Gaussian 09 GINC-KIMIK2031 CBGUSER 000245055 EM64L-G09RevD.01 9-Feb-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:10,11,8,6,9,3,7,5,12,4,2,1/E:(1,2)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s2s6;s6;s8;s4;s4;s1s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11787.inp" -scrdir="/scratch/" chk=000245055.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 000245055 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 1 1 1 1 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 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 35 5 7 24 4 5 13 14 10 11 15 16 17 7 8 18 19 20 21 9 22 23 12 25 26 27 28 29 30 31 32 33 34 1.4447 0.9738 1.4969 1.4962 1.0258 1.5428 1.5362 1.1098 1.1055 1.5343 1.535 1.1189 1.1117 1.113 1.5374 1.5335 1.1099 1.1067 1.1114 1.113 1.5313 1.1079 1.1075 1.529 1.1092 1.109 1.0948 1.0953 1.0952 1.0952 1.0952 1.0953 1.104 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 7 4 4 4 5 5 13 3 3 3 10 10 11 2 2 2 3 3 16 7 7 7 8 8 18 2 2 2 6 6 20 6 6 6 9 9 22 8 8 8 12 12 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 1 9 9 33 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 35 7 24 24 5 13 14 13 14 14 10 11 15 11 15 15 3 16 17 16 17 17 8 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 110.1673 111.5576 109.6688 109.6551 112.0224 109.6713 109.9783 108.9616 110.5087 105.4834 111.4495 109.9108 108.5426 110.3222 108.3819 108.1435 109.255 113.1315 107.5721 110.1743 109.8929 106.7289 111.1001 109.3574 110.3381 110.205 110.1182 105.5767 109.1467 113.2228 107.6216 110.1884 109.8734 106.7031 111.0686 109.7367 109.9395 109.9635 109.9694 106.0398 111.3798 110.9682 110.9117 109.1333 109.315 104.9181 111.5314 111.627 111.2248 107.4603 107.4689 107.3007 111.2505 111.723 111.4672 107.307 107.3846 107.4765 104.1896 108.5523 109.0017 112.4678 112.4407 109.9291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 7 7 7 24 24 24 5 5 5 24 24 24 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 11 11 11 15 15 15 3 3 3 10 10 10 15 15 15 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 8 8 8 25 25 25 26 26 26 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 6 6 6 6 6 6 6 6 6 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 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 33 34 3 16 17 3 16 17 6 20 21 6 20 21 10 11 15 10 11 15 10 11 15 2 16 17 2 16 17 2 16 17 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 20 21 2 20 21 2 20 21 9 22 23 9 22 23 9 22 23 12 25 26 12 25 26 12 25 26 1 33 34 1 33 34 1 33 34 -175.9496 64.007 -55.7176 174.6554 51.5301 -66.0903 52.9684 -70.1569 172.2227 -176.3705 -53.2435 64.4304 -54.6756 68.4515 -173.8747 70.5822 -166.7903 -48.7026 -168.2981 -45.6706 72.4171 -52.7278 69.8997 -172.0126 173.9752 -61.1585 56.1686 52.4467 177.313 -65.3599 -63.0142 61.8521 179.1792 -59.2474 60.9783 -179.2091 178.3616 -61.4128 58.3999 60.1329 -179.6414 -59.8288 179.665 -60.4319 59.8362 -57.0441 62.859 -176.8729 61.3306 -178.7663 -58.4982 -175.3489 59.7346 -57.5577 -53.4821 -178.3986 64.309 62.2246 -62.692 -179.9843 -179.001 59.2008 -57.0578 59.6274 -62.1708 -178.4294 -56.4472 -178.2454 65.496 -179.1133 59.085 -57.1188 -57.4475 -179.2492 64.5471 58.961 -62.8407 -179.0445 -177.1532 -59.7851 64.9563 -54.2933 63.0748 -172.1838 59.9328 177.3009 -57.9577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 7021 NPrTT= 34251 LenC2= 5934 LenP2D= 19166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.37D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00245 0.00282 0.00304 0.00325 0.00348 0.00354 0.00383 0.00414 0.00426 0.00859 0.01574 0.03364 0.03455 0.03502 0.03538 0.03601 0.04102 0.04217 0.04701 0.04786 0.04815 0.04879 0.04925 0.04997 0.05253 0.05379 0.05398 0.05421 0.05433 0.05513 0.05560 0.06159 0.08341 0.08364 0.08398 0.08655 0.08910 0.09095 0.11055 0.11579 0.12197 0.12209 0.12221 0.12435 0.12644 0.12705 0.13525 0.15962 0.15999 0.16005 0.16018 0.16034 0.16189 0.16536 0.16959 0.17521 0.21280 0.21837 0.21904 0.21917 0.21986 0.22629 0.23443 0.24390 0.27340 0.28641 0.28804 0.28982 0.29141 0.29404 0.29669 0.30135 0.31044 0.31800 0.32287 0.32352 0.32476 0.32583 0.32631 0.32671 0.32696 0.32820 0.32851 0.32904 0.32917 0.32972 0.33175 0.33240 0.33293 0.34207 0.34214 0.34218 0.34242 0.34364 0.34801 0.42249 0.43319 0.53862 RFO step: Lambda=-4.29626247D-08. 