 0.89333 0.91163 0.06425 0.14137 0.18006 1.17427 0.81424 0.72309 0.62295 0.86971 0.88504 0.91150 0.10079 0.10797 0.18463 1.17428 0.81427 0.72395 0.61535 0.89432 0.86124 0.90831 0.15104 0.05738 0.18976 1.17425 0.81420 0.72952 0.67589 0.91490 0.88218 0.92004 0.20819 0.16089 0.23290 1.17423 0.81423 0.72679 0.69960 0.90576 0.89142 0.92821 0.20189 0.18701 0.25587 0.51198 0.26779 0.51659 0.28263 0.51238 0.27483 0.51288 0.28250 0.50768 0.22141 0.51929 0.26200 0.52074 0.27263 0.51641 0.29210 0.51095 0.27488 0.51042 0.26722 0.51650 0.29086 0.51612 0.28402 0.51524 0.29372 0.51631 0.28349 0.51333 0.26273 0.51456 0.25871 0.51384 0.26063 0.51399 0.25470 0.51381 0.26242 1.0694 -0.6646 -0.3505 1.3070 -70.9324 -72.9871 -77.3605 -1.2217 2.8512 2.3595 2.8276 0.7729 -3.6005 -1.2217 2.8512 2.3595 6.2511 10.4472 4.6342 0.3963 0.4075 4.8931 1.4842 2.3414 -0.7863 1.6580 -2165.2882 -566.8741 -340.1525 25.4763 -9.5858 26.4590 12.2319 -2.4655 14.5968 -462.1358 -407.6533 -148.9247 7.4712 -2.7592 4.3673 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369103 0.000000 1.518754 1.478586 0.000000 2.441626 1.510752 2.434094 0.000000 2.498480 2.513954 1.548075 3.279807 0.000000 2.458223 2.503329 1.538322 3.712501 2.549666 0.000000 1.469654 2.419964 2.363435 1.577555 3.081884 3.666210 0.000000 3.037429 3.882129 2.564234 4.584600 1.546179 2.979876 3.956860 0.000000 3.007573 3.875726 2.559227 4.904487 2.979557 1.545869 4.429088 2.544855 0.000000 3.621536 4.373477 2.996556 5.377911 2.552985 2.554735 4.865238 1.546675 1.547421 0.000000 3.664949 2.523631 3.473127 1.544726 3.731179 4.885152 2.576992 5.133366 6.023999 6.177250 0.000000 3.379524 2.493847 3.569100 1.547367 4.703859 4.483508 2.578359 5.947340 5.776838 6.540828 2.539217 0.000000 3.441122 2.729162 2.155943 3.760105 1.107660 2.825297 3.951463 2.193074 3.397147 2.842576 4.016556 5.128274 0.000000 2.728553 2.751166 2.187242 3.031437 1.106221 3.504992 2.784751 2.192987 3.981569 3.515056 3.104898 4.567109 1.775880 0.000000 2.638561 2.726974 2.162050 3.770156 3.496227 1.107631 3.778170 3.971326 2.190674 3.515045 5.140238 4.157868 3.827214 4.325758 0.000000 3.416457 2.728188 2.156937 4.165955 2.834375 1.108697 4.447332 3.404233 2.187594 2.844709 5.154585 4.925650 2.659150 3.837071 1.792169 0.000000 2.862745 1.031485 2.070946 2.101320 3.343794 2.490092 3.068991 4.583219 4.004663 4.782156 3.254375 2.427849 3.455854 3.740028 2.346348 2.608054 0.000000 2.078865 3.274835 3.276373 2.248333 4.130280 4.366339 1.103011 4.846570 5.052266 5.660645 3.256957 2.619410 5.028469 3.852818 4.245084 5.237889 3.699227 0.000000 2.131933 3.063993 2.866299 2.225511 3.013100 4.297303 1.109985 3.782713 4.868689 4.973642 2.577525 3.430974 3.921602 2.372507 4.623984 5.021911 3.902532 1.804328 0.000000 4.036745 4.690051 3.518199 5.341530 2.184077 3.986837 4.764334 1.107256 3.510641 2.194436 5.628358 6.790736 2.515997 2.527024 5.023628 4.235334 5.463892 5.686764 4.383167 0.000000 2.713111 4.195142 2.839152 4.597415 2.173535 3.376362 3.614434 1.107576 2.810601 2.177108 5.231749 5.899246 3.096522 2.500614 4.179663 4.069865 4.904137 4.338914 3.370961 1.784725 0.000000 2.680329 