Gaussian 09 GINC-KIMIK2024 CBGUSER 000223899 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:11,12,13,16,17,14,15,9,10,4,7,8,6,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:31O1N2N2CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s2s4s5;s3s4;s1s4;s7;s8s9;s5;s5;s5;s9;s10;s14;s15s16;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15373.inp" -scrdir="/scratch/" chk=000223899.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 000223899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 14 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 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 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 2 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 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 1 2 2 3 4 4 4 4 5 5 5 5 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 8 3 6 7 6 7 8 18 6 11 12 13 9 10 10 14 15 19 20 21 22 23 24 25 26 27 16 28 17 29 17 30 31 1.1998 1.3933 1.3294 1.3153 1.5195 1.5501 1.5318 1.1195 1.5162 1.5392 1.5377 1.5351 1.4593 1.5029 1.4325 1.3829 1.3836 1.0962 1.0953 1.0998 1.0982 1.0939 1.097 1.0959 1.0995 1.0942 1.4101 1.0901 1.4096 1.0913 1.3936 1.0917 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 6 6 6 7 7 8 6 6 6 11 11 12 2 2 4 3 3 4 1 1 4 7 7 10 8 8 9 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 9 9 16 10 10 17 14 14 17 15 15 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 8 18 8 18 18 11 12 13 12 13 13 4 5 5 4 9 9 4 10 10 10 14 14 9 15 15 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 16 28 28 17 29 29 17 30 30 16 31 31 111.8017 109.1967 98.2117 126.8121 108.4611 102.2822 112.1923 108.0327 106.4582 109.5619 110.1371 110.058 110.5698 109.9939 109.3996 126.2898 124.3028 110.7687 137.3647 108.242 126.6706 128.4508 104.8635 106.839 131.9269 121.1672 111.1921 128.3918 120.4152 111.7216 111.0184 111.5971 107.3148 107.8491 107.1099 111.652 112.0642 110.6652 108.5749 106.5739 107.0508 111.7563 111.4182 111.4637 106.5097 107.887 107.5569 117.8962 121.1086 120.9939 118.3866 120.8621 120.7512 121.1897 118.9834 119.8261 120.9427 119.1749 119.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 3 3 2 2 7 7 8 8 18 18 6 6 8 8 18 18 6 6 7 7 18 18 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 3 3 4 4 1 1 4 4 7 7 14 14 7 7 10 10 8 8 9 9 9 9 28 28 10 10 29 29 14 14 30 30 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 3 6 6 7 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 4 5 4 9 2 5 2 5 2 5 3 9 3 9 3 9 1 10 1 10 1 10 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 14 10 14 9 15 9 15 8 15 8 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 3.0322 -7.2197 173.7643 2.4458 -152.5373 7.7071 -173.253 119.8221 -61.138 -109.0693 69.9706 -6.0529 156.394 -136.6698 25.7771 107.8012 -89.7519 48.4416 -132.8789 158.6553 -22.6653 -82.8284 95.851 -96.7446 84.3789 144.2755 -34.601 23.1586 -155.7178 59.2055 178.9596 -61.6289 177.8606 -62.3853 57.0262 -60.417 59.337 178.7485 63.5337 -58.5202 -177.9283 -53.1986 -175.2525 65.3394 -175.2629 62.6832 -56.7249 61.4995 -57.5272 -177.6866 178.8812 59.8545 -60.3048 -59.3587 -178.3854 61.4553 136.9148 -40.0496 -18.4821 164.5535 -168.293 12.0475 13.0595 -166.5999 3.3243 -176.9852 -179.3149 0.3757 176.6639 -2.9339 0.0599 -179.5379 179.1261 -0.9505 -0.5058 179.4177 -0.3524 179.958 179.2458 -0.4437 0.2175 -179.9968 -179.706 0.0797 0.2191 -179.565 179.9061 0.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7799 LenP2D= 26334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.89D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00288 0.00295 0.00424 0.00726 0.00947 0.01408 0.01543 0.01739 0.01839 0.02019 0.02069 0.02077 0.02131 0.02168 0.02178 0.02975 0.03333 0.04387 0.04734 0.04824 0.05229 0.05360 0.05428 0.05501 0.05596 0.05647 0.05678 0.06019 0.07774 0.10532 0.14837 0.15128 0.15262 0.15706 0.15912 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16013 0.16034 0.16116 0.18419 0.21471 0.22057 0.22640 0.23942 0.24048 0.24501 0.24768 0.26616 0.26940 0.28376 0.28483 0.28792 0.29553 0.30537 0.30926 0.31678 0.33399 0.33750 0.33831 0.33998 0.34085 0.34115 0.34181 0.34284 0.34378 0.34612 0.34642 0.34749 0.34804 0.35062 0.36787 0.37280 0.41427 0.44158 0.45249 0.47004 0.49532 0.55111 0.59154 0.90471 RFO step: Lambda=-2.21925311D-07. 1 2 0.00057053 0.00000030 0.00000043 0.00000040 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.36807 2.82463 2.52688 2.50772 2.87744 2.85495 2.95748 2.10232 2.87085 2.95412 2.93983 2.92739 2.77112 2.83199 2.71272 2.66232 2.66390 2.08712 2.08964 2.08686 2.08926 2.09069 2.08815 2.08746 2.08356 2.08938 2.67475 2.06693 2.67167 2.06874 2.68588 2.07026 2.06933 1.90860 1.85548 1.73485 2.29460 1.87219 1.78384 1.93999 1.82361 1.87379 1.91440 1.93407 1.90130 1.91557 1.92381 1.93207 2.14705 2.20192 1.98464 2.31490 1.92156 2.21749 2.22819 1.83635 1.86689 2.31238 2.10161 1.93245 2.23561 2.11488 1.93115 1.90606 1.94503 1.89024 1.90163 1.88844 1.94396 1.94445 1.91008 1.90317 1.87904 1.88091 1.94067 1.93767 1.91299 1.87454 1.89531 1.90154 2.06283 2.10604 2.11432 2.06326 2.09806 2.12183 2.11848 2.08412 2.08057 2.10522 2.09309 2.08484 0.09160 -0.13249 3.07562 -0.01248 -2.73748 0.11620 -3.09449 2.13407 -1.07662 -1.90407 1.16842 -0.05846 2.76057 -2.43679 0.38224 1.90936 -1.55479 0.84846 -2.34198 2.84632 -0.34413 -1.41358 1.67916 -1.80810 1.41059 2.41163 -0.65286 0.28361 -2.78089 1.07346 -3.13065 -1.04527 -3.13781 -1.05874 1.02665 -1.03000 1.04907 3.13445 1.07046 -1.05879 -3.13707 -0.97584 -3.10509 1.09982 -3.07858 1.07536 -1.00292 1.09301 -0.99291 -3.09447 -3.12364 1.07362 -1.02794 -1.02950 -3.11543 1.06620 2.46425 -0.60232 -0.27181 2.94480 -2.98691 0.13097 0.20394 -2.96137 