1 2 3 0.00157260 0.00000177 0.00000000 0.00000097 0.00000009 0.00000009 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 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 2.78605 1.87135 2.79855 2.79463 1.94876 2.93333 2.91334 2.09370 2.10230 2.92628 2.92456 2.10059 2.11533 2.09656 2.91190 2.91971 2.09198 2.09982 2.12033 2.09590 2.92019 2.09849 2.09847 2.89262 2.09278 2.09211 2.08777 2.09331 2.09040 2.09010 2.09290 2.09015 2.10255 2.10247 1.91045 2.00091 1.93615 1.93676 2.00377 1.90962 1.89674 1.87876 1.90953 1.86018 1.96314 1.92262 1.87917 1.92686 1.88539 1.88398 1.93372 1.95757 1.88267 1.92090 1.90640 1.86017 1.97072 1.89591 1.90773 1.92255 1.90414 1.85947 1.94160 1.96701 1.88262 1.90525 1.90837 1.85629 1.96595 1.90459 1.90840 1.91271 1.91227 1.85669 1.96649 1.91995 1.92043 1.89320 1.89558 1.86514 1.95592 1.92834 1.93464 1.88254 1.87948 1.88018 1.94179 1.93106 1.94242 1.88006 1.88533 1.88069 1.86833 1.93275 1.93341 1.91981 1.92020 1.88960 -3.13103 1.05941 -1.03743 3.11300 0.95886 -1.08435 0.90243 -1.25171 2.98826 3.13908 -0.99762 1.04622 -0.93385 1.21263 -3.02671 1.11819 -3.00732 -0.95698 -3.05091 -0.89323 1.15711 -1.02619 1.13149 -3.10136 3.04914 -1.05892 0.97762 0.91825 3.09336 -1.15328 -1.09655 1.07857 3.11511 -1.07818 1.02171 3.10467 3.04969 -1.13360 0.94935 0.99335 3.09324 -1.10699 3.10675 -1.08720 1.00323 -0.99781 1.09142 -3.10133 1.05939 -3.13456 -1.04413 3.13652 0.95500 -1.06913 -1.00873 3.09293 1.06880 1.01364 -1.16789 3.09117 -3.13774 1.01706 -1.00721 1.02249 -1.10590 -3.13017 -1.01282 -3.14122 1.11771 -3.13832 1.03013 -1.02019 -1.01452 -3.12925 1.10360 1.01653 -1.09821 3.13465 -3.13091 -1.02989 1.05023 -1.00101 1.10002 -3.10305 1.02008 3.12110 -1.08196 0.00001 0.00006 0.00004 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00012 0.00005 0.00030 0.00030 0.00012 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-0.00119 -0.00160 -0.00169 -0.00150 -0.00144 -0.00153 -0.00134 -0.00163 -0.00172 -0.00153 0.00046 0.00041 0.00041 0.00041 0.00035 0.00036 0.00029 0.00024 0.00025 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00011 -0.00005 -0.00005 -0.00006 0.00029 0.00036 0.00012 0.00025 0.00033 0.00008 0.00027 0.00034 0.00009 0.00031 0.00030 0.00032 0.00040 0.00039 0.00041 0.00036 0.00034 0.00037 -0.00014 -0.00012 -0.00017 -0.00014 -0.00011 -0.00016 -0.00013 -0.00011 -0.00015 -0.00016 -0.00016 -0.00009 -0.00014 -0.00014 -0.00007 -0.00017 -0.00017 -0.00010 0.00012 0.00005 -0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00004 0.00001 0.00002 0.00002 -0.00002 -0.00011 -0.00008 -0.00005 0.00006 -0.00008 0.00003 -0.00008 0.00002 0.00004 0.00005 -0.00012 0.00006 -0.00006 0.00007 0.00001 -0.00003 -0.00002 -0.00010 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-0.00036 -0.00041 -0.00045 0.00083 0.00078 0.00074 0.00022 0.00027 0.00026 -0.00096 -0.00091 -0.00093 -0.00153 -0.00159 -0.00154 -0.00181 -0.00187 -0.00182 -0.00165 -0.00171 -0.00166 -0.00225 -0.00233 -0.00204 -0.00197 -0.00206 -0.00177 -0.00218 -0.00226 -0.00198 0.00025 0.00022 0.00022 0.00035 0.00033 0.00032 0.00023 0.00021 0.00020 -0.00017 -0.00017 -0.00018 -0.00028 -0.00028 -0.00030 -0.00018 -0.00018 -0.00019 0.00027 0.00033 0.00009 0.00026 0.00032 0.00007 0.00032 0.00038 0.00013 0.00068 0.00065 0.00070 0.00070 0.00067 0.00073 0.00067 0.00064 0.00069 0.00016 0.00018 0.00006 0.00015 0.00017 0.00005 0.00020 0.00022 0.00010 -0.00050 -0.00040 -0.00048 -0.00053 -0.00044 -0.00052 -0.00041 -0.00031 -0.00039 2.78605 1.87145 2.79884 2.79492 1.94889 2.93324 2.91329 2.09370 2.10229 2.92628 2.92452 2.10062 2.11530 2.09653 2.91184 2.91971 2.09197 2.09982 2.12031 2.09586 2.92017 2.09850 2.09850 2.89262 2.09277 2.09210 2.08776 2.09335 2.09040 2.09009 2.09292 2.09015 2.10259 2.10250 1.91031 2.00041 1.93581 1.93640 2.00376 1.90950 1.89674 1.87862 1.90963 1.86037 1.96307 1.92256 1.87917 1.92688 1.88543 1.88405 1.93357 1.95750 1.88255 1.92107 1.90645 1.86030 1.97076 1.89588 1.90774 1.92253 1.90408 1.85953 1.94148 1.96695 1.88248 1.90539 1.90847 1.85638 1.96589 1.90459 1.90835 1.91277 1.91234 1.85667 1.96644 1.91994 1.92040 1.89322 1.89554 1.86526 1.95582 1.92831 1.93461 1.88259 1.87957 1.88020 1.94174 1.93107 1.94239 1.88009 1.88538 1.88069 1.86836 1.93282 1.93338 1.91982 1.92021 1.88953 -3.13275 1.05763 -1.03913 3.11264 0.95845 -1.08481 0.90326 -1.25093 2.98900 3.13930 -0.99735 1.04647 -0.93481 1.21172 -3.02764 1.11667 -3.00891 -0.95852 -3.05271 -0.89510 1.15529 -1.02784 1.12978 -3.10302 3.04690 -1.06125 0.97557 0.91627 3.09131 -1.15505 -1.09872 1.07631 3.11314 -1.07793 1.02194 3.10488 3.05004 -1.13327 0.94967 0.99358 3.09345 -1.10679 3.10658 -1.08737 1.00305 -0.99809 1.09114 -3.10163 1.05922 -3.13473 -1.04432 3.13680 0.95533 -1.06904 -1.00848 3.09324 1.06887 1.01396 -1.16751 3.09131 -3.13706 1.01771 -1.00651 1.02319 -1.10523 -3.12944 -1.01216 -3.14058 1.11840 -3.13816 1.03031 -1.02013 -1.01437 -3.12908 1.10365 1.01673 -1.09799 3.13475 -3.13141 -1.03029 1.04974 -1.00154 1.09958 -3.10357 1.01967 3.12079 -1.08236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.006496 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.249267e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 35 5 7 24 4 5 13 14 10 11 15 16 17 7 8 18 19 20 21 9 22 23 12 25 26 27 28 29 30 31 32 33 34 1.4743 0.9903 1.4809 1.4789 1.0312 1.5522 1.5417 1.1079 1.1125 1.5485 1.5476 1.1116 1.1194 1.1095 1.5409 1.545 1.107 1.1112 1.122 1.1091 1.5453 1.1105 1.1105 1.5307 1.1075 1.1071 1.1048 1.1077 1.1062 1.106 1.1075 1.1061 1.1126 1.1126 -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 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 