Gaussian 09 GINC-KIMIK2133 CBGUSER 000056245 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:12,18,20,19,13,17,11,9,14,10,16,15,7,8,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OOO1NNC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s4s7;s6;s10;s9;s10;s3s7;s1s11;s2s15;s13s16;s14;s1;s2;s4;s11;s12;s12;s12;s13;s5;s5;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14902.inp" -scrdir="/scratch/" chk=000056245.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056245 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 10 10 11 11 12 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 15 19 16 20 14 6 9 21 8 27 28 8 10 8 9 14 12 11 13 15 22 23 24 25 17 26 18 16 17 29 30 31 32 33 34 35 36 37 38 1.3624 1.4261 1.3622 1.4263 1.2565 1.3718 1.3705 1.0112 1.3515 1.0166 1.0092 1.3791 1.4424 1.4168 1.3774 1.4364 1.4762 1.3949 1.395 1.3951 1.0881 1.0953 1.0947 1.0948 1.3948 1.0874 1.534 1.3949 1.3948 1.0866 1.0923 1.0923 1.0957 1.0946 1.0947 1.0934 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 15 16 6 6 9 8 8 27 4 4 8 8 8 9 5 5 6 4 4 7 6 6 11 10 10 15 9 9 9 23 23 24 10 10 17 3 3 7 1 1 11 2 2 15 13 13 16 14 14 14 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 9 21 21 27 28 28 8 10 10 9 14 14 6 7 7 7 12 12 11 13 13 15 22 22 23 24 25 24 25 25 17 26 26 7 18 18 11 16 16 15 17 17 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.025 117.0275 109.6611 125.1562 125.1827 120.9956 126.3543 112.65 107.673 121.5732 130.7538 107.3751 128.1321 124.4929 126.1977 126.3499 107.4523 107.8385 120.9167 131.2448 120.0246 119.9755 119.9999 119.9927 120.5068 119.5006 111.7663 110.6874 110.6857 107.5016 107.5039 108.5525 120.0069 120.906 119.0871 122.159 116.9941 120.8469 119.4584 120.5477 119.9938 120.5618 119.4292 120.0091 119.9976 119.6045 120.3978 110.4098 110.4108 108.4899 113.0179 107.1595 107.1508 110.6196 110.4978 108.2597 110.088 108.6488 108.6637 110.6157 110.5059 108.2536 110.1013 108.6408 108.6595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 20 20 16 16 16 9 9 21 21 6 6 21 21 27 27 28 28 4 4 10 10 4 4 8 8 9 9 14 14 8 8 14 14 8 8 9 9 4 4 4 7 7 7 6 6 13 13 6 6 11 11 10 10 22 22 10 10 26 26 3 3 3 7 7 7 1 1 11 11 2 2 15 15 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 19 19 19 16 16 20 20 20 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 11 16 33 34 35 15 17 36 37 38 8 10 8 10 7 12 7 12 6 7 6 7 5 7 5 7 11 13 11 13 5 6 5 6 4 12 4 12 3 18 3 18 23 24 25 23 24 25 15 22 15 22 17 26 17 26 1 16 1 16 16 29 16 29 30 31 32 30 31 32 2 17 2 17 13 29 13 29 90.0055 -90.0036 60.753 -61.4174 179.6943 -90.013 89.9742 60.6487 -61.5415 179.5743 -0.0358 179.9786 179.9903 0.0048 0.0429 -179.9792 -179.9832 -0.0053 0.0276 -179.9728 179.9568 -0.0435 -179.9855 0.0148 -0.0018 179.9985 90.0022 -90.0206 -89.9797 89.9975 -179.9886 0.0111 -0.0021 179.9977 -0.0328 179.9924 179.9801 0.0053 179.9754 0.0011 -0.0402 179.9855 0.0522 119.8483 -119.7459 -179.9758 -60.1796 60.2262 179.9732 -0.0537 -0.004 179.969 -179.9784 0.0004 -0.0012 179.9776 179.9958 0.0048 0.0225 -179.9685 0.0056 179.9538 -179.9736 -0.0253 -117.1109 117.1837 0.0413 62.8647 -62.8407 -179.9831 -0.0042 -179.9913 179.9867 -0.0004 -179.9921 0.0601 -0.0048 -179.9526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10523 LenP2D= 33515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00557 0.00730 0.00882 0.01236 0.01354 0.01405 0.01685 0.01783 0.01930 0.01945 0.02030 0.02070 0.02121 0.02154 0.02162 0.02164 0.02173 0.02185 0.02207 0.02226 0.02308 0.02578 0.02827 0.03315 0.03572 0.04380 0.06940 0.07286 0.07326 0.07457 0.10198 0.10274 0.10724 0.10788 0.14377 0.15490 0.15881 0.15926 0.15945 0.15991 0.15997 0.16000 0.16001 0.16003 0.16009 0.16020 0.16040 0.16068 0.16107 0.16203 0.16590 0.16874 0.22309 0.22477 0.23621 0.24309 0.24460 0.24752 0.24850 0.24930 0.24972 0.24997 0.25049 0.25094 0.25166 0.28550 0.29189 0.31924 0.34150 0.34185 0.34200 0.34275 0.34282 0.34285 0.34295 0.34325 0.34422 0.34482 0.34540 0.34550 0.35036 0.35147 0.35202 0.35218 0.36375 0.37126 0.40121 0.41044 0.41564 0.42362 0.43498 0.44643 0.45104 0.45334 0.45795 0.46227 0.46805 0.47287 0.47486 0.48563 0.49245 0.51657 0.51853 0.52446 0.53967 0.56630 0.80836 RFO step: Lambda=-3.79132725D-07. 