0.03258 -3.08719 3.11004 -0.00973 3.07288 -0.06989 0.01452 -3.12825 -3.11643 0.01666 -0.00077 3.13233 -0.00936 3.13808 3.13341 -0.00233 0.00602 3.13901 -3.12695 0.00604 -0.00097 -3.13400 3.13478 0.00175 0.00033 -0.00007 0.00007 0.00007 -0.00002 0.00001 -0.00007 0.00004 -0.00005 0.00000 0.00003 0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00012 0.00001 0.00002 -0.00001 -0.00009 0.00000 0.00000 0.00001 0.00005 0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00010 -0.00004 0.00002 -0.00008 -0.00008 0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 0.00006 0.00000 -0.00007 0.00005 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00006 0.00004 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00019 -0.00018 -0.00002 -0.00013 -0.00009 0.00010 -0.00006 0.00025 0.00009 0.00018 0.00002 0.00003 -0.00003 -0.00012 -0.00018 -0.00002 -0.00007 -0.00032 0.00007 -0.00015 0.00024 -0.00026 0.00013 -0.00019 -0.00001 -0.00022 -0.00004 -0.00020 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00013 0.00013 0.00013 0.00007 0.00007 0.00007 0.00012 0.00011 0.00011 -0.00003 -0.00005 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 0.00001 0.00010 0.00005 0.00014 0.00017 0.00024 -0.00022 -0.00015 0.00011 0.00004 0.00003 -0.00004 -0.00006 -0.00001 0.00004 0.00009 -0.00007 -0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00007 -0.00006 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00030 -0.00014 0.00011 0.00008 -0.00004 0.00010 -0.00033 0.00013 -0.00011 -0.00005 0.00010 0.00021 -0.00007 0.00021 0.00000 0.00009 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00004 0.00000 0.00001 0.00015 -0.00004 0.00004 0.00037 -0.00032 0.00014 -0.00039 0.00005 0.00005 -0.00020 0.00007 0.00000 0.00004 0.00004 -0.00010 -0.00005 0.00012 -0.00002 0.00026 -0.00001 0.00020 -0.00022 0.00000 0.00006 0.00002 -0.00004 -0.00005 -0.00001 0.00006 0.00004 -0.00005 0.00008 -0.00003 -0.00006 0.00002 -0.00002 -0.00006 -0.00004 -0.00001 0.00010 0.00003 -0.00002 0.00001 -0.00013 0.00005 0.00004 0.00006 0.00001 0.00002 -0.00003 -0.00003 0.00009 -0.00006 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-0.00033 -0.00032 -0.00009 -0.00016 -0.00015 -0.00008 -0.00015 -0.00014 0.00113 0.00067 0.00050 0.00004 -0.00005 0.00006 -0.00015 -0.00003 -0.00019 -0.00029 0.00021 0.00010 0.00042 0.00055 -0.00009 0.00004 -0.00019 -0.00028 -0.00006 -0.00015 0.00004 0.00000 -0.00009 -0.00013 0.00002 0.00009 0.00011 0.00018 0.00000 -0.00008 0.00004 -0.00004 2.36847 2.82461 2.52700 2.50781 2.87739 2.85496 2.95714 2.10244 2.87074 2.95412 2.93998 2.92760 2.77104 2.83221 2.71270 2.66245 2.66393 2.08716 2.08965 2.08686 2.08926 2.09072 2.08814 2.08742 2.08352 2.08939 2.67474 2.06693 2.67171 2.06872 2.68595 2.07026 2.06934 1.90871 1.85542 1.73494 2.29507 1.87183 1.78400 1.93952 1.82358 1.87388 1.91422 1.93413 1.90128 1.91559 1.92383 1.93194 2.14694 2.20210 1.98461 2.31510 1.92159 2.21771 2.22794 1.83638 1.86695 2.31241 2.10156 1.93240 2.23559 2.11496 1.93119 1.90600 1.94512 1.89021 1.90157 1.88846 1.94394 1.94438 1.91003 1.90317 1.87915 1.88095 1.94063 1.93765 1.91280 1.87463 1.89538 1.90164 2.06284 2.10606 2.11428 2.06322 2.09815 2.12178 2.11849 2.08407 2.08061 2.10522 2.09302 2.08492 0.09119 -0.13236 3.07648 -0.01196 -2.73762 0.11635 -3.09511 2.13483 -1.07662 -1.90333 1.16840 -0.05890 2.76069 -2.43788 0.38170 1.90841 -1.55519 0.84818 -2.34219 2.84665 -0.34372 -1.41371 1.67911 -1.80951 1.41003 2.41029 -0.65335 0.28232 -2.78132 1.07364 -3.13053 -1.04510 -3.13780 -1.05878 1.02664 -1.02997 1.04905 3.13447 1.06969 -1.05950 -3.13775 -0.97662 -3.10580 1.09913 -3.07939 1.07461 -1.00364 1.09275 -0.99325 -3.09479 -3.12373 1.07346 -1.02809 -1.02958 -3.11558 1.06606 2.46537 -0.60165 -0.27132 2.94484 -2.98696 0.13103 0.20379 -2.96140 0.03240 -3.08748 3.11025 -0.00963 3.07331 -0.06934 0.01443 -3.12821 -3.11662 0.01638 -0.00083 3.13217 -0.00933 3.13808 3.13332 -0.00246 0.00604 3.13910 -3.12684 0.00622 -0.00097 -3.13408 3.13482 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000029 0.002192 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436668e-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 1 2 2 3 4 4 4 4 5 5 5 5 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 8 3 6 7 6 7 8 18 6 11 12 13 9 10 10 14 15 19 20 21 22 23 24 25 26 27 16 28 17 29 17 30 31 1.2531 1.4947 1.3372 1.327 1.5227 1.5108 1.565 1.1125 1.5192 1.5633 1.5557 1.5491 1.4664 1.4986 1.4355 1.4088 1.4097 1.1045 1.1058 1.1043 1.1056 1.1063 1.105 1.1046 1.1026 1.1057 1.4154 1.0938 1.4138 1.0947 1.4213 1.0955 1.095 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 3 2 6 6 6 7 7 8 6 6 6 11 11 12 2 2 4 3 3 4 1 1 4 7 7 10 8 8 9 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 9 9 16 10 10 17 14 14 17 15 15 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 8 18 8 18 18 11 12 13 12 13 13 4 5 5 4 9 9 4 10 10 10 14 14 9 15 15 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 16 28 28 17 29 29 17 30 30 16 31 31 109.3545 106.311 99.3997 131.4706 107.2683 102.2063 111.153 104.4849 107.36 109.6872 110.8138 108.9362 109.754 110.226 110.6993 123.0166 126.1609 113.7113 132.6341 110.0971 127.0527 127.6657 105.215 106.9648 132.4898 120.4135 110.7215 128.091 121.1736 110.6469 109.2092 111.442 108.303 108.9554 108.1995 111.381 111.4087 109.4397 109.0435 107.6613 107.7684 111.192 111.0205 109.6064 107.4033 108.5933 108.9502 118.1914 120.6672 121.1413 118.2163 120.2098 121.5721 121.38 119.4112 119.2079 120.6202 119.9253 119.4527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 3 3 2 2 7 7 8 8 18 18 6 6 8 8 18 18 6 6 7 7 18 18 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 3 3 4 4 1 1 4 4 7 7 14 14 7 7 10 10 8 8 9 9 9 9 28 28 10 10 29 