12 5 5 7 4 4 4 5 5 13 3 3 3 10 10 11 2 2 2 3 3 16 7 7 7 8 8 18 2 2 2 6 6 20 6 6 6 9 9 22 8 8 8 12 12 25 4 4 4 27 27 28 4 4 4 30 30 31 1 1 1 9 9 33 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 35 7 24 24 5 13 14 13 14 14 10 11 15 11 15 15 3 16 17 16 17 17 8 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 109.4608 114.6438 110.933 110.968 114.8075 109.4134 108.675 107.6448 109.4079 106.5803 112.4795 110.158 107.6684 110.4008 108.0248 107.9441 110.7938 112.1607 107.8692 110.0592 109.2284 106.5799 112.914 108.6274 109.3049 110.1537 109.0989 106.5396 111.2456 112.7014 107.8664 109.1627 109.3414 106.3575 112.6407 109.1252 109.3431 109.5904 109.565 106.3808 112.6713 110.0048 110.0324 108.4726 108.609 106.8646 112.0659 110.4855 110.8466 107.8618 107.6862 107.7264 111.2562 110.6417 111.2924 107.7197 108.0214 107.7555 107.0474 110.7387 110.7764 109.997 110.0195 108.2663 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 7 7 7 24 24 24 5 5 5 24 24 24 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 11 11 11 15 15 15 3 3 3 10 10 10 15 15 15 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 8 8 8 25 25 25 26 26 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 6 6 6 6 6 6 6 6 6 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 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 9 33 34 3 16 17 3 16 17 6 20 21 6 20 21 10 11 15 10 11 15 10 11 15 2 16 17 2 16 17 2 16 17 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 20 21 2 20 21 2 20 21 9 22 23 9 22 23 9 22 23 12 25 26 12 25 26 12 25 26 1 33 34 1 33 34 1 33 -179.3948 60.6995 -59.4403 178.3618 54.9386 -62.1289 51.7055 -71.7177 171.2148 179.8561 -57.1597 59.9437 -53.5055 69.4787 -173.4179 64.0676 -172.3065 -54.8308 -174.8041 -51.1782 66.2975 -58.7964 64.8295 -177.6948 174.7031 -60.6718 56.0133 52.6116 177.2366 -66.0782 -62.8274 61.7976 178.4827 -61.775 58.5399 177.8843 174.7344 -64.9508 54.3937 56.9147 177.2295 -63.426 178.0036 -62.2922 57.4808 -57.1705 62.5337 -177.6933 60.6988 -179.597 -59.824 179.7096 54.7173 -61.2565 -57.7961 177.2116 61.2377 58.0774 -66.9149 177.1112 -179.779 58.273 -57.7087 58.5843 -63.3636 -179.3453 -58.0305 -179.9785 64.0398 -179.8122 59.0223 -58.4528 -58.1276 -179.2931 63.2318 58.2428 -62.9226 179.6023 -179.3882 -59.0083 60.1736 -57.3535 63.0263 -177.7917 58.4463 178.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:10,11,8,6,9,3,7,5,12,4,2,1/E:(1,2)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s2s6;s6;s8;s4;s4;s1s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.343299 0.000000 9.805822 2.473342 0.000000 11.174068 3.855676 1.542797 0.000000 8.655754 1.496927 1.536210 2.552951 0.000000 4.872344 2.472062 4.938187 6.307981 3.819463 0.000000 6.214790 1.496210 3.818076 5.026452 2.474943 1.537381 0.000000 3.734258 3.838409 6.289338 7.555062 5.006166 1.533546 2.532351 0.000000 2.346874 4.998083 7.463747 8.827908 6.314802 2.526873 3.892806 1.531317 0.000000 11.587024 4.514476 2.542699 1.534254 3.145924 6.814477 5.465419 7.948497 9.273599 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2.824461 1.109452 4.153457 2.745652 5.215443 6.598764 3.506170 4.203460 7.741400 2.519070 3.095065 2.554569 1.786802 0.000000 5.116160 2.714034 5.060120 6.492283 4.108869 1.107026 2.165560 2.188898 2.815318 7.246014 7.480221 4.240414 4.833729 5.275367 6.571015 4.710177 4.298029 0.000000 5.091010 2.728521 5.061201 6.532062 4.124940 1.111175 2.177437 2.178384 2.796111 6.987085 7.549226 4.223169 5.127082 4.945794 6.856394 4.394780 4.683441 1.777802 0.000000 6.512025 2.174102 4.206142 5.313798 2.787458 2.183672 1.122029 2.776720 4.223305 5.426663 6.676186 5.224331 4.681664 4.384999 5.463189 2.586774 3.143474 3.092757 2.556213 0.000000 6.559483 2.103224 4.149306 5.221003 2.727646 2.176367 1.109103 2.826162 4.257736 5.729552 6.541839 5.279686 4.290156 4.695099 5.064754 3.081742 2.512521 2.501017 3.092801 1.786059 0.000000 4.138501 4.169558 6.562734 7.765077 5.195848 2.178204 2.800585 1.110472 2.184449 8.206022 9.036991 2.795924 6.609287 6.909510 7.659670 5.411946 5.110449 2.539400 3.093642 3.088494 2.598950 0.000000 4.132143 4.167393 6.548775 7.781891 5.193570 2.181025 2.799571 1.110465 2.184116 7.960745 9.078248 2.796426 6.813538 6.647187 7.889259 5.123531 5.423562 3.101487 2.533637 2.538450 3.162407 1.778151 0.000000 7.509492 1.031242 2.651121 4.149328 2.085157 2.671131 2.083734 4.125644 5.137321 4.704487 5.102114 6.536545 2.852613 2.491483 4.625177 2.556595 2.974586 2.960194 2.466411 2.549981 2.974767 4.654727 4.347140 0.000000 2.616580 5.198650 7.615828 9.068908 6.573572 2.816688 4.251377 2.187531 1.107454 9.485652 10.113477 2.154941 7.616675 7.528722 9.304911 6.769894 6.956198 3.156107 2.584135 4.437381 4.801416 3.102988 2.541298 5.049435 0.000000 2.627668 5.198449 7.625817 9.052817 6.573966 2.812495 4.251015 2.187620 1.107099 9.691265 10.074316 2.156453 7.432021 7.759078 9.109638 6.989865 6.713851 2.602429 3.132578 4.773207 4.450036 2.543971 