1 2 3 0.00183322 0.00000274 0.00000000 0.00001052 0.00001022 0.00001022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.67483 2.80124 2.67606 2.80109 2.41456 2.67792 2.59473 1.92682 2.63828 1.92300 1.91693 2.67377 2.76157 2.76416 2.69924 2.77063 2.83258 2.69660 2.69971 2.65944 2.07106 2.09061 2.08620 2.08563 2.66275 2.06982 2.89711 2.69501 2.66676 2.06929 2.09559 2.09139 2.08053 2.08742 2.09111 2.07988 2.08852 2.09121 2.08010 2.00242 1.99579 1.95333 2.15443 2.17033 2.07340 2.09702 2.04896 1.85082 2.12841 2.30305 1.86553 2.27955 2.13802 2.17750 2.22213 1.88286 1.87200 2.13109 2.27990 2.10810 2.12337 2.05171 2.12180 2.11676 2.04304 1.93866 1.93701 1.93559 1.90492 1.90490 1.83990 2.10989 2.09123 2.07873 2.12307 2.07348 2.08663 2.05529 2.13130 2.09628 2.13637 2.07259 2.07375 2.11231 2.11125 2.05905 1.93394 1.94641 1.89495 1.89901 1.88604 1.90230 1.93797 1.91916 1.83938 1.91587 1.93189 1.91842 1.93684 1.92105 1.84088 1.91544 1.92988 1.91869 2.07400 -1.09473 1.00218 -1.12164 3.09480 -1.13652 2.03881 1.01498 -1.10882 3.10548 -0.02156 -3.12233 -3.05894 0.12347 0.01801 -3.10453 3.05427 -0.06827 0.19122 -2.90562 2.94710 -0.14974 -3.08815 0.01605 0.00687 3.11107 0.50033 -2.63826 -2.58851 0.55608 3.09714 -0.00583 -0.05745 3.12277 -0.00717 3.11315 -3.13706 -0.01674 3.12078 -0.02492 -0.03556 3.10192 -0.00581 2.11679 -2.12742 -3.12343 -1.00083 1.03815 -3.12504 0.07886 0.01368 -3.06561 3.12094 0.06787 -0.01775 -3.07081 3.12848 0.01345 -0.07290 3.09526 -0.00547 -3.10966 3.04823 -0.05597 -1.97564 2.18928 0.09306 1.16995 -0.94832 -3.04454 0.02500 3.13283 3.13884 -0.03651 -3.14141 -0.03613 0.03269 3.13797 0.00011 0.00000 0.00004 -0.00001 0.00000 0.00008 -0.00008 0.00001 -0.00003 -0.00002 -0.00004 -0.00007 -0.00017 -0.00005 0.00006 -0.00002 -0.00001 0.00006 -0.00006 -0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 -0.00009 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00007 0.00003 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00005 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00007 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-0.00242 -0.00238 0.00195 0.00202 -0.00333 -0.00331 -0.00321 0.00076 0.00057 -0.00026 -0.00045 -0.00103 -0.00035 0.00000 0.00068 -0.00365 -0.00388 -0.00421 -0.00445 -0.00036 -0.00017 -0.00016 0.00003 0.00011 -0.00021 -0.00013 -0.00044 -0.00022 -0.00043 -0.00052 -0.00073 0.00088 0.00011 0.00114 0.00038 0.00122 0.00042 0.00088 0.00008 0.00265 0.00288 0.00263 0.00351 0.00374 0.00349 -0.00038 -0.00016 -0.00007 0.00015 0.00041 0.00095 0.00010 0.00064 -0.00004 -0.00007 -0.00024 -0.00027 0.00001 -0.00002 -0.00051 -0.00054 0.00015 0.00042 0.00014 0.00092 0.00119 0.00092 0.00024 0.00016 0.00026 0.00019 -0.00022 -0.00018 -0.00015 -0.00012 2.67497 2.80105 2.67605 2.80084 2.41457 2.67806 2.59456 1.92683 2.63837 1.92291 1.91691 2.67379 2.76115 2.76408 2.69939 2.77067 2.83260 2.69672 2.69969 2.65933 2.07109 2.09057 2.08613 2.08570 2.66271 2.06990 2.89694 2.69502 2.66673 2.06927 2.09564 2.09140 2.08049 2.08743 2.09113 2.07988 2.08853 2.09124 2.08010 2.00248 1.99605 1.95337 2.15443 2.17039 2.07332 2.09656 2.04927 1.85072 2.12836 2.30320 1.86544 2.27977 2.13789 2.17772 2.22181 1.88297 1.87205 2.13105 2.27988 2.10806 2.12363 2.05149 2.12196 2.11686 2.04277 1.93869 1.93675 1.93574 1.90523 1.90483 1.83975 2.10995 2.09138 2.07848 2.12296 2.07352 2.08669 2.05506 2.13151 2.09629 2.13674 2.07235 2.07361 2.11244 2.11130 2.05886 1.93388 1.94649 1.89511 1.89879 1.88598 1.90240 1.93815 1.91917 1.83946 1.91574 1.93182 1.91835 1.93705 1.92106 1.84096 1.91530 1.92984 1.91857 2.07466 -1.09403 0.99973 -1.12406 3.09242 -1.13457 2.04083 1.01165 -1.11213 3.10227 -0.02080 -3.12176 -3.05920 0.12302 0.01698 -3.10488 3.05426 -0.06759 0.18758 -2.90950 2.94289 -0.15419 -3.08851 0.01588 0.00671 3.11110 0.50044 -2.63848 -2.58863 0.55564 3.09692 -0.00625 -0.05797 3.12204 -0.00630 3.11326 -3.13592 -0.01636 3.12200 -0.02450 -0.03468 3.10200 -0.00316 2.11967 -2.12479 -3.11992 -0.99708 1.04164 -3.12541 0.07870 0.01361 -3.06546 3.12135 0.06883 -0.01765 -3.07017 3.12844 0.01338 -0.07314 3.09499 -0.00545 -3.10969 3.04772 -0.05651 -1.97549 2.18970 0.09320 1.17087 -0.94713 -3.04363 0.02523 3.13300 3.13910 -0.03633 3.14156 -0.03630 0.03253 3.13785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000031 0.007604 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.562355e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 10 10 11 11 12 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 15 19 16 20 14 6 9 21 8 27 28 8 10 8 9 14 12 11 13 15 22 23 24 25 17 26 18 16 17 29 30 31 32 33 34 35 36 37 38 1.4155 1.4824 1.4161 1.4823 1.2777 1.4171 1.3731 1.0196 1.3961 1.0176 1.0144 1.4149 1.4614 1.4627 1.4284 1.4662 1.4989 1.427 1.4286 1.4073 1.096 1.1063 1.104 1.1037 1.4091 1.0953 1.5331 1.4261 1.4112 1.095 1.1089 1.1067 1.101 1.1046 1.1066 1.1006 1.1052 1.1066 1.1007 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 