29 14 14 30 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 3 6 6 7 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 4 5 4 9 2 5 2 5 2 5 3 9 3 9 3 9 1 10 1 10 1 10 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 14 10 14 9 15 9 15 8 15 8 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 5.2483 -7.5914 176.2201 -0.7152 -156.8462 6.6579 -177.3009 122.273 -61.6858 -109.0954 66.9458 -3.3495 158.169 -139.6179 21.9007 109.3985 -89.0829 48.6132 -134.1857 163.0819 -19.7171 -80.9921 96.209 -103.5967 80.8206 138.1764 -37.4063 16.2495 -159.3332 61.5048 -179.3733 -59.8898 -179.783 -60.6611 58.8224 -59.0149 60.107 179.5906 61.3328 -60.6641 -179.7407 -55.9115 -177.9084 63.015 -176.3896 61.6136 -57.463 62.6249 -56.8898 -177.3003 -178.9715 61.5138 -58.8967 -58.9861 -178.5008 61.0887 141.1909 -34.5106 -15.5738 168.7248 -171.1372 7.504 11.6847 -169.6741 1.8669 -176.8831 178.1924 -0.5577 176.0632 -4.0042 0.8318 -179.2357 -178.5585 0.9546 -0.044 179.4691 -0.5365 179.7989 179.5313 -0.1334 0.345 179.8522 -179.1611 0.3461 -0.0556 -179.565 179.6097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:11,12,13,16,17,14,15,9,10,4,7,8,6,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:31O1N2N2CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s2s4s5;s3s4;s1s4;s7;s8s9;s5;s5;s5;s9;s10;s14;s15s16;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.355136 0.000000 4.474296 1.393317 0.000000 2.445594 2.327717 2.361989 0.000000 3.596705 2.540130 3.720415 2.684119 0.000000 3.290995 1.329435 2.254910 1.519508 1.516190 0.000000 3.547097 2.208304 1.315321 1.550140 3.804639 2.320496 0.000000 1.199789 3.590815 3.452163 1.531770 3.525022 2.728462 2.399891 0.000000 3.574844 3.622499 2.585355 2.439038 4.980905 3.598475 1.459348 2.422212 0.000000 2.437341 4.203999 3.540412 2.405404 4.837095 3.740456 2.322255 1.502869 1.432484 0.000000 3.337730 3.346904 4.385307 3.358582 1.539245 2.447550 4.407180 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13245 0.85918 0.97614 0.83820 1.29974 1.12747 0.97935 0.37505 0.20632 0.33466 1.15999 0.82996 0.90791 0.80112 0.93882 0.97382 0.93682 0.10358 0.17006 0.26723 1.15999 0.83002 0.91026 0.78014 0.86202 1.04932 0.93740 -0.00371 0.22825 0.25931 1.17420 0.81390 0.71997 0.68298 0.88710 0.88233 0.91602 0.06159 0.14936 0.25143 1.17433 0.81395 0.72879 0.49202 0.85341 0.87005 0.87105 0.02611 -0.01230 -0.05307 1.17455 0.81374 0.77691 0.41585 0.91163 0.84774 0.75003 -0.03376 0.04628 0.17630 1.17441 0.81369 0.76488 0.44947 0.91854 0.83045 0.81228 0.00220 0.22041 0.14963 1.17455 0.81363 0.78873 0.34760 0.92232 0.88266 0.69300 0.14054 0.10072 0.14450 1.17433 0.81377 0.75898 0.42564 0.92817 0.91658 0.77744 -0.11363 -0.26188 0.19200 1.17435 0.81367 0.75448 0.46607 0.91502 0.91115 0.79096 -0.05129 -0.20925 0.24177 1.17422 0.81422 0.72427 0.71623 0.93719 0.89491 0.89094 0.23272 0.17987 0.17844 1.17422 0.81421 0.72513 0.71456 0.93454 0.91703 0.87204 0.23821 0.22310 0.14618 1.17422 0.81425 0.72588 0.70046 0.87901 0.90777 0.93591 0.16802 0.16420 0.25318 1.17434 0.81401 0.75366 0.54630 0.91808 0.95915 0.75589 0.04976 0.20599 0.22028 1.17436 0.81396 0.75534 0.55749 0.92376 0.96258 0.73849 0.05074 0.20558 0.21254 1.17442 0.81409 0.75981 0.52220 0.94564 0.92632 0.73593 0.12053 -0.01377 0.22994 1.17439 0.81412 0.75754 0.51633 0.93821 0.92554 0.75362 0.10908 0.00000 0.23183 0.49063 0.20154 0.51370 0.25236 0.51371 0.26299 0.51134 0.22650 0.51377 0.23638 0.51596 0.26887 0.51330 0.25852 0.51388 0.26866 0.51038 0.24429 0.51521 0.27694 0.51380 0.21011 0.51338 0.20972 0.51630 0.24150 0.51657 0.24061 3.0212 -1.8284 -2.4575 4.3023 -79.7146 -110.6008 -101.5947 4.2037 2.4870 -5.2644 17.5888 -13.2975 -4.2914 4.2037 2.4870 -5.2644 101.7629 -1.2150 -16.7497 42.1471 -10.5080 -5.4628 2.5744 -3.1350 -16.1410 9.8959 -3861.2439 -1109.2998 -351.4913 22.3108 87.8559 -10.9767 -104.6470 78.7487 -83.4592 -831.5590 -826.7536 -249.6735 -24.4467 35.6167 -7.2163 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 0 212.16259999999988 AuxInfo=1/0/N:11,12,13,16,17,14,15,9,10,4,7,8,6,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:31O1N2N2CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s2s4s5;s3s4;s1s4;s7;s8s9;s5;s5;s5;s9;s10;s14;s15s16;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.536242 0.000000 4.607959 1.494727 0.000000 2.526472 2.354972 2.378202 0.000000 3.824058 2.511911 3.778084 2.712255 0.000000 3.445556 1.337165 2.312360 1.522673 1.519188 0.000000 3.601861 2.260391 1.327027 1.510774 3.805884 2.313521 0.000000 1.253127 3.701028 3.505648 1.565029 3.668186 2.814979 2.394071 0.000000 3.619955 3.684524 2.558798 2.440350 5.030409 3.621693 1.466416 2.414314 0.000000 2.472098 4.305387 3.560706 2.434388 4.951735 3.807115 2.332273 1.498623 1.435508 0.000000 3.544584 3.411292 4.520788 3.386772 1.563253 2.483727 4.469050 3.758359 5.453603 5.099289 0.000000 3.797929 3.678816 4.736260 3.074064 1.555693 2.514059 4.438072 3.853012 5.508512 5.228715 2.538178 0.000000 5.363390 2.840178 4.321951 3.968470 1.549106 2.525892 4.753092 5.122375 6.129711 6.291115 2.545670 2.546813 0.000000 4.886385 4.737453 3.370807 3.822310 6.372835 4.914563 2.631755 3.744602 1.408840 2.468429 6.796090 6.883661 7.371555 0.000000 3.139202 5.690038 4.864577 3.811957 6.244188 5.185337 3.677567 2.615262 2.478473 1.409674 6.218599 6.424692 7.635262 2.878447 0.000000 5.233340 6.010813 4.710862 4.797479 7.409511 6.030660 3.850954 4.289271 2.423288 2.804291 7.659734 7.817428 8.538134 1.415415 2.462900 0.000000 4.529083 6.410739 5.321435 4.798883 7.360294 6.146783 4.258333 3.859624 2.821235 2.422919 7.418576 7.626998 8.656689 2.473578 1.413785 1.421306 0.000000 2.928238 2.995139 3.061433 1.112499 3.028402 2.135858 