3.102702 5.314195 1.778626 0.000000 11.240818 4.276812 2.873169 2.214477 2.883472 6.461688 5.004447 7.460393 8.887458 1.104801 3.517870 9.965586 3.896363 3.202757 2.511712 2.266514 3.124115 6.915018 6.623964 4.754226 5.142200 7.558753 7.275603 4.559102 9.016878 9.246172 0.000000 11.838221 4.703528 2.824861 2.196731 3.529843 7.001235 5.736757 8.188681 9.473529 1.107733 2.834641 10.685294 3.809774 2.592022 3.095859 3.116176 4.142911 7.402774 6.907019 5.562290 6.135367 8.483173 8.037190 4.624550 9.416418 9.798510 1.788409 0.000000 12.853581 5.595135 3.538232 2.200169 4.181217 7.962647 6.551543 9.080207 10.466383 1.106190 2.754135 11.617458 4.364134 3.804538 2.536679 3.864896 4.350902 8.282102 8.080707 6.437276 6.664935 9.173812 8.974321 5.798209 10.568039 10.736922 1.785164 1.787990 0.000000 13.454163 5.982429 3.515103 2.204437 4.789169 8.471145 7.258244 9.809643 11.040888 2.781896 1.106036 12.356330 3.734119 3.822789 2.522470 5.048658 4.914933 8.478442 8.568205 7.511875 7.359246 9.908497 9.968655 6.126297 11.129074 11.073281 3.785843 3.184292 2.532819 0.000000 12.562541 5.213683 2.812225 2.197757 4.292180 7.641246 6.606157 9.069672 10.176979 2.816509 1.107512 11.565587 3.054663 2.622085 3.095994 4.577874 4.793194 7.675900 7.532442 6.862922 6.959719 9.354657 9.221844 5.076416 10.110027 10.228979 3.852815 2.658065 3.116625 1.787610 0.000000 12.373876 5.075588 2.782435 2.204914 4.195510 7.472136 6.457846 8.898085 9.994440 3.514685 1.106061 11.381642 2.482338 3.168539 2.517291 4.816613 4.345448 7.293545 7.570518 6.946688 6.579600 9.016493 9.227102 5.201434 10.082733 9.887892 4.382909 3.852777 3.775418 1.789866 1.788039 0.000000 2.138514 6.595466 9.044638 10.329344 7.729902 4.244466 5.269217 2.806273 2.178489 10.541941 11.585103 1.112621 9.200713 9.105651 10.411541 7.705930 7.904314 4.790632 4.430107 5.121063 5.487448 3.138890 2.582677 6.695652 2.513417 3.084706 9.848972 10.589306 11.556020 12.503704 11.704532 11.660543 0.000000 2.138955 6.604464 9.062733 10.325830 7.741213 4.249000 5.279735 2.815906 2.178747 10.741697 11.560058 1.112580 9.054712 9.308116 10.246612 7.914511 7.701008 4.445668 4.780162 5.430685 5.191055 2.592867 3.154854 6.907710 3.083727 2.508618 10.075012 10.946038 11.725108 12.463693 11.817587 11.498886 1.803260 0.000000 0.990275 8.337294 10.823462 12.196489 9.613240 5.849052 7.132153 4.567896 3.289700 12.592464 13.343171 2.031517 10.790483 10.888741 12.252049 9.766626 9.744883 6.016563 5.995810 7.231122 7.284237 4.765758 4.764034 8.403426 3.534579 3.538715 11.980502 12.646039 13.628379 14.313176 13.460667 13.269956 2.415729 2.408600 0.000000 4.4938698 0.1661116 0.1629349 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= 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 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= 7021 NPrTT= 34251 LenC2= 5897 LenP2D= 19047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.66D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 156 156 157 157 157 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -523.737187582031 -523.838281545399 -0.101093963368 -524.084838401341 -0.246556855942 -524.089334864207 -0.004496462866 -524.093256748646 -0.003921884439 -524.093294740228 -0.000037991582 -524.093297920490 -0.000003180262 -524.093416559607 -0.000118639117 -524.093416613950 -0.000000054343 -524.093416686779 -0.000000072828 -524.093416703830 -0.000000017052 -524.093416704133 -0.000000000303 -524.093416704151 -0.000000000018 -524.093416704151 0.000000000000 -524.093416704 14 5.215862141632e+02 -2.601623058146e+03 8.647325778959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 939524096 MDV= 843350226 LenX= 843350226 LenY= 843322229 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36227959e-02 -9.16354212e-01 1.53989481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1 1 1 1 -0.008636262 0.016404434 -0.010721580 0.001236117 -0.018806372 0.009524480 0.000030207 0.000360972 0.009170126 0.002030688 0.003250290 0.000824962 -0.005820691 0.013781896 0.000473739 0.002631250 -0.002491519 0.006499413 0.004565232 0.016596071 0.001433181 0.000286306 0.003114344 -0.002623345 -0.001887435 -0.004545258 0.003069131 0.000141092 -0.003823546 0.002668722 0.002434525 -0.000366195 0.003505818 0.000394777 0.006804803 -0.004884381 -0.001573358 -0.002176135 0.001573838 0.000401166 -0.001858932 -0.003972412 -0.000652555 0.001595525 -0.004624029 -0.001854570 -0.002693439 -0.002356730 0.000416833 0.001019038 -0.002632456 0.001043727 -0.002449976 0.001054735 0.000221922 -0.001857866 -0.002743599 0.000362339 -0.003644685 -0.003046357 -0.000328295 0.000910686 -0.002712150 0.000437259 0.000729211 0.001290037 0.000054988 -0.001196880 -0.001412678 -0.000105163 0.001997160 -0.006077708 -0.000754553 -0.003745878 0.000732321 -0.000716816 -0.002330605 0.002570339 -0.004288742 -0.005231502 0.000703227 0.000124889 0.003385539 -0.007270305 0.006284672 -0.002803465 0.002364145 0.006744006 -0.003039859 0.001852621 -0.000748460 0.001297091 -0.007852001 -0.001716745 0.005723773 0.003924457 0.006922913 -0.006323937 0.000865306 0.006378723 -0.003138980 0.005872985 -0.014059988 -0.004445807 0.002956147 0.018806372 0.005053729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -524.098944467481 -524.099014041632 -0.000069574151 -524.099013879792 0.000000161840 -524.099154722515 -0.000140842722 -524.099154749400 -0.000000026885 -524.099154819271 -0.000000069871 -524.099154830802 -0.000000011531 -524.099154830907 -0.000000000106 -524.099154830916 -0.000000000009 -524.099154830923 -0.000000000008 -524.099154831 10 5.212542233052e+02 -2.589405317320e+03 8.587932648010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 939524096 MDV= 843350226 LenX= 843350226 LenY= 843322229 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= 13861 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 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 -18.752140 -13.969236 -9.938197 -9.909899 -9.908362 -9.897649 -9.891249 -9.886310 -9.885365 -9.883042 -9.876592 -9.876162 -0.916443 -0.811757 -0.725629 -0.716116 -0.670647 -0.634889 -0.607153 -0.585120 -0.542168 -0.529267 -0.514723 -0.492300 -0.446350 -0.431026 -0.418485 -0.409437 -0.399096 -0.391177 -0.374900 -0.364879 -0.355529 -0.352902 -0.338657 -0.330173 -0.323803 -0.308085 -0.301320 -0.297496 -0.292176 -0.288136 -0.276304 -0.273613 -0.272137 -0.269874 -0.262476 -0.211361 -0.158659 0.040887 0.070168 0.088788 0.089317 0.096095 0.103557 0.112335 0.118311 0.119129 0.130251 0.137932 0.140569 0.148997 0.151378 0.157836 0.161943 0.163157 0.175141 0.178304 0.180074 0.188691 0.192846 0.198074 0.198431 0.204977 0.208298 0.214745 0.218880 0.227641 0.237262 0.244865 0.248066 0.251415 0.269321 0.272988 0.288264 0.296963 0.300745 0.303198 0.308101 0.311053 0.327142 0.337029 0.342708 0.348438 0.352746 0.357115 0.373909 0.389121 0.397691 0.409377 0.419133 0.437122 0.444673 0.452704 0.471678 0.492554 0.494555 0.499483 0.524409 0.527556 0.549136 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0.00352 -0.00222 -0.03829 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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85948 0.94611 0.91815 0.95841 1.15533 1.31613 0.20260 0.44582 0.51799 1.15938 0.83096 0.83478 0.76894 0.89416 1.11223 1.03159 0.07906 0.37035 0.19406 1.17431 0.81418 0.72424 0.62977 0.85852 0.89229 0.90233 0.06160 0.16061 0.16783 1.17436 0.81420 0.72514 0.54099 0.85230 0.84955 0.89754 0.02430 0.00519 0.13259 1.17434 0.81424 0.73082 0.62182 0.81309 0.88449 0.92650 0.02951 0.15470 0.23137 1.17430 0.81420 0.72435 0.61900 0.85472 0.89123 0.91065 0.05965 0.15942 0.17846 1.17435 0.81424 0.73093 0.61876 0.81988 0.87476 0.92756 0.03040 0.14561 0.23208 1.17430 0.81427 0.72258 0.61892 0.85725 0.88563 0.91068 0.06343 0.14734 0.16685 1.17428 0.81423 0.72647 0.60223 0.85185 0.89003 0.92346 0.03220 0.14297 0.20365 1.17427 0.81434 0.72562 0.69187 0.91487 0.88326 0.90101 0.23074 0.16657 0.21065 1.17428 0.81430 0.72556 0.69486 0.89060 0.89430 0.91235 0.18643 0.19063 0.22652 1.17444 0.81422 0.74353 0.61428 0.78200 0.86003 0.92793 0.06775 0.14369 0.21217 0.51207 0.27201 0.51242 0.31450 0.51611 0.29508 0.51476 0.29916 0.51586 0.28203 0.51189 0.26953 0.51314 0.30649 0.51277 0.31451 0.51614 0.27930 0.51316 0.30134 0.51337 0.30228 0.50698 0.25754 0.51172 0.27648 0.51179 0.27317 0.51302 0.26691 0.50987 0.28732 0.51113 0.27890 0.51134 0.27763 0.51009 0.28562 0.51151 0.27369 0.51586 0.29804 0.51578 0.29719 0.49102 0.16862 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 H H H H H H H H H H H H H H H H H H H H H H H -0.452408 -0.275497 -0.385678 -0.016148 -0.380883 -0.385986 -0.368572 -0.361245 -0.361370 -0.713203 -0.709826 -0.340052 0.215921 0.173078 0.188812 0.186081 0.202112 0.218580 0.180377 0.172716 0.204564 0.185497 0.184353 0.235477 0.211798 0.215038 0.220069 0.202807 0.209971 0.211027 0.204291 0.214807 0.186103 0.187028 0.340360 0.00000 1.46576962e-02 -9.42476882e-01 7.77071205e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0373 -2.3955 0.1975 2.4040 -72.9985 -81.0120 -76.5427 11.0885 -5.3495 -0.5995 3.8525 -4.1609 0.3084 11.0885 -5.3495 -0.5995 -93.3427 7.3898 1.4206 -4.8265 -76.4238 40.4529 -4.2513 3.2872 0.9619 -4.8488 -7221.1342 -365.3378 -169.8833 520.9347 -170.9629 36.4919 8.2280 20.6566 -2.0056 -1483.8098 -1400.7396 -91.1797 16.8498 16.2802 14.5515 0 -524.0991548 3.754E-9 1.965E-5 2.864268,-3.0935312,0.2292632,8.2440442,-3.9772525,-0.4457476 C01 [X(C10H23N1O1)] 0.0146577 -0.9424769 0.0777071 @ 0.000038376 0.000055967 -0.000003004 -0.000004079 0.000104381 0.000023901 -0.000005984 0.000009310 -0.000013042 -0.000011354 0.000006023 0.000014824 0.000056087 -0.000056743 0.000012865 0.000021541 0.000018276 0.000001727 -0.000043263 -0.000043853 0.000011801 -0.000012374 -0.000009684 0.000004558 -0.000012255 0.000047747 -0.000018666 -0.000002204 -0.000031194 -0.000008532 0.000006576 0.000007902 0.000000472 0.000017053 