15 16 6 6 9 8 8 27 4 4 8 8 8 9 5 5 6 4 4 7 6 6 11 10 10 15 9 9 9 23 23 24 10 10 17 3 3 7 1 1 11 2 2 15 13 13 16 14 14 14 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 9 21 21 27 28 28 8 10 10 9 14 14 6 7 7 7 12 12 11 13 13 15 22 22 23 24 25 24 25 25 17 26 26 7 18 18 11 16 16 15 17 17 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.7301 114.3501 111.9175 123.4399 124.3506 118.7973 120.1504 117.3965 106.0439 121.9489 131.9549 106.8872 130.6088 122.4998 124.7618 127.3189 107.8799 107.2578 122.1023 130.6288 120.7853 121.6603 117.5542 121.57 121.2814 117.0577 111.0773 110.9826 110.9012 109.1439 109.1429 105.4183 120.8877 119.8184 119.1025 121.6429 118.8015 119.5552 117.7595 122.1145 120.1077 122.4048 118.7504 118.8172 121.0263 120.9658 117.9746 110.8064 111.5212 108.5728 108.8054 108.0619 108.9939 111.0375 109.9597 105.3886 109.7712 110.689 109.9172 110.9728 110.0679 105.4744 109.7464 110.5739 109.9331 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 20 20 16 16 16 9 9 21 21 6 6 21 21 27 27 28 28 4 4 10 10 4 4 8 8 9 9 14 14 8 8 14 14 8 8 9 9 4 4 4 7 7 7 6 6 13 13 6 6 11 11 10 10 22 22 10 10 26 26 3 3 3 7 7 7 1 1 11 11 2 2 15 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 15 15 19 19 19 16 16 20 20 20 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 11 16 33 34 35 15 17 36 37 38 8 10 8 10 7 12 7 12 6 7 6 7 5 7 5 7 11 13 11 13 5 6 5 6 4 12 4 12 3 18 3 18 23 24 25 23 24 25 15 22 15 22 17 26 17 26 1 16 1 16 16 29 16 29 30 31 32 30 31 32 2 17 2 17 13 29 13 118.8312 -62.7233 57.4209 -64.2651 177.3191 -65.1178 116.815 58.1541 -63.5308 177.9309 -1.2351 -178.8965 -175.2643 7.0743 1.0318 -177.8765 174.9967 -3.9117 10.9564 -166.4798 168.8564 -8.5797 -176.9381 0.9197 0.3934 178.2512 28.6668 -151.1614 -148.3105 31.8613 177.4533 -0.3338 -3.2917 178.9213 -0.4111 178.3705 -179.7405 -0.9589 178.8077 -1.4279 -2.0375 177.7269 -0.333 121.2833 -121.892 -178.9594 -57.3431 59.4816 -179.0513 4.5183 0.7837 -175.6467 178.8167 3.8889 -1.0169 -175.9447 179.2485 0.7706 -4.1769 177.3451 -0.3131 -178.1706 174.6504 -3.207 -113.1956 125.4364 5.3317 67.0333 -54.3347 -174.4395 1.4322 179.4982 179.842 -2.092 180.0104 -2.0699 1.8728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:12,18,20,19,13,17,11,9,14,10,16,15,7,8,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OOO1NNC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s4s7;s6;s10;s9;s10;s3s7;s1s11;s2s15;s13s16;s14;s1;s2;s4;s11;s12;s12;s12;s13;s5;s5;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780049 0.000000 9.102800 10.168523 0.000000 5.598468 6.420056 4.210553 0.000000 5.860719 6.624097 4.355400 3.532178 0.000000 4.839184 5.594302 4.592913 1.371769 2.435163 0.000000 6.856871 7.810708 2.358697 2.220863 2.470575 2.254098 0.000000 5.734993 6.577845 3.691185 2.220855 1.351546 1.379069 1.416754 0.000000 6.765296 7.704783 2.886140 1.370518 3.561962 2.241689 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2.123729 0.000000 7.750145 7.758141 4.298106 4.347204 1.014395 3.387932 2.811087 2.097807 4.135370 4.189183 5.471254 5.467667 4.197290 3.035142 6.487600 6.497192 5.455814 2.436425 8.395599 8.857526 5.332765 5.878340 6.291921 5.744073 5.697993 3.576136 1.736230 0.000000 4.635134 2.620698 9.070363 5.903736 5.002572 4.704697 6.720342 5.322623 6.979226 3.465207 3.907414 8.352025 2.184565 7.925649 3.425963 2.154123 1.095021 8.038548 5.125165 3.664748 6.094157 5.001061 8.445670 8.837143 9.067594 2.505836 4.186964 5.855281 0.000000 9.210512 9.636458 3.115641 5.065510 2.911296 4.618406 2.948379 3.247577 4.302277 5.760017 6.894036 5.221838 6.093397 2.188123 8.077915 8.320720 7.406862 1.108939 9.857506 10.700690 6.074867 7.022486 6.236029 5.378170 5.100794 5.571550 3.746670 2.093731 7.898968 0.000000 9.300043 9.461508 3.190086 4.955928 2.779935 4.469525 2.871083 3.105692 4.230150 5.602786 6.903996 5.179771 5.743306 2.195451 8.058797 8.151994 7.089049 1.106713 10.133466 10.399582 5.943911 7.178027 6.177994 5.055514 5.380632 5.016314 3.698496 2.137532 7.475779 1.801610 0.000000 10.429736 10.925225 2.502512 5.739806 4.188944 5.584878 3.487331 4.252957 4.686908 6.878480 8.040812 5.229172 7.252824 2.153529 9.298940 9.574285 8.626762 1.100967 11.230443 11.866176 6.701456 8.109563 6.325873 5.030187 5.096644 6.647645 5.138004 3.461190 9.106241 1.788559 1.797242 0.000000 2.143164 2.401737 10.855381 6.951075 7.673911 6.345135 8.565150 7.459147 8.249726 5.015845 3.977963 9.280495 5.040445 9.954960 2.719260 2.826625 4.116360 10.512900 1.104616 2.942529 6.654558 4.375520 8.964494 10.138925 9.774438 6.065015 6.966045 8.568958 