2.175572 2.134936 2.960542 2.930989 3.973588 2.861070 4.218638 4.243916 4.196608 5.178691 5.164740 0.000000 4.094666 3.282491 4.353033 3.767639 2.209337 2.743985 4.532554 4.156276 5.515669 5.308179 1.104457 3.509216 2.788222 6.759057 6.417848 7.650661 7.509141 4.553290 0.000000 4.289116 4.359955 5.567298 4.374074 2.191811 3.447760 5.534594 4.694482 6.523618 6.096554 1.105790 2.768430 2.775643 7.880837 7.160125 8.718935 8.411295 4.815389 1.791557 0.000000 2.583492 3.830122 4.651619 3.128071 2.219332 2.742474 4.305782 3.044237 5.035936 4.424502 1.104320 2.786677 3.518801 6.389080 5.404955 7.089265 6.677909 3.739648 1.797700 1.790276 0.000000 2.927643 4.097933 4.895939 2.814093 2.212825 2.792242 4.307994 3.181561 5.129650 4.600875 2.760674 1.105591 3.518719 6.518537 5.665664 7.293574 6.937822 2.548769 3.788420 3.084108 2.550463 0.000000 4.439475 3.750541 4.723033 3.249190 2.213746 2.787599 4.459791 4.272964 5.581788 5.489093 3.518036 1.106344 2.824131 6.882968 6.723983 7.889670 7.826438 2.729804 4.382766 3.797581 3.804542 1.801259 0.000000 4.529132 4.566339 5.740978 4.144201 2.187568 3.470318 5.512738 4.790259 6.578262 6.221875 2.789710 1.105000 2.759739 7.963730 7.360321 8.869639 8.613222 3.950160 3.798456 2.561694 3.152883 1.784558 1.786384 0.000000 5.883589 2.929139 4.324035 4.147763 2.203890 2.814896 4.809729 5.494191 6.241079 6.560759 3.519931 2.797122 1.104637 7.415798 7.944562 8.654965 8.888382 4.180744 3.814033 3.788761 4.386312 3.832796 2.622270 3.100691 0.000000 5.759563 2.647639 4.115309 4.287931 2.200165 2.766118 4.792664 5.426881 6.172185 6.461402 2.809795 3.515171 1.102574 7.321061 7.803009 8.520307 8.733780 4.752306 2.599484 3.155560 3.827653 4.378947 3.830426 3.785104 1.778891 0.000000 5.884060 3.927038 5.405626 4.842558 2.184415 3.479574 5.767835 5.846213 7.099757 7.124978 2.767890 2.790552 1.105655 8.382797 8.421055 9.500402 9.521939 5.028756 3.110223 2.537778 3.785985 3.789422 3.184265 2.544938 1.794866 1.797196 0.000000 5.792644 4.797187 3.321184 4.358778 6.751570 5.240741 2.961399 4.593772 2.180158 3.464304 7.305971 7.354033 7.562334 1.093771 3.972196 2.191114 3.467742 4.747598 7.191091 8.400146 7.040285 7.128580 7.251727 8.444658 7.501627 7.427357 8.624426 0.000000 2.962603 6.351371 5.707473 4.330220 6.521076 5.667562 4.505791 2.894506 3.469394 2.176833 6.319609 6.567613 7.994441 3.973044 1.094730 3.463554 2.194971 4.661802 6.601766 7.158164 5.380883 5.688291 6.970657 7.403186 8.386402 8.230941 8.673903 5.066763 0.000000 6.320261 6.886084 5.505556 5.833884 8.434917 7.020922 4.781185 5.384063 3.417840 3.899696 8.704400 8.869713 9.505224 2.174064 3.447092 1.095535 2.177147 6.188043 8.644755 9.773870 8.157042 8.368682 8.898886 9.932095 9.582364 9.438631 10.493610 2.519116 4.360929 0.000000 5.278324 7.490382 6.406166 5.834144 8.356722 7.193413 5.351695 4.777776 3.916055 3.420560 8.327340 8.571820 9.689284 3.456346 2.177743 2.179403 1.095042 6.166079 8.421634 9.286228 7.520849 7.817955 8.798549 9.525727 9.948146 9.772668 10.525432 4.361424 2.533298 2.494344 0.000000 1.1086900 0.3037063 0.2546486 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7769 LenP2D= 26137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.93D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.290002321596 -725.287257858843 0.002744462753 -725.471321950648 -0.184064091805 -725.524672776750 -0.053350826102 -725.580674515442 -0.056001738692 -725.582799456376 -0.002124940934 -725.583502597623 -0.000703141247 -725.583610644533 -0.000108046910 -725.583637351961 -0.000026707427 -725.583609485218 0.000027866743 -725.583609127284 0.000000357934 -725.583609877750 -0.000000750466 -725.583609970173 -0.000000092423 -725.583609978942 -0.000000008770 -725.583609979284 -0.000000000342 -725.583609979423 -0.000000000139 -725.583609979430 -0.000000000007 -725.583609979444 -0.000000000014 -725.583609979 18 7.228081715128e+02 -4.004943689869e+03 1.398136733728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18861803e+00 -7.19328326e-01 -9.66865885e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 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 -0.025574483 -0.080019784 0.002560720 -0.045906287 -0.000482173 0.007612144 0.039114717 0.021085904 0.011724346 -0.001315355 0.018719832 0.006212006 0.000219676 0.012070864 -0.000499118 0.003703872 -0.010739044 -0.011585468 -0.010126118 -0.021979957 -0.023964041 0.033235192 0.068293376 -0.003470230 -0.017879959 0.001216025 0.000687128 -0.009489042 0.005476994 -0.000673399 0.003751356 -0.008161290 0.005945344 0.000576361 -0.006462478 -0.002771971 -0.002433049 0.006072418 0.006219442 0.012834302 0.009446069 0.003123307 0.010152679 -0.012696917 -0.001133466 0.006109941 0.015864678 0.001827115 0.005053812 -0.016358034 -0.001515889 0.002236643 -0.001023352 0.005741808 0.000273536 0.004201533 0.004387176 -0.007015709 -0.002563484 -0.001817739 0.001783999 -0.001526364 -0.001159593 0.004134638 -0.002549463 -0.000384947 -0.000041458 0.006421384 -0.005233569 -0.005358211 -0.001963574 0.001664312 0.000461560 0.003656967 -0.005021049 0.001852855 0.000950457 0.002460225 -0.005244386 -0.006155192 -0.000875236 -0.000087569 0.002336220 0.000109022 -0.000750675 -0.002432656 -0.000313770 0.002638652 0.000555306 0.000094880 0.003088512 -0.001254265 0.000050511 0.080019784 0.015135183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.598375930937 -725.598386541212 -0.000010610275 -725.598386081226 0.000000459987 -725.598386656726 -0.000000575500 -725.598386686943 -0.000000030217 -725.598386694779 -0.000000007837 -725.598386695121 -0.000000000342 -725.598386695131 -0.000000000010 -725.598386695173 -0.000000000042 -725.598386695 9 7.220123598098e+02 -3.972782535815e+03 