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AuxInfo=1/0/N:10,11,8,6,9,3,7,5,12,4,2,1/E:(1,2)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s2s6;s6;s8;s4;s4;s1s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000245055 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,8,6,9,3,7,5,12,4,2,1/E:(1,2)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s2s6;s6;s8;s4;s4;s1s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29740.inp" -scrdir="/scratch/" chk=000245055-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 000245055 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 1 1 1 1 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 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 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| 0.000101 0.000030 0.103469 0.029235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.890897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.2586717302 166 380 166 49 49 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,8,6,9,3,7,5,12,4,2,1/E:(1,2)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s2s6;s6;s8;s4;s4;s1s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.479617 0.000000 9.957246 2.488162 0.000000 11.361633 3.895916 1.552250 0.000000 8.799841 1.480931 1.541674 2.606599 0.000000 4.987417 2.492577 4.975445 6.377870 3.845576 0.000000 6.342167 1.478856 3.840879 5.094116 2.491304 1.540913 0.000000 3.819109 3.875799 6.350748 7.660697 5.062197 1.545044 2.572058 0.000000 2.416579 5.064186 7.544957 8.945216 6.388862 2.571630 3.950171 1.545296 0.000000 11.803336 4.541740 2.577888 1.548520 3.169392 6.905462 5.526831 8.054305 9.413698 0.000000 12.466047 5.017715 2.541708 1.547612 3.945210 7.495530 6.360144 8.881094 10.059367 2.542399 0.000000 1.474314 6.395857 8.882287 10.217442 7.621708 3.938250 5.132198 2.560169 1.530709 10.592190 11.410816 0.000000 9.895603 2.651775 1.107940 2.186382 2.154015 4.993733 4.064594 6.436941 7.512582 3.525681 2.705635 8.905625 0.000000 10.000124 2.762301 1.112489 2.180136 2.180416 5.104999 4.137046 6.522622 7.619833 2.801481 2.807369 8.996482 1.780060 0.000000 11.449480 4.133460 2.166214 1.111585 2.793987 6.523357 5.177551 7.715194 9.049605 2.167668 2.165811 10.258528 2.534156 3.083352 0.000000 9.001556 2.167207 2.193992 2.877490 1.119383 4.198301 2.762243 5.232577 6.632393 2.846401 4.325018 7.758687 3.090672 2.536161 3.159700 0.000000 8.974004 2.105314 2.175832 2.824461 1.109452 4.153457 2.745651 5.215443 6.598764 3.506170 4.203459 7.741400 2.519070 3.095064 2.554569 1.786802 0.000000 5.116161 2.714034 5.060119 6.492283 4.108869 1.107026 2.165560 2.188898 2.815318 7.246013 7.480221 4.240414 4.833729 5.275367 6.571015 4.710176 4.298029 0.000000 5.091010 2.728521 5.061200 6.532062 4.124940 1.111175 2.177438 2.178384 2.796111 6.987085 7.549226 4.223169 5.127083 4.945794 6.856394 4.394779 4.683441 1.777803 0.000000 6.512025 2.174102 4.206142 5.313798 2.787459 2.183672 1.122029 2.776720 4.223306 5.426662 6.676186 5.224331 4.681665 4.384999 5.463190 2.586774 3.143475 3.092757 2.556213 0.000000 6.559483 2.103224 4.149306 5.221003 2.727646 2.176366 1.109103 2.826162 4.257737 5.729552 6.541839 5.279686 4.290156 4.695099 5.064755 3.081741 2.512521 2.501017 3.092801 1.786059 0.000000 4.138501 4.169558 6.562733 7.765076 5.195848 2.178204 2.800585 1.110473 2.184450 8.206022 9.036990 2.795924 6.609287 6.909510 7.659670 5.411945 5.110449 2.539400 3.093642 3.088495 2.598950 0.000000 4.132143 4.167394 6.548775 7.781891 5.193571 2.181026 2.799572 1.110465 2.184116 7.960745 9.078248 2.796426 6.813539 6.647187 7.889260 5.123531 5.423563 3.101488 2.533638 2.538450 3.162407 1.778151 0.000000 7.509492 1.031241 2.651121 4.149328 2.085157 2.671130 2.083733 4.125644 5.137321 4.704487 5.102114 6.536544 2.852614 2.491483 4.625178 2.556595 2.974585 2.960193 2.466411 2.549981 2.974766 4.654726 4.347140 0.000000 2.616580 5.198651 7.615828 9.068908 6.573572 2.816688 4.251378 2.187531 1.107454 9.485651 10.113477 2.154941 7.616675 7.528722 9.304911 6.769894 6.956198 3.156107 2.584135 4.437381 4.801416 3.102988 2.541298 5.049434 0.000000 2.627668 5.198449 7.625816 9.052817 6.573966 2.812495 4.251015 2.187620 1.107100 9.691264 10.074315 2.156453 7.432021 7.759077 9.109638 6.989865 6.713851 2.602429 3.132578 4.773207 4.450036 2.543972 3.102703 5.314194 1.778626 0.000000 11.240818 4.276812 2.873169 2.214476 2.883472 6.461687 5.004447 7.460393 8.887459 1.104800 3.517870 9.965586 3.896363 3.202757 2.511712 2.266515 3.124115 6.915018 6.623964 4.754226 5.142200 7.558753 7.275604 4.559102 9.016878 9.246172 0.000000 11.838222 4.703528 2.824861 2.196732 3.529843 7.001235 5.736757 8.188681 9.473530 1.107733 2.834641 10.685294 3.809774 2.592022 3.095859 3.116177 4.142911 7.402774 6.907019 5.562291 6.135368 8.483173 8.037190 4.624550 9.416419 9.798510 1.788409 0.000000 12.853580 5.595135 3.538232 2.200169 4.181217 7.962646 6.551543 9.080207 10.466383 1.106190 2.754135 11.617458 4.364133 3.804537 