4.641864 10.182074 10.387287 11.599548 0.000000 2.131136 3.749379 9.851623 6.140077 7.111017 5.698352 7.706312 6.764616 7.334179 4.627902 3.480979 8.274896 5.071604 9.043182 2.754435 3.501009 4.601389 9.687785 1.106567 4.441794 5.872485 3.511594 7.973308 9.235975 8.607984 6.109612 6.527891 7.941795 5.379104 9.288068 9.743339 10.736502 1.808760 0.000000 2.067522 3.911311 11.028778 7.036992 8.494127 6.782311 8.890638 8.013887 8.315308 5.644452 4.322970 9.103182 6.073061 10.294642 3.332444 4.058422 5.409902 11.066827 1.100627 3.982546 6.540647 4.278921 8.611951 10.024659 9.534207 7.159903 7.942793 9.394958 6.124478 10.780281 11.077846 12.116317 1.814003 1.807116 0.000000 2.454352 2.142735 11.022494 6.871012 8.077506 6.419278 8.727234 7.689349 8.241419 5.067428 4.130803 9.163792 4.976275 10.179451 2.851703 2.717457 3.971441 10.859134 2.968219 1.105200 6.386008 4.654243 8.716250 9.831388 9.904512 5.933294 7.487381 9.073038 4.395926 10.794269 10.567349 11.932723 2.695608 4.000204 3.237393 0.000000 3.792857 2.132471 11.017784 7.077593 7.790545 6.439389 8.699711 7.568970 8.389625 5.089659 4.616043 9.420582 4.578700 10.094556 3.518358 2.744401 3.459310 10.623780 4.446578 1.106618 6.734341 5.404687 9.096287 9.934308 10.265379 5.305904 7.173604 8.769111 3.520244 10.641723 10.157023 11.685458 3.974443 5.337129 4.938490 1.809003 0.000000 3.942776 2.068676 12.226578 8.229207 8.797302 7.544986 9.862833 8.669674 9.575118 6.108861 5.423397 10.630672 5.619932 11.271517 4.075293 3.330791 4.326203 11.757353 3.976285 1.100743 7.882261 6.128987 10.286142 11.261645 11.375951 6.431351 8.064134 9.750267 4.311786 11.631695 11.356578 12.846179 3.208372 4.923430 4.305730 1.813318 1.807428 0.000000 0.8404435 0.1429377 0.1290651 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10379 LenP2D= 33010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.972556776538 -916.073572976201 -0.101016199663 -916.073785820530 -0.000212844329 -915.343895858452 0.729889962078 -916.290806553020 -0.946910694568 -916.328135981114 -0.037329428094 -916.338679382113 -0.010543400999 -916.340719242500 -0.002039860387 -916.340997773656 -0.000278531156 -916.341018061945 -0.000020288289 -916.340917368138 0.000100693806 -916.340917353051 0.000000015088 -916.340917964105 -0.000000611054 -916.340918053144 -0.000000089040 -916.340918116313 -0.000000063168 -916.340918120699 -0.000000004386 -916.340918120752 -0.000000000054 -916.340918120771 -0.000000000018 -916.340918120762 0.000000000008 -916.340918121 19 9.135986792392e+02 -5.174570984679e+03 1.827028667160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 4160749568 MDV= 3769497990 LenX= 3769497990 LenY= 3769441853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81939225e+00 1.05845204e-01 -2.95426210e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019986566 -0.012929155 0.032302397 -0.026347380 0.026175734 -0.015479557 0.024009528 -0.016208558 0.011238740 0.018383553 -0.013882854 0.009345166 -0.021847367 0.043333648 -0.025286227 -0.012369497 0.008561428 -0.005704618 0.018061556 0.017802777 -0.007716175 -0.003322917 -0.001575042 0.000402789 -0.004010012 -0.036669903 0.019399559 0.003094308 0.001592659 0.000295710 -0.001357779 0.004557630 0.005409830 0.004683582 -0.005566770 0.003511011 -0.004921877 -0.005336924 -0.013515875 0.004311659 0.015399834 -0.007757788 0.015365322 0.002938765 -0.002273233 0.008507664 -0.010330423 -0.007377272 0.002828624 -0.006631920 -0.008848660 0.006999520 -0.005911247 0.003830815 -0.005376502 0.015181225 -0.001808652 -0.009573736 -0.010782907 0.007305702 -0.003005364 -0.004782580 0.002327813 0.001591034 0.001915062 0.003785000 -0.005748819 -0.005444632 0.002349995 0.007662021 -0.000484579 -0.001065234 0.007306882 0.001298904 0.002162216 0.005489829 -0.001041827 -0.002104950 -0.003708519 -0.005279864 0.002209177 0.007748175 -0.004506872 0.003153040 -0.005810366 -0.001125483 -0.003696620 -0.007195294 0.007869462 0.000411162 -0.006309207 0.003371616 -0.007836384 0.004367809 -0.001321931 0.001189540 -0.003381151 0.003325840 -0.007750934 0.007523139 0.006664208 -0.001108057 -0.002760832 -0.001041209 0.004899353 0.000995479 -0.002659953 0.008580885 0.002354778 -0.009572635 -0.002463809 -0.004251278 0.003098476 -0.002315853 0.043333648 0.010917364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.376877915326 -916.376915442363 -0.000037527037 -916.376915210477 0.000000231887 -916.376915677616 -0.000000467139 -916.376915699481 -0.000000021865 -916.376915710670 -0.000000011189 -916.376915711160 -0.000000000490 -916.376915711252 -0.000000000092 -916.376915711259 -0.000000000007 -916.376915711 9 9.119545891552e+02 -5.116005030785e+03 1.798630501317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 4160749568 MDV= 3769497990 LenX= 3769497990 LenY= 3769441853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783744 -18.781973 -18.726155 -14.049745 -14.008455 -9.973283 -9.963764 -9.958495 -9.947055 -9.946914 -9.942012 -9.941481 -9.927229 -9.927041 -9.910422 -9.908804 -9.908130 -9.899191 -9.895414 -9.893857 -0.964678 -0.944839 -0.920493 -0.906091 -0.834346 -0.780895 -0.716889 -0.706812 -0.686151 -0.678651 -0.667403 -0.637435 -0.624146 -0.603605 -0.569270 -0.557656 -0.547874 -0.522877 -0.499977 -0.475240 -0.458952 -0.456218 -0.443760 -0.431420 -0.423251 -0.411458 -0.402205 -0.399814 -0.396276 -0.393525 -0.388120 -0.381148 -0.379884 -0.377350 -0.361644 -0.356609 -0.351897 -0.344755 -0.331445 -0.330152 -0.324905 -0.314620 -0.300439 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5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85941 0.94062 0.91680 1.17545 1.11119 1.13815 0.33111 0.35554 0.34579 1.13234 0.85941 0.94089 0.91631 0.98643 1.09908 1.33838 0.21274 0.34476 0.46925 1.13253 0.85919 0.97172 0.87621 1.17276 1.06268 1.13242 0.32444 0.37139 0.35527 1.15917 0.83108 0.82973 0.74714 0.99474 1.07222 1.04690 0.15633 0.34473 0.29244 1.15903 0.83137 0.81100 0.76961 0.98968 1.07739 1.08638 0.19977 0.36803 0.37963 1.17415 0.81403 0.73813 0.35225 0.91242 0.88444 0.83617 -0.11837 0.14974 0.10586 1.17422 0.81396 0.73577 0.47620 0.88994 0.88354 0.87638 -0.09535 0.15656 0.04811 1.17432 0.81391 0.74957 0.41239 0.92603 0.82804 0.82745 -0.01429 0.13187 0.06627 1.17439 0.81400 0.76149 0.32189 0.80928 0.85349 0.88668 -0.02269 0.09299 0.03484 1.17433 0.81387 0.75006 0.44276 0.90505 0.78703 0.91837 -0.09527 0.22901 -0.33516 1.17432 0.81396 0.74284 0.57781 0.90438 0.79855 0.93039 0.15532 0.26986 0.19485 1.17417 0.81433 0.72502 0.70107 0.92785 0.91649 0.89716 0.18243 0.22125 0.19839 1.17434 0.81404 0.74477 0.57461 0.91888 0.78874 0.91749 0.11507 0.26670 0.11944 1.17461 0.81379 0.78456 0.35732 0.89146 0.75336 0.81834 0.07841 0.14228 0.09401 1.17443 0.81388 0.76422 0.35709 0.89250 0.82844 0.81532 -0.04447 0.20934 -0.02303 1.17439 0.81396 0.76157 0.35360 0.76660 0.84800 0.93067 -0.03117 0.21462 -0.00011 1.17438 0.81401 0.74985 0.55952 0.92186 0.76832 0.92850 0.02688 0.25018 0.16099 1.17422 0.81423 0.72652 0.72383 0.94198 0.89712 0.89133 0.27745 0.18367 0.18077 1.17438 0.81432 0.74661 0.69694 0.87789 0.78304 0.96512 0.16460 0.11460 0.19358 1.17438 0.81431 0.74668 0.69540 0.88533 0.77230 0.96763 0.16898 0.10917 0.19545 0.49302 0.18822 0.51275 0.23929 0.51086 0.29719 0.50323 0.23509 0.50313 0.23278 0.51624 0.23684 0.49414 0.18770 0.49688 0.17464 0.51181 0.23997 0.50678 0.27161 0.50633 0.25647 0.50543 0.23138 0.50933 0.23463 0.51267 0.26454 0.51410 0.25660 0.51000 0.23848 0.51267 0.26456 0.51411 0.25656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.306390 -0.299592 -0.258613 -0.474471 -0.671894 0.151167 0.040670 0.084431 0.273637 0.409954 -0.562289 -0.758142 -0.434080 0.091850 0.212280 0.167869 -0.354504 -0.811131 -0.531066 -0.529638 0.318764 0.247959 0.191944 0.261678 0.264088 0.246914 0.318161 0.328477 0.248226 0.221607 0.237195 0.263186 0.256041 0.222788 0.229303 0.251517 0.222769 0.229330 0.00000 -1.49640562e+00 2.77559440e-01 -1.42966180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8035 0.7055 -0.3634 3.8854 -133.3684 -111.8443 -108.2221 6.7802 -9.2637 -4.9935 -15.5568 5.9673 9.5895 6.7802 -9.2637 -4.9935 -272.5225 -18.3734 0.4653 10.0618 0.8124 -17.5453 7.0268 2.7279 0.9599 -40.2551 -9407.5951 -557.0914 -1252.3364 274.6014 -248.8180 22.7707 149.8654 119.3744 151.5264 -1487.9063 -1589.9786 -281.6289 97.3040 18.7128 -17.2115 0 -916.3769157 9.004E-9 5.345E-5 -11.566095,4.436544,7.129551,5.0409283,-6.8873514,-3.7125528 C01 [X(C15H18N2O3)] -1.4964056 0.2775594 -0.1429662 @ -0.000062954 -0.000071992 0.000122514 -0.000059241 0.000040393 -0.000048368 -0.000004920 -0.000038895 -0.000026544 0.000132650 -0.000083067 0.000073750 0.000009456 0.000100591 -0.000007529 -0.000158103 0.000165150 -0.000065472 0.000021559 0.000014615 -0.000166019 -0.000011073 -0.000076705 0.000037764 -0.000102171 0.000023473 0.000048713 0.000180398 -0.000031425 -0.000075067 -0.000095846 0.000017213 0.000039303 -0.000032188 -0.000040016 0.000016097 0.000012818 0.000001143 0.000083217 -0.000014517 0.000086881 0.000025756 0.000125407 0.000032505 -0.000152570 0.000041317 -0.000034773 0.000053869 -0.000009280 -0.000003411 0.000022809 