1.382563724426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -18.787588 -14.032814 -14.024319 -10.024330 -9.961423 -9.958252 -9.954709 -9.946394 -9.944578 -9.943054 -9.942012 -9.939762 -9.939193 -9.931501 -9.891446 -9.884696 -9.877742 -0.982621 -0.932662 -0.827388 -0.778181 -0.765537 -0.724882 -0.709009 -0.691200 -0.621777 -0.615440 -0.613513 -0.594379 -0.555075 -0.529474 -0.524232 -0.476449 -0.464874 -0.457442 -0.445019 -0.428909 -0.414970 -0.409975 -0.400027 -0.391270 -0.388042 -0.379104 -0.371839 -0.355756 -0.348696 -0.344846 -0.337144 -0.334334 -0.325959 -0.318625 -0.305297 -0.294581 -0.291194 -0.275852 -0.261650 -0.249877 -0.228513 -0.225481 -0.218552 -0.125001 -0.102571 -0.056826 -0.030365 -0.014064 0.049418 0.073860 0.084238 0.090851 0.102748 0.106912 0.109804 0.112423 0.120422 0.122535 0.127411 0.131942 0.144267 0.155739 0.162805 0.164253 0.177681 0.180128 0.189160 0.191307 0.196370 0.205551 0.211277 0.214689 0.221753 0.233043 0.241785 0.249455 0.254616 0.259707 0.271157 0.278375 0.281201 0.291572 0.295215 0.296303 0.304463 0.309615 0.316870 0.326261 0.333813 0.340648 0.343534 0.350235 0.352369 0.367680 0.370686 0.377538 0.382514 0.384171 0.397820 0.399493 0.414873 0.417510 0.428311 0.435729 0.448478 0.450741 0.465123 0.466503 0.483565 0.490719 0.511955 0.520417 0.533650 0.544540 0.549008 0.555977 0.578766 0.583396 0.594189 0.615524 0.631692 0.639822 0.643720 0.663147 0.678711 0.701871 0.732972 0.758979 0.767521 0.793868 0.811459 0.815547 0.841757 0.886214 0.893385 0.904119 0.917199 0.952343 0.965858 0.977136 0.981354 0.990828 1.005171 1.069892 1.080177 1.094632 1.103632 1.121608 1.144795 1.149273 1.155417 1.162032 1.188538 1.201482 1.220022 1.263179 1.288439 1.301121 1.339086 1.393698 1.426299 1.441642 1.496867 1.678943 22.278065 22.465073 22.489745 22.546855 22.564729 22.584681 22.604028 22.633340 22.645165 22.663846 22.675809 22.693672 22.713064 22.756520 31.493065 31.524271 41.525489 29.116556 22.047612 22.047074 15.955372 15.950514 15.953470 15.952736 15.951656 15.952431 15.956069 15.954443 15.956082 15.954652 15.959755 15.956233 15.956233 15.956308 2.654318 1.822873 1.552192 1.740433 1.551060 1.660392 1.708058 1.677106 1.339447 1.418659 1.640761 1.573557 1.566680 1.393619 1.548160 1.565829 1.196277 1.387669 1.298072 1.440065 1.261879 1.378856 1.707736 1.090514 1.450835 1.206790 1.338124 1.463903 1.424561 1.067743 1.205600 1.306467 1.439613 1.081275 1.341864 1.247378 1.300804 1.296829 1.287398 1.952177 1.874884 1.874076 2.094451 1.801324 1.594342 1.691929 1.744757 1.951861 2.016496 1.254820 1.458722 1.555222 1.583492 1.214035 1.279811 1.234687 1.275778 1.154764 1.376157 1.268152 1.363575 1.420664 1.052493 1.115839 1.301298 1.160177 1.297828 1.259894 1.471954 1.340277 1.380088 1.657191 1.433966 1.530656 1.339702 1.743034 1.626408 1.497427 1.647178 1.693473 1.416381 1.720201 1.266896 1.496059 1.483855 1.670462 1.533016 1.716506 1.698208 1.650075 1.821901 1.870855 2.175979 1.716002 1.611616 2.024519 1.774151 1.181440 2.284913 2.198959 1.784887 2.166677 2.280675 1.972215 2.117675 2.266619 1.919544 2.261947 1.735941 1.969167 1.778756 2.492732 2.972262 2.308801 2.492076 1.930096 2.229551 2.460827 2.999972 2.123602 1.859604 1.890375 1.980433 2.425190 2.618380 2.053496 2.535231 2.395644 2.364221 2.491555 2.352384 2.430817 2.305766 2.629731 2.835910 2.759782 2.887493 2.863860 2.943425 2.981693 3.045817 2.890368 2.957025 2.729050 2.884886 2.692822 2.638970 2.900071 2.727933 2.764341 2.667750 2.645189 2.800204 2.793477 2.860986 2.693461 2.883549 2.770624 3.301208 3.838769 2.914071 3.012178 3.988992 5.170532 57.414361 57.415279 57.412791 57.405063 57.409559 57.410424 57.398835 57.396147 57.396805 57.393187 57.402929 57.387919 57.385428 57.380846 80.077136 80.053715 105.842910 7.220123598098D+02 PT2103.600S Sun Dec 3 01:30:23 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N 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 -0.128565 -0.089309 -0.012994 -0.538880 0.235659 0.120740 -0.135975 -0.008226 0.388602 0.193086 -0.743029 -0.759243 -0.722906 -0.397466 -0.394840 -0.215097 -0.220654 0.307825 0.233946 0.223300 0.262159 0.249850 0.215174 0.228182 0.217462 0.245335 0.207853 0.276090 0.276902 0.242195 0.242824 0.00000 -9.95825 -9.95471 -9.94639 -9.94458 -9.94305 -9.94201 -9.93976 -9.93919 -9.93150 -9.89145 -9.88470 -9.87774 -0.98262 -0.93266 -0.82739 -0.77818 -0.76554 -0.72488 -0.70901 -0.69120 -0.62178 -0.61544 -0.61351 -0.59438 -0.55508 -0.52947 -0.52423 -0.47645 -0.46487 -0.45744 -0.44502 -0.42891 -0.41497 -0.40997 -0.40003 -0.39127 -0.38804 -0.37910 -0.37184 -0.35576 -0.34870 -0.34485 -0.33714 -0.33433 -0.32596 -0.31863 -0.30530 -0.29458 -0.29119 -0.27585 -0.26165 -0.24988 -0.22851 -0.22548 -0.21855 -0.12500 -0.10257 -0.05683 -0.03037 -0.01406 0.04942 0.07386 0.08424 0.09085 0.10275 0.10691 0.10980 0.11242 0.12042 0.12254 0.12741 0.13194 0.14427 0.15574 0.16280 0.16425 0.17768 0.18013 0.18916 0.19131 0.19637 0.20555 0.21128 0.21469 0.22175 0.23304 0.24179 0.24946 0.25462 0.25971 0.27116 0.27838 0.28120 0.29157 0.29521 0.29630 0.30446 0.30962 0.31687 0.32626 0.33381 0.34065 0.34353 0.35023 0.35237 0.36768 0.37069 0.37754 0.38251 0.38417 0.39782 0.39949 0.41487 0.41751 0.42831 0.43573 0.44848 0.45074 0.46512 0.46650 0.48356 0.49072 0.51196 0.52042 0.53365 0.54454 0.54901 0.55598 0.57877 0.58340 0.59419 0.61552 0.63169 0.63982 0.64372 0.66315 0.67871 0.70187 0.73297 0.75898 0.76752 0.79387 0.81146 0.81555 0.84176 0.88621 0.89339 0.90412 0.91720 0.95234 0.96586 0.97714 0.98135 0.99083 1.00517 1.06989 1.08018 1.09463 1.10363 1.12161 1.14480 1.14927 1.15542 1.16203 1.18854 1.20148 1.22002 1.26318 1.28844 1.30112 1.33909 1.39370 1.42630 1.44164 1.49687 1.67894 