4.189566 2.835671 4.926909 3.380156 2.170008 4.142434 2.814088 1.106796 2.179671 6.134365 5.722187 4.066854 4.202000 2.480555 3.089906 4.350510 4.575776 4.590039 3.827212 2.626249 0.000000 3.997685 4.678408 3.510082 5.806167 3.984518 2.181992 5.429197 3.510708 1.107065 2.195678 6.977108 6.531564 4.224645 5.029945 2.533864 2.502102 4.616506 5.985211 5.941925 4.361363 3.824620 1.783811 0.000000 4.380583 5.426982 4.004181 6.341695 3.513906 3.514005 5.653254 2.191120 2.190021 1.107094 7.143195 7.493537 3.853724 4.358386 4.355054 3.852796 5.828405 6.359083 5.688496 2.538172 2.503496 2.504600 2.538478 0.000000 4.365921 4.569788 3.398941 5.760483 2.831914 2.836068 5.520035 2.183289 2.184763 1.110422 6.442353 6.927660 2.671426 3.842261 3.853640 2.676093 4.922649 6.404031 5.635755 2.510401 3.092912 3.095082 2.511646 1.781687 0.000000 4.166839 3.485317 4.311248 2.199776 4.551343 5.759550 2.824086 5.823709 6.809674 6.968675 1.107275 2.840204 4.967475 3.788421 5.945555 6.143499 4.162787 3.208239 2.649802 6.285680 5.750363 6.776906 7.799377 7.867608 7.336636 0.000000 4.499653 2.835007 4.060245 2.190607 4.364904 5.316832 3.540825 5.862570 6.601172 6.788161 1.104431 2.750592 4.401279 3.860998 5.522543 5.390438 3.350471 4.172682 3.666124 6.330285 6.104655 6.838789 7.470716 7.814135 6.904339 1.794363 0.000000 3.721209 2.731910 3.350008 2.192984 3.137151 4.819886 2.840839 4.501918 5.799939 5.680771 1.103710 3.503098 3.357971 2.337442 5.302604 5.029747 3.651761 3.724064 2.504087 4.825489 4.689814 5.983182 6.795307 6.614649 5.892933 1.794322 1.782182 0.000000 4.019293 3.463359 4.449618 2.200124 5.453416 5.474763 2.924299 6.657298 6.677018 7.388325 2.743643 1.104879 5.952825 5.136756 5.157526 5.980160 3.520833 2.671195 3.597037 7.450751 6.489021 6.510355 7.479162 8.296711 7.843393 2.595702 3.002361 3.792223 0.000000 3.178319 2.783857 3.566436 2.197670 4.923592 4.180531 2.746652 5.987331 5.396357 6.379005 3.504164 1.106030 5.431506 4.974605 3.621032 4.745128 2.459678 2.561442 3.783936 6.940747 5.863088 5.238285 6.051659 7.270920 6.841968 3.812508 3.800358 4.359318 1.790238 0.000000 4.206570 2.722787 4.050614 2.197175 5.154415 4.817804 3.538948 6.512110 6.250746 7.012682 2.845078 1.106669 5.359646 5.081991 4.476892 5.030322 2.423331 3.711792 4.330160 7.319147 6.623132 6.358180 6.915016 8.028843 7.243760 3.292975 2.607903 3.818117 1.784329 1.797059 0.000000 1.9593965 0.6051344 0.5588155 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5878 LenP2D= 20323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.72D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.411376607970 -521.501533301579 -0.090156693610 -521.718904521603 -0.217371220024 -521.720136528690 -0.001232007086 -521.724340228564 -0.004203699874 -521.724444187821 -0.000103959258 -521.724454050128 -0.000009862307 -521.724620036239 -0.000165986111 -521.724620362478 -0.000000326239 -521.724620396835 -0.000000034357 -521.724620466495 -0.000000069659 -521.724620468160 -0.000000001666 -521.724620468374 -0.000000000213 -521.724620468384 -0.000000000010 -521.724620468385 -0.000000000001 -521.724620468 15 5.193657226484e+02 -2.809266719778e+03 9.707449019047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20728248e-01 -2.61492930e-01 -1.37883233e-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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017030090 -0.009394645 0.014989470 -0.003007117 -0.001133989 0.004551749 0.009116682 -0.002294340 -0.016358349 0.001105499 0.003651244 -0.004704934 -0.002181741 0.003726347 -0.001963768 0.000973094 -0.001819385 -0.004893897 -0.001426275 0.001503944 0.003734459 -0.003172685 0.007630113 0.003668718 -0.004680431 -0.004744743 0.004444303 -0.006099173 0.001493492 0.002618612 0.002080131 0.003900348 -0.002944226 0.001466518 -0.002080095 -0.001624546 -0.000478687 -0.002108485 0.000024194 0.001461744 -0.001102069 0.000544959 0.003343769 0.001620858 0.000277286 -0.000662535 0.001683103 -0.002002759 -0.000802655 -0.006626200 0.000063917 0.007266079 0.000659953 0.001592613 0.007957174 0.005710758 0.000464489 -0.000603173 0.001792775 -0.000780942 -0.000361049 -0.001335438 -0.000932317 0.000322124 0.000916367 -0.001869733 -0.000744150 -0.001657742 -0.000786026 -0.001146512 0.000169156 0.000949214 0.000786566 -0.000233451 -0.002876652 0.006725403 0.002840645 0.006490615 0.002101629 -0.002581658 -0.004062354 -0.003674174 0.002348892 0.001347798 0.004259317 0.002537250 0.003982682 -0.004573340 -0.004816319 0.002673930 0.001678056 -0.000256686 -0.006618505 0.017030090 0.004471985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.730852559026 -521.730896925532 -0.000044366506 -521.730896454091 0.000000471441 -521.731062448727 -0.000165994636 -521.731062743908 -0.000000295182 -521.731062761090 -0.000000017181 -521.731062868486 -0.000000107396 -521.731062870692 -0.000000002206 -521.731062871090 -0.000000000398 -521.731062871106 -0.000000000016 -521.731062871089 0.000000000017 -521.731062871 11 5.189817836135e+02 -2.800116239477e+03 9.663874689378e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 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 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 -18.747233 -13.978289 -9.966501 -9.939992 -9.930861 -9.889305 -9.889017 -9.882976 -9.882168 -9.881694 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 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0.64298 0.73693 0.92502 0.91746 0.08349 0.19736 0.16132 1.17429 0.81425 0.72250 0.62844 0.85488 0.89239 0.91012 0.06264 0.14099 0.18045 1.17429 0.81425 0.72295 0.62908 0.86527 0.87930 0.91303 0.10131 0.10663 0.18541 1.17431 0.81428 0.72352 0.62292 0.88991 0.85447 0.90750 0.15068 0.06150 0.19189 1.17428 0.81423 0.72767 0.69038 0.90847 0.88094 0.91304 0.20804 0.16810 0.22396 1.17426 0.81425 0.72555 0.70819 0.90159 0.88406 0.92151 0.20570 0.18677 0.25060 0.51136 0.27280 0.51678 0.28225 0.51243 0.28468 0.51119 0.27968 0.50558 0.22259 0.51656 0.26394 0.51680 0.28769 0.51496 0.29562 0.51126 0.27229 0.51158 0.26493 0.51521 0.29410 0.51516 0.28454 0.51365 0.29860 0.51019 0.29045 0.51039 0.26819 0.51166 0.26227 0.51059 0.26763 0.50979 0.25755 0.50980 0.27068 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.283233 -0.367726 0.307254 0.267107 -0.434650 -0.491884 -0.396413 -0.380959 -0.391524 -0.390976 -0.709093 -0.772487 0.215844 0.200965 0.202880 0.209135 0.271838 0.219492 0.195506 0.189423 0.216449 0.223491 0.190690 0.200300 0.187746 0.199361 0.221425 0.226073 0.221779 0.232662 0.219525 0.00000 3.69636113e-01 -1.24326245e-01 -1.49495224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9395 -0.3160 -0.3800 1.0616 -70.4215 -73.0512 -78.2226 -0.8985 3.0810 2.5797 3.4769 0.8473 -4.3242 -0.8985 3.0810 2.5797 5.7634 12.4017 5.4443 -0.0290 1.8167 5.4366 0.6205 4.3979 -1.6696 1.8015 -2177.7920 -571.8576 -346.5885 21.7353 -6.6329 19.2458 6.1939 2.8232 5.2172 -466.2080 -409.4592 -152.5585 6.2167 -2.6864 2.8365 0 -521.7310629 3.069E-9 6.334E-5 2.5850125,0.6299151,-3.2149276,-0.6679796,2.2906812,1.9179079 C01 [X(C10H19N1O1)] 0.3696361 -0.1243262 -0.1494952 @ -0.000034599 0.000015844 -0.000270609 0.000011698 -0.000050446 0.000043913 0.000115409 -0.000006343 0.000313168 -0.000052851 0.000026176 -0.000015808 -0.000136064 0.000090378 -0.000050391 0.000021817 -0.000146842 -0.000103136 -0.000065025 -0.000080857 -0.000072112 0.000033189 0.000097378 0.000058981 -0.000077441 -0.000064016 0.000038967 -0.000046799 -0.000030384 0.000028435 0.000043459 0.000084507 -0.000096618 0.000016014 -0.000030990 0.000022960 -0.000014328 -0.000025632 0.000013374 0.000062938 -0.000031441 0.000021101 0.000025373 0.000035435 0.000036867 -0.000027465 0.000045813 0.000002573 0.000000318 0.000039219 -0.000040727 0.000074343 0.000032058 0.000031333 0.000026900 0.000039194 0.000009075 -0.000001173 -0.000020062 -0.000006659 -0.000013489 -0.000021929 -0.000001225 0.000021530 0.000007957 -0.000001335 -0.000000985 -0.000006630 -0.000003088 -0.000003042 -0.000031698 0.000020518 0.000016927 -0.000004542 -0.000016587 0.000044132 0.000035508 0.000033044 -0.000002436 -0.000030427 -0.000008302 -0.000080778 0.000020983 0.000031788 0.000059167 0.000014617 0.000014517 -0.000033153 -0.000013755 0.000017119 0.000016413 0.000010927 -0.000051137 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000276967 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5388.inp" -scrdir="/scratch/" chk=000276967-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 000276967 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000403 0.000095 0.009062 0.003266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.226115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.0159113517 158 364 158 47 47 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 31 31 31 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369103 0.000000 1.518755 1.478586 0.000000 2.441626 1.510752 2.434094 0.000000 2.498480 2.513953 1.548075 3.279807 0.000000 2.458224 2.503329 1.538322 3.712502 2.549666 0.000000 1.469654 2.419964 2.363436 1.577555 3.081884 3.666211 0.000000 3.037430 3.882129 2.564234 4.584600 1.546179 2.979877 3.956861 0.000000 3.007573 3.875725 2.559226 4.904486 2.979556 1.545869 4.429088 2.544855 0.000000 3.621537 4.373476 2.996556 5.377911 2.552986 2.554736 4.865239 1.546675 1.547421 0.000000 3.664949 2.523631 3.473128 1.544727 3.731179 4.885153 2.576992 5.133366 6.023999 6.177250 