0.000018648 -0.000065672 0.000051142 -0.000005527 0.000029907 -0.000026277 0.000015193 -0.000014612 0.000040548 -0.000015898 -0.000011496 -0.000017277 -0.000003658 0.000002379 0.000005077 0.000008717 0.000006442 -0.000020174 0.000013869 0.000041521 -0.000013333 0.000007204 0.000000655 0.000012520 0.000014901 0.000012514 -0.000023743 -0.000011532 -0.000092503 -0.000012916 -0.000013135 -0.000023714 0.000049893 0.000004283 0.000001718 0.000005289 -0.000007024 0.000003769 -0.000003149 0.000001032 0.000012524 -0.000018395 -0.000011246 0.000009337 -0.000014477 0.000003406 -0.000020987 -0.000005984 0.000006249 -0.000013754 0.000015926 -0.000004585 -0.000005296 -0.000007091 0.000012201 0.000017407 0.000001407 -0.000008500 0.000010901 -0.000017402 0.000002087 -0.000002720 0.000016191 256.1720999999999 AuxInfo=1/0/N:12,18,20,19,13,17,11,9,14,10,16,15,7,8,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OOO1NNC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s4s7;s6;s10;s9;s10;s3s7;s1s11;s2s15;s13s16;s14;s1;s2;s4;s11;s12;s12;s12;s13;s5;s5;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000056245 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:12,18,20,19,13,17,11,9,14,10,16,15,7,8,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OOO1NNC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s4s7;s6;s10;s9;s10;s3s7;s1s11;s2s15;s13s16;s14;s1;s2;s4;s11;s12;s12;s12;s13;s5;s5;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30722.inp" -scrdir="/scratch/" chk=000056245-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056245 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000060 0.038316 0.010541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.261996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.0430289564 236 552 236 73 73 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:12,18,20,19,13,17,11,9,14,10,16,15,7,8,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OOO1NNC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s4s7;s6;s10;s9;s10;s3s7;s1s11;s2s15;s13s16;s14;s1;s2;s4;s11;s12;s12;s12;s13;s5;s5;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.937657 0.000000 9.346778 10.432554 0.000000 5.225521 6.602080 4.235939 0.000000 6.791634 6.823232 4.529733 3.614308 0.000000 4.926218 5.746608 4.693787 1.417096 2.490712 0.000000 7.132835 8.042519 2.397459 2.255946 2.562193 2.326444 0.000000 6.230511 6.779287 3.790899 2.262382 1.396119 1.414896 1.462729 0.000000 6.565942 7.904266 2.906581 1.373074 3.681494 2.312164 1.428376 2.322431 0.000000 3.742878 4.285452 6.151073 2.517025 3.188478 1.461362 3.770205 2.627199 3.691143 0.000000 2.416534 3.765701 7.036509 3.002484 4.502251 2.511273 4.755386 3.827535 4.331761 1.426981 0.000000 7.445511 9.087900 2.916851 2.513900 5.124978 3.736242 2.659959 3.800198 1.498939 5.017834 5.426675 0.000000 4.240073 3.733927 6.958081 3.775484 3.219722 2.523524 4.580449 3.221792 4.805243 1.428624 2.441991 6.202385 0.000000 8.578586 9.419113 1.277729 3.657042 3.264061 3.765625 1.466155 2.661010 2.537775 5.182301 6.205122 3.193772 5.857597 0.000000 1.415457 2.490744 8.419665 4.388284 5.509538 3.808171 6.103539 5.056106 5.729194 2.473774 1.407313 6.802953 2.825486 7.543665 0.000000 2.486694 1.416113 9.018866 5.210448 5.532722 4.331028 6.631229 5.390252 6.497679 2.869886 2.455188 7.709800 2.454944 8.017619 1.426137 0.000000 3.755462 2.432956 8.353772 4.946499 4.520898 3.812838 5.966912 4.612596 6.093198 2.468447 2.812721 7.434820 1.409066 7.259898 2.442434 1.411188 0.000000 9.372156 9.828142 2.422894 4.832601 3.102995 4.544862 2.591796 3.182421 3.921662 5.802387 6.984363 4.722521 6.166722 1.533085 8.221236 8.479054 7.538820 0.000000 1.482353 3.102949 10.290532 6.346684 7.496892 5.927791 8.080609 7.108541 7.631658 4.724277 3.496093 8.553049 5.061949 9.479253 2.440581 3.096159 4.396313 10.164589 0.000000 3.139207 1.482274 11.174506 7.155646 7.882217 6.508500 8.824837 7.669890 8.502470 5.092411 4.410117 9.546112 4.689987 10.243813 3.114124 2.435867 3.490620 10.783178 3.513097 0.000000 4.747157 6.429528 5.022553 1.019631 4.549083 2.154132 3.237948 3.239749 2.122481 2.782537 2.818890 2.779046 4.108219 4.587191 4.118023 5.104537 5.084750 5.825870 5.968422 6.801513 0.000000 2.581240 4.628780 6.823115 2.761492 4.973364 2.763786 4.720321 4.082296 4.044310 2.204881 1.095960 4.924661 3.450580 6.148434 2.141228 3.428008 3.906539 7.103374 3.641344 5.135943 2.365288 0.000000 7.011781 8.889891 4.019037 2.629756 5.820075 4.022633 3.531267 4.436739 2.159501 5.093619 5.236180 1.106304 6.366975 4.260626 6.541731 7.566608 7.475592 