22.27807 22.46507 22.48974 22.54685 22.56473 22.58468 22.60403 22.63334 22.64516 22.66385 22.67581 22.69367 22.71306 22.75652 31.49307 31.52427 41.52549 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 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 -18.78759 -14.03281 -14.02432 -10.02433 -9.96142 -9.95825 -9.95471 -9.94639 -9.94458 -9.94305 -9.94201 -9.93976 -9.93919 -9.93150 -9.89145 -9.88470 -9.87774 -0.98262 -0.93266 -0.82739 -0.77818 -0.76554 -0.72488 -0.70901 -0.69120 -0.62178 -0.61544 -0.61351 -0.59438 -0.55508 -0.52947 -0.52423 -0.47645 -0.46487 -0.45744 -0.44502 -0.42891 -0.41497 -0.40997 -0.40003 -0.39127 -0.38804 -0.37910 -0.37184 -0.35576 -0.34870 -0.34485 -0.33714 -0.33433 -0.32596 -0.31863 -0.30530 -0.29458 -0.29119 -0.27585 -0.26165 -0.24988 -0.22851 -0.22548 -0.21855 -0.12500 -0.10257 -0.05683 -0.03037 -0.01406 0.04942 0.07386 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13255 0.85910 0.98025 0.86046 1.30495 1.08613 0.97135 0.40089 0.22085 0.34752 1.16020 0.82978 0.91907 0.85013 0.89711 0.97370 0.90651 0.13341 0.17677 0.26968 1.16020 0.82982 0.92274 0.82483 0.83179 1.03945 0.90205 0.03578 0.23137 0.25956 1.17421 0.81388 0.72201 0.67478 0.88410 0.87761 0.92150 0.05189 0.13572 0.23253 1.17437 0.81395 0.72636 0.51759 0.84554 0.86575 0.86140 0.04045 -0.00423 -0.03586 1.17457 0.81374 0.77801 0.41751 0.90973 0.84958 0.74451 -0.02980 0.01845 0.18453 1.17440 0.81370 0.76593 0.43021 0.91588 0.84435 0.80719 0.00183 0.20104 0.15601 1.17465 0.81365 0.78738 0.39648 0.90998 0.86256 0.67678 0.14255 0.09041 0.16047 1.17436 0.81380 0.75754 0.45430 0.92123 0.91498 0.76769 -0.10502 -0.27190 0.19375 1.17436 0.81372 0.75266 0.48593 0.90726 0.90808 0.79013 -0.05692 -0.20682 0.24888 1.17426 0.81424 0.72415 0.71863 0.93033 0.88375 0.88645 0.22465 0.17489 0.18022 1.17426 0.81424 0.72403 0.72101 0.92735 0.91109 0.86432 0.23329 0.22142 0.14741 1.17425 0.81426 0.72540 0.70719 0.87233 0.90116 0.93235 0.16821 0.15557 0.24967 1.17438 0.81404 0.75399 0.55501 0.90759 0.95578 0.75128 0.05015 0.20133 0.22191 1.17440 0.81399 0.75589 0.56508 0.91392 0.95945 0.73273 0.05308 0.19663 0.21240 1.17445 0.81412 0.76039 0.53225 0.94121 0.91777 0.72964 0.11131 -0.00612 0.23402 1.17443 0.81415 0.75757 0.53014 0.93639 0.91429 0.74835 0.10892 -0.00310 0.23627 0.49358 0.20025 0.51044 0.26221 0.50995 0.27282 0.50942 0.23572 0.51112 0.24912 0.51080 0.27410 0.51002 0.26689 0.51010 0.27337 0.50881 0.24847 0.51088 0.28863 0.51176 0.21407 0.51107 0.21131 0.51428 0.24617 0.51411 0.24475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N 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 -0.164056 -0.116357 -0.037602 -0.488243 0.194676 0.139179 -0.110541 -0.014926 0.379264 0.182717 -0.711594 -0.738427 -0.700401 -0.385454 -0.377570 -0.209048 -0.217406 0.306170 0.227351 0.217228 0.254851 0.239765 0.215106 0.223092 0.216532 0.242720 0.200496 0.274171 0.277621 0.239547 0.241138 0.00000 1.18037250e+00 -6.31830546e-01 -8.94447664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0002 -1.6060 -2.2735 4.0925 -77.9868 -112.1835 -101.7689 4.5480 2.4068 -4.7675 19.3263 -14.8704 -4.4559 4.5480 2.4068 -4.7675 101.9723 6.1379 -13.7844 41.0191 -10.2475 -4.1122 0.0985 -0.7616 -14.1838 8.7282 -3960.3417 -1160.0916 -345.1518 29.6010 96.3405 -5.1575 -98.0782 81.1352 -76.0566 -860.2054 -854.9909 -253.3446 -22.6305 36.9284 -8.3160 0 -725.5983867 8.579E-9 6.496E-5 14.3686384,-11.055812,-3.3128264,3.3813264,1.7894274,-3.5445017 C01 [X(C14H14N2O1)] 1.1803725 -0.6318305 -0.8944477 @ -0.000077166 -0.000319587 0.000004982 0.000083289 0.000069103 0.000039044 -0.000111948 0.000059099 -0.000005561 0.000034112 -0.000077899 0.000139314 0.000047011 0.000036264 0.000023221 -0.000029897 -0.000125811 -0.000074857 0.000076874 -0.000065451 -0.000023242 0.000001187 0.000397033 -0.000052078 -0.000079584 -0.000013978 0.000027015 0.000059592 0.000007363 -0.000011054 -0.000002533 -0.000015448 -0.000011653 0.000000281 -0.000030473 -0.000039007 -0.000059438 0.000068845 0.000026721 0.000046415 0.000007752 -0.000006939 -0.000009469 -0.000028248 -0.000013346 -0.000012114 0.000017911 0.000003034 0.000005476 -0.000010122 0.000003078 -0.000012922 0.000020782 -0.000041975 0.000002454 -0.000003570 0.000002960 0.000002372 0.000007809 -0.000006106 -0.000000155 0.000001917 0.000004204 0.000003742 0.000014583 0.000000101 -0.000001301 0.000008532 0.000004373 0.000004276 0.000010825 0.000005717 0.000005564 -0.000014140 0.000009700 0.000005466 -0.000009977 -0.000010192 0.000015509 -0.000005043 -0.000005760 0.000001969 -0.000005398 0.000009001 0.000004502 0.000005956 0.000004470 -0.000001119 -0.000002030 0.000001171 -0.000002444 -0.000006599 -0.000006335 212.16259999999988 AuxInfo=1/0/N:11,12,13,16,17,14,15,9,10,4,7,8,6,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:31O1N2N2CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s2s4s5;s3s4;s1s4;s7;s8s9;s5;s5;s5;s9;s10;s14;s15s16;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000223899 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:11,12,13,16,17,14,15,9,10,4,7,8,6,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:31O1N2N2CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s2s4s5;s3s4;s1s4;s7;s8s9;s5;s5;s5;s9;s10;s14;s15s16;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22783.inp" -scrdir="/scratch/" chk=000223899-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 000223899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 14 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 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 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 2 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 