0.000000 3.379524 2.493847 3.569100 1.547367 4.703859 4.483508 2.578359 5.947340 5.776837 6.540828 2.539218 0.000000 3.441122 2.729162 2.155943 3.760105 1.107660 2.825297 3.951463 2.193073 3.397147 2.842576 4.016556 5.128274 0.000000 2.728553 2.751166 2.187243 3.031437 1.106221 3.504993 2.784752 2.192986 3.981569 3.515056 3.104899 4.567109 1.775880 0.000000 2.638561 2.726974 2.162050 3.770156 3.496227 1.107631 3.778170 3.971326 2.190674 3.515045 5.140238 4.157867 3.827214 4.325758 0.000000 3.416458 2.728189 2.156937 4.165955 2.834375 1.108697 4.447333 3.404233 2.187594 2.844709 5.154586 4.925650 2.659150 3.837071 1.792170 0.000000 2.862746 1.031485 2.070946 2.101320 3.343793 2.490093 3.068991 4.583219 4.004662 4.782156 3.254375 2.427848 3.455854 3.740028 2.346348 2.608055 0.000000 2.078864 3.274835 3.276373 2.248333 4.130280 4.366339 1.103010 4.846570 5.052266 5.660644 3.256958 2.619411 5.028468 3.852819 4.245083 5.237889 3.699226 0.000000 2.131933 3.063993 2.866300 2.225511 3.013100 4.297304 1.109986 3.782714 4.868689 4.973642 2.577525 3.430974 3.921603 2.372508 4.623985 5.021911 3.902532 1.804328 0.000000 4.036745 4.690050 3.518199 5.341530 2.184078 3.986837 4.764334 1.107256 3.510641 2.194437 5.628358 6.790736 2.515997 2.527023 5.023628 4.235334 5.463892 5.686764 4.383167 0.000000 2.713111 4.195141 2.839152 4.597415 2.173535 3.376362 3.614435 1.107576 2.810601 2.177108 5.231749 5.899245 3.096522 2.500614 4.179662 4.069865 4.904137 4.338914 3.370961 1.784725 0.000000 2.680329 4.189565 2.835670 4.926908 3.380155 2.170007 4.142434 2.814088 1.106796 2.179671 6.134365 5.722186 4.066854 4.202000 2.480554 3.089906 4.350509 4.575776 4.590039 3.827212 2.626249 0.000000 3.997685 4.678407 3.510082 5.806166 3.984518 2.181991 5.429197 3.510709 1.107065 2.195677 6.977108 6.531564 4.224645 5.029944 2.533864 2.502102 4.616506 5.985211 5.941926 4.361363 3.824620 1.783811 0.000000 4.380584 5.426981 4.004181 6.341694 3.513907 3.514004 5.653254 2.191120 2.190021 1.107094 7.143195 7.493537 3.853724 4.358386 4.355053 3.852795 5.828405 6.359083 5.688497 2.538173 2.503496 2.504600 2.538477 0.000000 4.365921 4.569788 3.398941 5.760483 2.831915 2.836068 5.520035 2.183290 2.184762 1.110422 6.442353 6.927660 2.671426 3.842261 3.853640 2.676092 4.922649 6.404030 5.635755 2.510401 3.092912 3.095082 2.511646 1.781687 0.000000 4.166838 3.485317 4.311248 2.199776 4.551342 5.759550 2.824085 5.823708 6.809673 6.968675 1.107275 2.840204 4.967475 3.788421 5.945555 6.143499 4.162786 3.208239 2.649801 6.285679 5.750362 6.776906 7.799376 7.867607 7.336635 0.000000 4.499653 2.835008 4.060245 2.190608 4.364903 5.316833 3.540825 5.862570 6.601171 6.788162 1.104431 2.750593 4.401279 3.860998 5.522544 5.390439 3.350471 4.172682 3.666124 6.330285 6.104655 6.838789 7.470716 7.814135 6.904339 1.794363 0.000000 3.721209 2.731910 3.350008 2.192983 3.137151 4.819887 2.840839 4.501918 5.799939 5.680771 1.103709 3.503098 3.357971 2.337443 5.302604 5.029747 3.651761 3.724064 2.504087 4.825489 4.689814 5.983182 6.795306 6.614649 5.892933 1.794321 1.782182 0.000000 4.019292 3.463359 4.449618 2.200124 5.453416 5.474764 