5.778042 8.170802 9.205207 2.463588 4.601443 0.000000 8.283317 9.754003 2.709781 3.247397 5.488255 4.351321 3.001446 4.244842 2.156542 5.666885 6.214286 1.103970 6.720236 3.205062 7.571513 8.376505 7.990134 4.677463 9.457211 10.165522 3.539290 5.816302 1.801028 0.000000 8.015606 9.770364 2.692084 3.249607 5.495105 4.371537 3.011828 4.263600 2.155293 5.679496 6.043162 1.103666 6.892358 3.217930 7.431208 8.389054 8.135957 4.713897 9.003872 10.309115 3.572340 5.455970 1.800770 1.756329 0.000000 5.333309 4.595989 6.654611 4.081133 2.680312 2.756977 4.378385 2.996721 4.870374 2.190164 3.440444 6.309373 1.095300 5.489551 3.918895 3.436167 2.164819 5.589669 6.137306 5.545449 4.593973 4.372128 6.629460 6.687469 7.001652 0.000000 6.312143 6.056706 5.517577 4.038193 1.017607 2.713573 3.443211 2.086483 4.389407 2.917056 4.189621 5.875701 2.630817 4.261069 4.994250 4.843838 3.781218 4.067433 6.900723 7.209212 4.864171 4.820028 6.458533 6.320299 6.274745 2.123728 0.000000 7.750145 7.758141 4.298106 4.347204 1.014395 3.387932 2.811087 2.097808 4.135370 4.189183 5.471254 5.467667 4.197290 3.035142 6.487601 6.497192 5.455814 2.436424 8.395599 8.857526 5.332766 5.878340 6.291921 5.744072 5.697993 3.576136 1.736231 0.000000 4.635134 2.620698 9.070362 5.903735 5.002571 4.704696 6.720342 5.322622 6.979226 3.465206 3.907414 8.352025 2.184564 7.925648 3.425963 2.154123 1.095021 8.038547 5.125164 3.664748 6.094157 5.001060 8.445670 8.837143 9.067593 2.505835 4.186963 5.855280 0.000000 9.210512 9.636458 3.115642 5.065510 2.911297 4.618406 2.948379 3.247578 4.302278 5.760018 6.894037 5.221838 6.093397 2.188124 8.077915 8.320720 7.406862 1.108939 9.857506 10.700690 6.074867 7.022485 6.236029 5.378170 5.100794 5.571550 3.746670 2.093731 7.898967 0.000000 9.300042 9.461507 3.190087 4.955928 2.779935 4.469524 2.871083 3.105692 4.230150 5.602785 6.903996 5.179770 5.743305 2.195452 8.058796 8.151993 7.089048 1.106714 10.133465 10.399582 5.943912 7.178026 6.177994 5.055513 5.380632 5.016314 3.698496 2.137531 7.475778 1.801610 0.000000 10.429735 10.925225 2.502512 5.739806 4.188945 5.584878 3.487331 4.252957 4.686909 6.878480 8.040812 5.229171 7.252823 2.153530 9.298940 9.574285 8.626761 1.100967 11.230443 11.866176 6.701457 8.109563 6.325872 5.030187 5.096644 6.647645 5.138005 3.461190 9.106240 1.788559 1.797242 0.000000 2.143164 2.401737 10.855381 6.951075 7.673910 6.345135 8.565150 7.459147 8.249726 5.015845 3.977963 9.280495 5.040444 9.954959 2.719260 2.826625 4.116360 10.512899 1.104616 2.942529 6.654557 4.375520 8.964495 10.138925 9.774437 6.065014 6.966044 8.568957 4.641864 10.182074 10.387286 11.599547 0.000000 2.131135 3.749379 9.851624 6.140077 7.111017 5.698352 7.706312 6.764616 7.334179 4.627902 3.480979 8.274897 5.071604 9.043182 2.754435 3.501009 4.601389 9.687785 1.106567 4.441794 5.872485 3.511595 7.973309 9.235975 8.607984 6.109612 6.527891 7.941796 5.379104 9.288068 9.743339 10.736503 1.808759 0.000000 2.067522 3.911312 11.028778 7.036993 8.494127 6.782311 8.890639 8.013887 8.315308 5.644452 4.322970 9.103183 6.073062 10.294643 3.332445 4.058422 5.409902 11.066827 1.100627 3.982547 6.540647 4.278922 8.611952 10.024660 9.534208 7.159903 7.942793 9.394958 6.124479 10.780282 11.077847 12.116317 1.814004 1.807116 0.000000 2.454352 2.142735 11.022494 6.871012 8.077506 6.419278 8.727234 7.689349 8.241418 5.067427 4.130802 9.163792 4.976275 10.179451 2.851703 2.717458 3.971442 10.859134 2.968218 1.105200 6.386008 4.654243 8.716250 9.831388 9.904512 5.933294 7.487381 9.073038 4.395926 10.794269 10.567349 11.932723 2.695608 4.000203 3.237393 0.000000 3.792857 2.132470 11.017784 7.077593 7.790544 6.439389 8.699710 7.568970 8.389624 5.089658 4.616043 9.420582 4.578699 10.094555 3.518358 2.744401 3.459310 10.623780 4.446578 1.106618 6.734341 5.404687 9.096287 9.934307 10.265378 5.305903 7.173603 8.769111 3.520245 10.641722 10.157023 11.685457 3.974444 5.337128 4.938491 1.809004 0.000000 3.942776 2.068676 12.226578 8.229207 8.797302 7.544986 9.862833 8.669674 9.575118 6.108860 5.423397 10.630673 5.619932 11.271517 4.075293 3.330791 4.326203 11.757352 3.976285 1.100743 7.882261 6.128987 10.286142 11.261646 11.375951 6.431351 8.064133 9.750267 4.311786 11.631696 11.356578 12.846178 3.208372 4.923430 4.305730 1.813319 1.807429 0.000000 C15H18N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:12,18,20,19,13,17,11,9,14,10,16,15,7,8,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OOO1NNC3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s4s7;s6;s10;s9;s10;s3s7;s1s11;s2s15;s13s16;s14;s1;s2;s4;s11;s12;s12;s12;s13;s5;s5;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8404435 