2.536678 3.864896 4.350902 8.282101 8.080706 6.437275 6.664934 9.173811 8.974321 5.798209 10.568039 10.736922 1.785164 1.787989 0.000000 13.454163 5.982429 3.515104 2.204437 4.789169 8.471145 7.258244 9.809643 11.040888 2.781896 1.106036 12.356330 3.734119 3.822789 2.522470 5.048659 4.914933 8.478442 8.568205 7.511875 7.359247 9.908497 9.968655 6.126297 11.129074 11.073280 3.785843 3.184292 2.532819 0.000000 12.562541 5.213683 2.812225 2.197758 4.292180 7.641246 6.606158 9.069672 10.176979 2.816509 1.107513 11.565587 3.054663 2.622086 3.095994 4.577874 4.793194 7.675900 7.532442 6.862923 6.959719 9.354657 9.221845 5.076417 10.110027 10.228979 3.852814 2.658065 3.116624 1.787611 0.000000 12.373876 5.075588 2.782435 2.204914 4.195510 7.472136 6.457846 8.898085 9.994440 3.514685 1.106061 11.381642 2.482338 3.168539 2.517291 4.816613 4.345448 7.293545 7.570518 6.946688 6.579600 9.016493 9.227102 5.201434 10.082733 9.887892 4.382909 3.852776 3.775418 1.789866 1.788039 0.000000 2.138514 6.595467 9.044638 10.329344 7.729903 4.244467 5.269218 2.806273 2.178489 10.541941 11.585104 1.112620 9.200714 9.105651 10.411542 7.705931 7.904314 4.790633 4.430108 5.121063 5.487448 3.138890 2.582677 6.695652 2.513418 3.084706 9.848973 10.589307 11.556020 12.503704 11.704533 11.660544 0.000000 2.138955 6.604465 9.062733 10.325830 7.741213 4.249000 5.279735 2.815906 2.178747 10.741697 11.560058 1.112580 9.054712 9.308115 10.246612 7.914511 7.701008 4.445668 4.780162 5.430685 5.191055 2.592868 3.154854 6.907709 3.083727 2.508618 10.075013 10.946038 11.725107 12.463693 11.817588 11.498886 1.803259 0.000000 0.990276 8.337295 10.823462 12.196490 9.613241 5.849053 7.132153 4.567897 3.289700 12.592464 13.343171 2.031517 10.790483 10.888741 12.252050 9.766626 9.744884 6.016564 5.995811 7.231122 7.284237 4.765758 4.764033 8.403426 3.534579 3.538716 11.980503 12.646040 13.628379 14.313177 13.460667 13.269957 2.415729 2.408600 0.000000 C10H23NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,8,6,9,3,7,5,12,4,2,1/E:(1,2)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s2s6;s6;s8;s4;s4;s1s9;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.4938693 0.1661116 0.1629349 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= 7021 NPrTT= 34251 LenC2= 5897 LenP2D= 19047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.66D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -523.756466703692 -523.852316537723 -0.095849834031 -524.089493054207 -0.237176516484 -524.094750676276 -0.005257622069 -524.099013612404 -0.004262936128 -524.099060473355 -0.000046860951 -524.099063938998 -0.000003465643 -524.099160971201 -0.000097032203 -524.099161008648 -0.000000037448 -524.099161088960 -0.000000080312 -524.099161101876 -0.000000012916 -524.099161102743 -0.000000000866 -524.099161102771 -0.000000000028 -524.099161102774 -0.000000000004 -524.099161103 14 5.212541604205e+02 -2.589405201966e+03 8.587932087121e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502803. IVT= 103564 IEndB= 103564 NGot= 402653184 MDV= 306479030 LenX= 306479030 LenY= 306451033 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= 13861 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98409380. 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= 13861 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= 5.73D-15 1.00D-09 XBig12= 1.05D+02 1.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.73D-15 1.00D-09 XBig12= 5.65D+00 2.96D-01. 105 vectors produced by pass 2 Test12= 5.73D-15 1.00D-09 XBig12= 9.30D-03 1.15D-02. 104 vectors produced by pass 3 Test12= 5.73D-15 1.00D-09 XBig12= 1.15D-06 1.36D-04. 38 vectors produced by pass 4 Test12= 5.73D-15 1.00D-09 XBig12= 3.85D-11 6.37D-07. 3 vectors produced by pass 5 Test12= 5.73D-15 1.00D-09 XBig12= 1.62D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 460 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.917 1.383 107.348 0.221 1.933 99.059 190.129 -0.810 174.580 -0.667 4.672 171.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1162.500S Fri Feb 9 16:08:25 2018 -18.75214 -13.96924 -9.93820 -9.90990 -9.90836 -9.89765 -9.89125 -9.88631 -9.88537 -9.88305 -9.87659 -9.87616 -0.91644 -0.81176 -0.72563 -0.71612 -0.67065 -0.63489 -0.60715 -0.58512 -0.54217 -0.52927 -0.51472 -0.49230 -0.44635 -0.43103 -0.41849 -0.40944 -0.39910 -0.39118 -0.37490 -0.36488 -0.35553 -0.35290 -0.33866 -0.33017 -0.32380 -0.30809 -0.30132 -0.29750 -0.29218 -0.28814 -0.27630 -0.27361 -0.27214 -0.26987 -0.26248 -0.21136 -0.15866 0.04089 0.07017 0.08879 0.08932 0.09610 0.10356 0.11233 0.11831 0.11913 0.13025 0.13793 0.14057 0.14900 0.15138 0.15784 0.16194 0.16316 0.17514 0.17830 0.18007 0.18869 0.19284 0.19807 0.19843 0.20497 0.20830 0.21474 0.21888 0.22764 0.23726 0.24486 0.24807 0.25141 0.26932 0.27299 0.28826 0.29696 0.30075 0.30320 0.30810 0.31105 0.32714 0.33703 0.34271 0.34844 0.35275 0.35711 0.37390 0.38912 0.39769 0.40938 0.41913 0.43713 0.44467 0.45270 0.47168 0.49255 