2.924298 6.657298 6.677018 7.388325 2.743643 1.104879 5.952825 5.136756 5.157526 5.980160 3.520832 2.671195 3.597036 7.450751 6.489021 6.510355 7.479162 8.296710 7.843393 2.595702 3.002361 3.792222 0.000000 3.178320 2.783858 3.566436 2.197670 4.923592 4.180532 2.746652 5.987332 5.396356 6.379006 3.504165 1.106029 5.431506 4.974606 3.621032 4.745128 2.459678 2.561443 3.783936 6.940748 5.863088 5.238285 6.051660 7.270920 6.841968 3.812508 3.800359 4.359318 1.790238 0.000000 4.206570 2.722787 4.050614 2.197175 5.154414 4.817804 3.538948 6.512110 6.250745 7.012682 2.845078 1.106669 5.359645 5.081991 4.476892 5.030322 2.423331 3.711792 4.330160 7.319147 6.623131 6.358179 6.915015 8.028842 7.243759 3.292975 2.607903 3.818117 1.784329 1.797059 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s3;s1s4;s5;s6;s8s9;s4;s4;s5;s5;s6;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9593961 0.6051344 0.5588155 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= 6105 NPrTT= 30199 LenC2= 5878 LenP2D= 20323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.72D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.432316556235 -521.517677965470 -0.085361409235 -521.723894621798 -0.206216656328 -521.725035256078 -0.001140634280 -521.730790212441 -0.005754956363 -521.730920949759 -0.000130737318 -521.730931741512 -0.000010791753 -521.731106111506 -0.000174369994 -521.731106509362 -0.000000397856 -521.731106532252 -0.000000022890 -521.731106620611 -0.000000088359 -521.731106624076 -0.000000003465 -521.731106624360 -0.000000000284 -521.731106624389 -0.000000000029 -521.731106624392 -0.000000000003 -521.731106624 15 5.189815844112e+02 -2.800116058490e+03 9.663874561029e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914397. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.02D+02 1.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 8.56D+00 3.75D-01. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 1.33D-02 1.04D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 2.05D-06 1.33D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 1.14D-10 1.61D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 6.35D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.825 0.737 106.592 1.639 1.768 97.869 185.492 3.093 169.773 3.357 2.992 175.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1400.500S 2018-03-21T02:24:45.000+01:00 -18.74723 -13.97829 -9.96650 -9.93999 -9.93086 -9.88931 -9.88902 -9.88298 -9.88217 -9.88169 -9.87983 -9.87916 -0.93095 -0.80746 -0.74467 -0.70299 -0.66385 -0.63874 -0.62085 -0.59511 -0.54639 -0.52553 -0.50542 -0.47468 -0.44261 -0.42034 -0.41204 -0.39795 -0.38942 -0.38045 -0.36984 -0.35444 -0.35320 -0.34040 -0.32992 -0.32604 -0.32059 -0.31810 -0.31123 -0.29553 -0.29070 -0.27481 -0.26374 -0.25937 -0.25115 -0.19529 -0.18020 0.06098 0.06850 0.08649 0.08925 0.11120 0.11271 0.11429 0.12035 0.12398 0.12945 0.13470 0.13791 0.14428 0.15343 0.16131 0.16894 0.17714 0.17867 0.18670 0.19062 0.19586 0.19946 0.20154 0.20680 0.21375 0.21999 0.22678 0.22921 0.23895 0.24454 0.25593 0.27339 0.28398 0.29303 0.30666 0.31462 0.32248 0.32633 0.33324 0.34365 0.35123 