0.1429377 0.1290651 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= 12246 NPrTT= 62602 LenC2= 10379 LenP2D= 33010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.58D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -916.039572394150 -916.040514660866 -0.000942266716 -915.033298100142 1.007216560725 -916.250072029009 -1.216773928867 -916.300280489323 -0.050208460314 -916.366171133400 -0.065890644077 -916.375740484548 -0.009569351148 -916.376621349475 -0.000880864926 -916.376816032036 -0.000194682561 -916.376828399441 -0.000012367405 -916.376830499584 -0.000002100143 -916.376929945397 -0.000099445813 -916.376929209421 0.000000735975 -916.376930335250 -0.000001125828 -916.376930335282 -0.000000000032 -916.376930387240 -0.000000051958 -916.376930390536 -0.000000003296 -916.376930390580 -0.000000000044 -916.376930390610 -0.000000000030 -916.376930391 19 9.119544776445e+02 -5.116004598783e+03 1.798630161792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729735. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 9.09D+02 2.16D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.17D+02 1.79D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.00D-01 6.97D-02. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.34D-04 1.54D-03. 78 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.17D-08 2.67D-05. 5 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.57D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.05D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.667 -3.838 188.677 -3.327 -0.813 111.150 606.375 -19.246 383.712 -5.435 -4.360 176.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2967.500S 2017-05-24T16:17:06.000+02:00 -18.78374 -18.78198 -18.72616 -14.04975 -14.00845 -9.97329 -9.96376 -9.95849 -9.94707 -9.94693 -9.94201 -9.94149 -9.92723 -9.92705 -9.91042 -9.90880 -9.90813 -9.89921 -9.89542 -9.89386 -0.96468 -0.94484 -0.92050 -0.90610 -0.83435 -0.78089 -0.71689 -0.70682 -0.68615 -0.67865 -0.66740 -0.63744 -0.62415 -0.60361 -0.56927 -0.55766 -0.54788 -0.52288 -0.49998 -0.47524 -0.45895 -0.45622 -0.44376 -0.43142 -0.42325 -0.41146 -0.40221 -0.39982 -0.39628 -0.39353 -0.38812 -0.38115 -0.37989 -0.37735 -0.36165 -0.35661 -0.35190 -0.34476 -0.33144 -0.33015 -0.32491 -0.31462 -0.30044 -0.29913 -0.29005 -0.28480 -0.25602 -0.23562 -0.21531 -0.20950 -0.19405 -0.18164 -0.15435 -0.05796 -0.04870 -0.04216 0.02296 0.03136 0.04900 0.05417 0.06205 0.07026 0.08435 0.09385 0.09976 0.11181 0.11406 0.12439 0.12894 0.13439 0.14509 0.14654 0.15206 0.15764 0.15856 0.16336 0.16756 0.17125 0.17625 0.18012 0.18190 0.18568 0.19585 0.19835 0.20249 0.21189 0.22023 0.22685 0.22877 0.23317 0.24505 0.25147 0.25398 0.25602 0.26075 0.27019 0.27983 0.28162 0.28999 0.29451 0.30024 0.30704 0.31091 0.31846 0.33236 0.33441 0.34616 0.34897 0.35495 0.36131 0.36634 0.37579 0.38162 0.38533 0.39633 0.40104 0.40908 0.41181 0.41885 0.42103 0.43543 0.44047 0.45086 0.45887 0.46684 0.48781 0.49456 0.50534 0.51331 0.52320 0.53300 0.53420 0.54171 0.55366 0.56133 0.57985 0.59832 0.60349 0.61026 0.63838 0.64444 0.65563 0.66754 0.68497 0.72594 0.74539 0.76677 0.76984 0.78618 0.81307 0.82065 0.82706 0.83333 0.84869 0.86581 0.87634 0.88937 0.89611 0.90154 0.91833 0.93001 0.95052 0.96934 0.97302 0.99283 1.01563 1.02332 1.04386 1.05735 1.06545 1.07142 1.08503 1.09152 1.09566 1.10982 1.11230 1.11664 1.12644 1.13190 1.13919 1.14249 1.16891 1.17432 1.19130 1.19396 1.22549 1.25509 1.30854 1.32160 1.33184 1.42690 1.46709 1.48067 1.69877 1.72049 1.75272 22.29392 22.44621 22.51027 22.52695 22.53581 22.57212 22.57504 22.61141 22.62605 22.64539 22.66081 22.71213 22.73166 22.76981 22.79184 31.49637 31.50904 41.54776 41.56326 41.57294 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.306381 -0.299561 -0.258607 -0.474385 -0.671958 0.151162 0.040465 0.084523 0.273568 0.409777 -0.562158 -0.758109 -0.434032 0.091989 0.212379 0.167591 -0.354352 -0.811145 -0.531168 -0.529620 0.318749 0.247957 0.191952 0.261677 0.264116 0.246914 0.318159 0.328496 0.248214 0.221611 0.237205 0.263184 0.256052 0.222817 0.229318 0.251502 0.222771 0.229329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.306381 -0.299561 -0.258607 -0.155636 -0.025303 0.151162 0.040465 0.084523 0.273568 0.409777 -0.314201 -0.040365 -0.187117 0.091989 0.212379 0.167591 -0.106137 -0.089145 0.177019 0.173982 0.00000 1.49131942e+00 -2.81636295e-01 1.83902952e-01 3.46666861e+02 -3.83808504e+00 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