0.49456 0.49948 0.52441 0.52755 0.54913 0.56394 0.64194 0.66326 0.67558 0.77412 0.79006 0.80408 0.82949 0.84446 0.87864 0.88960 0.91032 0.93732 0.96003 0.96999 0.97935 0.99039 0.99232 1.00886 1.02227 1.03398 1.03718 1.04883 1.05819 1.08126 1.08860 1.11520 1.13281 1.14019 1.14549 1.15928 1.16602 1.17455 1.19165 1.20716 1.22809 1.26546 1.28553 1.31534 1.38585 1.45204 1.59829 1.65965 22.47723 22.51073 22.56138 22.59460 22.62035 22.63849 22.65773 22.66773 22.68041 22.68294 31.53495 41.48837 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 H H H H H H H H H H H H H H H H H H H H H H H -0.452420 -0.275498 -0.385754 -0.016196 -0.380850 -0.385983 -0.368532 -0.361238 -0.361408 -0.713142 -0.709824 -0.339992 0.215939 0.173102 0.188826 0.186078 0.202109 0.218578 0.180373 0.172699 0.204546 0.185493 0.184349 0.235482 0.211804 0.215043 0.220062 0.202801 0.209958 0.211029 0.204289 0.214815 0.186091 0.187011 0.340360 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 -0.112060 -0.040016 0.003286 0.172630 0.007337 0.012968 0.008714 0.008605 0.065438 -0.080322 -0.079691 0.033111 0.00000 -2.16989141e-02 9.44945797e-01 3.38971849e-02 1.60916794e+02 1.38304658e+00 1.07348135e+02 2.20957058e-01 1.93274293e+00 9.90590663e+01 -18.6673 -2.6346 -0.0002 0.0006 0.0012 7.6437 24.5260 39.0252 42.9308 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 19.4177 38.1637 40.4420 62.3342 75.8831 108.8606 111.9838 122.4070 147.8097 155.1757 187.3149 198.5203 203.7257 231.8036 272.9449 303.5665 332.8598 390.5315 408.6015 441.8667 493.8819 508.1968 678.8170 746.3844 778.7512 784.1736 821.1255 853.2191 912.6420 931.3875 951.0172 959.5113 964.4704 982.8799 992.0273 1015.0881 1042.7043 1061.8800 1077.2401 1085.8674 1110.1430 1134.3128 1148.4267 1150.7374 1176.8413 1187.4146 1206.7450 1217.5689 1240.4637 1251.9634 1271.6160 1277.5611 1280.3073 1286.9536 1291.3338 1309.8877 1326.9554 1331.1944 1352.2957 1364.2415 1375.2814 1390.9744 1394.7768 1416.7100 1449.5313 1460.5043 1466.8766 1467.9230 1470.0852 1473.9773 1477.2506 1481.0258 1484.5553 1487.7625 1491.4667 1498.7001 2833.0781 2856.7745 2925.9405 2944.2266 2954.6112 2959.7121 2962.0256 2965.7296 2969.5662 2973.2377 2984.0665 2989.3280 2993.3985 2999.3752 3026.9977 3040.3326 3056.9180 3061.0712 3064.9335 3067.8529 3073.1607 3411.8928 3565.5728 4.1120 3.0018 2.4055 3.0945 1.8660 3.4670 2.7922 1.8555 2.1040 2.2078 4.1585 1.1401 2.7196 1.1615 1.0866 3.2366 2.9904 2.4507 2.7321 2.5694 2.7883 3.5316 1.3167 1.0723 1.1887 1.1659 2.2174 1.1912 1.1812 1.7498 1.3633 2.0801 2.2105 1.5588 3.0644 2.9323 2.8195 2.9132 2.3749 2.4604 1.3515 2.5851 3.1679 1.3823 1.8079 1.7743 1.3270 1.4153 1.3100 1.2575 1.2278 1.1593 1.1517 1.1066 1.1250 1.2953 1.4361 1.3871 1.4629 1.6067 1.2230 1.3134 1.3720 1.4381 1.2045 1.0707 1.0445 1.0782 1.0703 1.0660 1.0858 1.0532 1.0690 1.0759 1.0927 1.0855 1.0716 1.0702 1.0545 1.0679 1.0600 1.0795 1.0654 1.0355 1.0369 1.1065 1.0847 1.0825 1.0618 1.0962 1.0987 1.1010 1.0992 1.1045 1.0989 1.0995 1.0986 1.0738 1.0664 0.0009 0.0026 0.0023 0.0071 0.0063 0.0242 0.0206 0.0164 0.0271 0.0313 0.0860 0.0265 0.0665 0.0368 0.0477 0.1757 0.1952 0.2202 0.2688 0.2956 0.4007 0.5374 0.3575 0.3519 0.4247 0.4224 0.8809 0.5109 0.5797 0.8943 0.7265 1.1283 1.2115 0.8873 1.7768 1.7802 1.8061 1.9354 1.6238 1.7093 0.9813 1.9597 2.4617 1.0784 1.4752 1.4740 1.1385 1.2362 1.1876 1.1613 1.1697 1.1148 1.1122 1.0798 1.1053 1.3094 1.4899 1.4483 1.5762 1.7618 1.3629 1.4972 1.5726 1.7006 1.4911 1.3456 1.3241 1.3688 1.3628 1.3645 1.3961 1.3611 1.3880 1.4031 1.4321 1.4365 5.0676 5.1462 5.3191 5.4540 5.4518 5.5713 5.5072 5.3662 5.3875 5.7634 5.6909 5.6994 5.6054 5.8106 5.9315 5.9962 6.0521 6.0976 6.0819 6.0972 6.1129 7.3651 7.9879 0.1005 2.5034 3.2178 0.6077 3.4517 1.2970 1.5478 3.1228 1.7649 4.1075 0.1826 0.3500 2.6441 0.1648 156.8641 5.6216 0.7717 1.7217 1.0665 6.3598 6.1439 8.1870 92.9968 9.8119 4.6198 0.5318 1.8703 0.2363 3.8722 5.1337 0.4752 34.5381 19.2846 1.6117 25.3093 4.8795 28.6332 2.0848 0.8976 1.9631 17.7102 19.4868 37.8420 5.0060 4.2596 2.6409 18.2085 2.8122 0.9059 27.0927 1.7209 3.3619 2.3887 0.7980 1.7625 8.0559 0.9547 3.9257 14.7151 7.7024 18.6292 6.7222 6.6603 5.4039 31.7282 1.0365 2.7416 0.7606 0.2800 3.9342 4.1850 9.9807 22.9542 12.2492 1.7368 5.7756 88.3900 131.2294 62.6317 7.3144 15.9245 26.3125 45.6394 41.6907 32.9399 53.3121 29.6804 42.7712 50.6063 14.6495 43.9462 25.2999 5.4123 109.1808 100.0652 52.6086 62.4245 2.5562 2.1135 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 1 1 1 1 0.01 -0.12 0.20 0.00 0.10 -0.16 0.01 0.03 -0.06 0.01 -0.06 0.08 0.00 0.06 -0.11 0.00 0.07 -0.11 0.01 0.09 -0.16 0.01 0.04 -0.09 0.00 -0.01 0.02 -0.11 -0.03 0.18 0.05 -0.10 0.11 0.01 -0.04 0.06 0.10 0.01 -0.12 -0.07 0.08 -0.07 0.09 -0.12 0.09 -0.05 0.07 -0.10 0.04 0.06 -0.11 -0.04 0.08 -0.10 0.03 0.05 -0.11 0.03 0.08 -0.18 -0.01 0.12 -0.17 -0.04 0.09 -0.10 0.07 0.01 -0.13 -0.01 0.11 -0.17 0.05 -0.07 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