0.36254 0.36430 0.36903 0.38792 0.39076 0.41316 0.41688 0.43423 0.45051 0.45654 0.47056 0.47699 0.48930 0.49570 0.52929 0.54653 0.56254 0.57865 0.60930 0.63961 0.71164 0.73851 0.76169 0.81371 0.82044 0.85473 0.86614 0.89705 0.93276 0.94412 0.96933 0.97431 0.99188 1.01720 1.02552 1.04354 1.06477 1.07051 1.08502 1.09841 1.10927 1.12412 1.13699 1.15286 1.15816 1.17308 1.18994 1.19109 1.22984 1.25799 1.28538 1.31780 1.32821 1.39890 1.41791 1.48117 1.64658 1.79615 22.45022 22.52718 22.58875 22.61470 22.62222 22.64506 22.65416 22.68384 22.68650 22.70768 31.58449 41.58498 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.283238 -0.367715 0.307154 0.267121 -0.434483 -0.492095 -0.396430 -0.381195 -0.391420 -0.390851 -0.709027 -0.772493 0.215836 0.200943 0.202915 0.209220 0.271841 0.219490 0.195495 0.189463 0.216512 0.223487 0.190681 0.200271 0.187725 0.199347 0.221419 0.226067 0.221777 0.232660 0.219523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.283238 -0.095874 0.307154 0.267121 -0.017703 -0.079960 0.018554 0.024780 0.022748 -0.002855 -0.062195 -0.098533 0.00000 3.71736191e-01 -1.10919834e-01 -1.54736398e-01 1.34824707e+02 7.37239371e-01 1.06591945e+02 1.63854137e+00 1.76816070e+00 9.78691548e+01 -8.5207 -0.0011 -0.0009 -0.0004 5.2192 24.9025 61.7717 100.4946 124.5756 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.3946 100.4863 124.5023 198.2755 215.9543 228.9218 263.1816 267.7214 302.8092 332.0421 359.9202 374.0259 400.2300 445.4774 463.0300 464.7281 513.9363 596.8823 619.8854 690.4824 725.1330 770.6332 795.4230 807.4442 848.2902 882.3919 885.7171 915.8768 924.8202 934.7690 949.4839 957.0431 978.8281 989.5412 1016.2331 1051.8755 1073.7722 1096.0901 1117.7809 1144.4480 1146.4728 1168.6114 1177.4951 1211.4544 1217.3577 1245.2099 1255.7796 1276.3638 1289.7214 1322.5828 1324.8844 1336.0866 1342.3830 1344.2622 1365.2209 1375.3974 1391.4198 1439.3153 1447.8301 1455.0490 1458.4635 1459.6757 1465.5326 1466.2921 1472.8801 1476.3302 1480.3609 1488.0825 2959.3362 2962.1751 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1.1205 1.7378 1.6877 0.8616 1.1916 0.8434 1.0193 2.1123 1.3149 1.7794 1.3572 1.4517 1.5140 2.1048 1.3176 1.2695 1.3089 1.8007 1.5112 1.5306 1.4847 1.5334 1.6401 1.7228 1.3652 1.3881 1.5390 1.3495 1.3577 1.3708 1.3600 1.3308 1.3710 1.3982 1.3643 1.3709 1.3966 5.5006 5.4946 5.3876 5.5167 5.4252 5.5531 5.5858 5.6031 5.9252 5.9613 5.9916 6.0415 6.0693 6.0765 6.1041 6.1134 6.1367 6.1967 7.3475 0.2945 0.9462 1.2533 3.5615 0.3395 0.4863 0.3055 1.1584 1.3284 1.1142 1.6826 1.0500 2.0631 5.2401 15.8892 5.1075 2.9062 8.1911 6.4343 42.4954 49.9251 5.1949 6.2694 0.5282 6.3823 17.8227 16.0973 3.4139 7.7201 1.2568 5.7380 5.5603 18.2244 30.5503 1.2121 0.7676 2.1633 2.1325 72.4255 6.0960 10.7551 23.8056 1.6279 9.9605 18.1751 10.5667 5.5961 12.6322 4.2372 7.9442 5.9642 0.7817 0.4647 1.9747 16.6491 28.2981 19.5665 15.2786 4.6911 6.3409 10.5922 2.0271 2.9622 17.6187 8.2355 13.4406 2.5031 4.8076 57.7130 39.8739 21.7066 29.1859 33.5430 35.5580 63.1760 15.0798 68.8186 50.1826 14.3919 2.3528 111.0964 10.1471 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