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| 0.000396 0.000081 0.014354 0.003715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.084737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.6080577554 198 464 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:11,12,13,16,17,14,15,9,10,4,7,8,6,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:31O1N2N2CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s2s4s5;s3s4;s1s4;s7;s8s9;s5;s5;s5;s9;s10;s14;s15s16;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.536242 0.000000 4.607958 1.494728 0.000000 2.526472 2.354972 2.378201 0.000000 3.824058 2.511912 3.778085 2.712256 0.000000 3.445556 1.337165 2.312360 1.522674 1.519188 0.000000 3.601862 2.260391 1.327026 1.510774 3.805885 2.313522 0.000000 1.253127 3.701028 3.505648 1.565029 3.668186 2.814979 2.394072 0.000000 3.619956 3.684523 2.558797 2.440349 5.030410 3.621694 1.466416 2.414314 0.000000 2.472099 4.305387 3.560706 2.434388 4.951736 3.807116 2.332274 1.498623 1.435509 0.000000 3.544583 3.411292 4.520788 3.386772 1.563252 2.483726 4.469050 3.758359 5.453602 5.099289 0.000000 3.797929 3.678816 4.736260 3.074064 1.555693 2.514059 4.438072 3.853012 5.508512 5.228715 2.538177 0.000000 5.363390 2.840178 4.321951 3.968470 1.549106 2.525891 4.753091 5.122374 6.129711 6.291115 2.545670 2.546813 0.000000 4.886386 4.737453 3.370807 3.822310 6.372836 4.914564 2.631755 3.744603 1.408841 2.468429 6.796090 6.883662 7.371555 0.000000 3.139203 5.690038 4.864576 3.811958 6.244188 5.185338 3.677567 2.615262 2.478473 1.409674 6.218598 6.424692 7.635262 2.878447 0.000000 5.233341 6.010814 4.710862 4.797479 7.409512 6.030661 3.850954 4.289271 2.423289 2.804290 7.659734 7.817428 8.538134 1.415416 2.462900 0.000000 4.529083 6.410739 5.321434 4.798883 7.360295 6.146783 4.258333 3.859624 2.821235 2.422918 7.418576 7.626999 8.656688 2.473578 1.413785 1.421306 0.000000 2.928238 2.995140 3.061433 1.112499 3.028403 2.135859 2.175572 2.134935 2.960542 2.930989 3.973588 2.861070 4.218638 4.243916 4.196608 5.178691 5.164740 0.000000 4.094667 3.282491 4.353032 3.767639 2.209338 2.743985 4.532554 4.156276 5.515669 5.308180 1.104458 3.509217 2.788222 6.759058 6.417848 7.650661 7.509141 4.553290 0.000000 4.289116 4.359955 5.567298 4.374074 2.191810 3.447760 5.534595 4.694482 6.523618 6.096554 1.105790 2.768431 2.775643 7.880837 7.160125 8.718935 8.411295 4.815389 1.791557 0.000000 2.583492 3.830122 4.651619 3.128071 2.219332 2.742474 4.305782 3.044237 5.035935 4.424502 1.104319 2.786678 3.518801 6.389081 5.404955 7.089264 6.677909 3.739649 1.797700 1.790276 0.000000 2.927643 4.097933 4.895939 2.814094 2.212825 2.792242 4.307995 3.181561 5.129650 4.600875 2.760673 1.105591 3.518719 6.518538 5.665664 7.293575 6.937822 2.548769 3.788420 3.084107 2.550463 0.000000 4.439474 3.750540 4.723033 3.249191 2.213745 2.787598 4.459791 4.272964 5.581787 5.489093 3.518036 1.106345 2.824131 6.882968 6.723983 7.889670 7.826437 2.729804 4.382766 3.797581 3.804543 1.801259 0.000000 4.529132 4.566339 5.740978 4.144201 2.187567 3.470317 5.512738 4.790258 6.578261 6.221875 2.789710 1.105000 2.759739 7.963730 7.360321 8.869638 8.613221 3.950160 3.798456 2.561694 3.152883 1.784557 1.786384 0.000000 5.883588 2.929139 4.324035 4.147762 2.203889 2.814895 4.809729 5.494191 6.241078 6.560759 3.519931 2.797122 1.104637 7.415798 7.944562 8.654965 8.888382 4.180744 3.814033 3.788761 4.386312 3.832797 2.622270 3.100691 0.000000 5.759563 2.647639 4.115309 4.287931 2.200165 2.766118 4.792664 5.426881 6.172185 6.461403 2.809795 3.515171 1.102574 7.321061 7.803009 8.520307 8.733779 4.752306 2.599484 3.155560 3.827653 4.378947 3.830426 3.785104 1.778892 0.000000 5.884060 3.927038 5.405625 4.842558 2.184415 3.479573 5.767835 5.846213 7.099756 7.124979 2.767890 2.790552 1.105654 8.382797 8.421055 9.500402 9.521938 5.028756 3.110223 2.537778 3.785985 3.789422 3.184265 2.544938 1.794866 1.797196 0.000000 5.792644 4.797187 3.321184 4.358777 6.751571 5.240741 2.961399 4.593772 2.180158 3.464303 7.305970 7.354034 7.562334 1.093771 3.972195 2.191115 3.467741 4.747598 7.191090 8.400145 7.040285 7.128580 7.251727 8.444657 7.501627 7.427357 8.624425 0.000000 2.962603 6.351370 5.707472 4.330220 6.521076 5.667562 4.505791 2.894506 3.469394 2.176833 6.319609 6.567613 7.994440 3.973043 1.094730 3.463553 2.194971 4.661802 6.601766 7.158164 5.380882 5.688291 6.970657 7.403185 8.386401 8.230941 8.673902 5.066762 0.000000 6.320261 6.886084 5.505556 5.833884 8.434917 7.020923 4.781185 5.384063 3.417841 3.899695 8.704400 8.869713 9.505224 2.174064 3.447091 1.095535 2.177147 6.188043 8.644755 9.773870 8.157042 8.368682 8.898886 9.932094 9.582364 9.438631 10.493609 2.519116 4.360929 0.000000 5.278324 7.490382 6.406165 5.834144 8.356722 7.193413 5.351695 4.777776 3.916055 3.420560 8.327340 8.571820 9.689283 3.456346 2.177743 2.179402 1.095042 6.166078 8.421634 9.286228 7.520849 7.817955 8.798549 9.525727 9.948146 9.772668 10.525432 4.361424 2.533298 2.494345 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:11,12,13,16,17,14,15,9,10,4,7,8,6,5,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:31O1N2N2CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s2s4s5;s3s4;s1s4;s7;s8s9;s5;s5;s5;s9;s10;s14;s15s16;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1086901 0.3037063 0.2546485 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= 8515 NPrTT= 43764 LenC2= 7769 LenP2D= 26137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.93D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.314548712697 -725.250945349963 0.063603362734 -725.441203821716 -0.190258471752 -725.536817674235 -0.095613852519 -725.589831460736 -0.053013786502 -725.596273784028 -0.006442323292 -725.598067147113 -0.001793363084 -725.598338878254 -0.000271731141 -725.598388567872 -0.000049689618 -725.598390522737 -0.000001954865 -725.598379542084 0.000010980653 -725.598379709388 -0.000000167305 -725.598379753499 -0.000000044110 -725.598379933789 -0.000000180290 -725.598379947141 -0.000000013351 -725.598379948376 -0.000000001236 -725.598379948502 -0.000000000126 -725.598379948523 -0.000000000021 -725.598379948496 0.000000000027 -725.598379948 19 7.220124994116e+02 -3.972782826127e+03 1.382563889012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023974. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 5.73D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 2.44D+02 2.34D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 6.77D-01 7.05D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 4.36D-04 1.74D-03. 63 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 6.21D-08 2.72D-05. 8 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 6.49D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.98D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.234 0.183 165.675 -1.160 -0.674 94.161 444.747 3.665 413.839 3.025 4.655 160.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2023.600S Sun Dec 3 01:39:22 2017 -18.78758 -14.03281 -14.02432 -10.02433 -9.96142 -9.95825 -9.95470 -9.94639 -9.94457 -9.94305 -9.94201 -9.93976 -9.93919 -9.93150 -9.89145 -9.88470 -9.87773 -0.98262 -0.93266 -0.82739 -0.77818 -0.76554 -0.72488 -0.70901 -0.69120 -0.62177 -0.61544 -0.61351 -0.59438 -0.55507 -0.52947 -0.52423 -0.47645 -0.46487 -0.45744 -0.44502 -0.42891 -0.41497 -0.40997 -0.40003 -0.39127 -0.38804 -0.37910 -0.37184 -0.35575 -0.34869 -0.34485 -0.33714 -0.33433 -0.32596 -0.31863 -0.30530 -0.29458 -0.29119 -0.27585 -0.26165 -0.24987 -0.22851 -0.22548 -0.21855 -0.12500 -0.10257 -0.05683 -0.03036 -0.01406 0.04943 0.07386 0.08425 0.09086 0.10276 0.10692 0.10981 0.11243 0.12042 0.12254 0.12742 0.13195 0.14426 0.15574 0.16281 0.16425 0.17769 0.18013 0.18918 0.19132 0.19637 0.20556 0.21129 0.21470 0.22176 0.23305 0.24182 0.24947 0.25466 0.25972 0.27116 0.27838 0.28122 0.29157 0.29522 0.29631 0.30447 0.30962 0.31687 0.32628 0.33382 0.34064 0.34356 0.35027 0.35238 0.36770 0.37069 0.37754 0.38253 0.38417 0.39784 0.39950 0.41487 0.41752 0.42834 0.43573 0.44848 0.45075 0.46513 0.46652 0.48358 0.49075 0.51197 0.52042 0.53366 0.54454 0.54902 0.55599 0.57879 0.58340 0.59420 0.61554 0.63170 0.63982 0.64374 0.66315 0.67871 0.70189 0.73298 0.75900 0.76752 0.79388 0.81144 0.81556 0.84176 0.88621 0.89339 0.90411 0.91720 0.95235 0.96586 0.97715 0.98135 0.99083 1.00521 1.06989 1.08018 1.09463 1.10365 1.12161 1.14480 1.14926 1.15542 1.16205 1.18854 1.20149 1.22001 1.26319 1.28844 1.30115 1.33909 1.39371 1.42630 1.44167 1.49689 1.67893 22.27807 22.46508 22.48975 22.54686 22.56473 22.58469 22.60403 22.63334 22.64517 22.66385 22.67581 22.69368 22.71307 22.75652 31.49306 31.52427 41.52549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N 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 -0.164081 -0.116426 -0.037606 -0.487905 0.194781 0.139197 -0.110501 -0.015038 0.379166 0.182757 -0.711901 -0.738267 -0.700365 -0.385417 -0.377618 -0.209077 -0.217398 0.306092 0.227386 0.217287 0.254908 0.239714 0.215085 0.223072 0.216527 0.242679 0.200483 0.274156 0.277615 0.239559 0.241134 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 O N N C C C C C C C C C C C C C C -0.164081 -0.116426 -0.037606 -0.181813 0.194781 0.139197 -0.110501 -0.015038 0.379166 0.182757 -0.012320 -0.060395 -0.040676 -0.111261 -0.100003 0.030482 0.023735 0.00000 1.20562548e+00 7.88554921e-01 7.19200855e-01 2.51234071e+02 1.82942270e-01 1.65674508e+02 -1.16006651e+00 -6.73763753e-01 9.41613730e+01 -8.6863 -2.7335 -0.0005 0.0000 0.0002 3.1841 35.4246 53.7723 106.5101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3823 53.7490 106.5075 116.0928 141.0329 171.8110 202.8792 223.8712 240.7118 267.2021 277.2250 289.5100 308.8553 333.3010 346.3547 401.2397 413.7482 435.8191 475.2685 507.9703 529.5086 542.8274 555.8993 608.3933 650.5627 677.4513 697.6950 761.7461 772.8065 787.5373 823.7006 826.4079 875.7883 892.2521 901.7733 924.4346 936.5773 956.5834 975.6756 1005.8579 1008.1057 1017.7073 1020.7933 1024.8627 1043.4373 1085.9566 1109.6333 1140.7534 1169.4106 1178.6621 1187.5611 1197.2634 1223.8453 1251.5953 1300.3209 1307.5904 1373.0813 1378.6945 1394.2121 1399.3415 1435.8565 1439.6850 1455.8887 1456.9553 1466.8618 1469.0968 1480.2657 1483.9949 1503.3236 1523.4960 1583.7260 1607.0493 1650.0434 2967.6163 2972.0140 2978.9781 2987.5748 3070.8072 3075.3999 3077.9874 3083.8698 3090.1612 3100.8361 3138.7801 3152.0679 3165.4646 3175.1824 3.1359 5.0943 4.3547 4.9823 7.4048 3.3015 1.0340 4.1309 3.5983 1.1293 1.7537 1.6509 3.6626 2.8913 2.8078 3.5776 3.6865 3.9287 4.8282 6.1840 8.0945 3.5819 3.2372 3.8730 7.9826 6.7288 7.0396 4.4063 1.3802 4.9293 4.7552 4.1428 5.3909 2.9911 1.7710 1.7955 1.5850 1.2284 1.4132 1.3993 2.4368 2.0014 1.6707 1.4734 2.4571 2.1783 2.4260 1.5823 1.3226 2.1785 1.7825 2.7149 3.0964 2.8948 4.8161 2.1319 1.1843 1.2002 4.6208 1.4340 2.7915 3.4367 1.0923 2.5612 1.0565 1.0523 1.0528 1.0573 1.1214 10.3431 6.7410 7.4180 11.8381 1.0798 1.0347 1.0344 1.0359 1.1007 1.1000 1.0999 1.0994 1.1013 1.0993 1.0864 1.0906 1.0959 1.0999 0.0023 0.0087 0.0291 0.0396 0.0868 0.0574 0.0251 0.1220 0.1228 0.0475 0.0794 0.0815 0.2059 0.1892 0.1985 0.3393 0.3718 0.4397 0.6426 0.9401 1.3372 0.6218 0.5894 0.8446 1.9905 1.8195 2.0190 1.5064 0.4857 1.8013 1.9009 1.6670 2.4362 1.4030 0.8485 0.9041 0.8192 0.6622 0.7926 0.8341 1.4591 1.2213 1.0257 0.9118 1.5762 1.5135 1.7600 1.2132 1.0656 1.7831 1.4811 2.2929 2.7325 2.6718 4.7979 2.1477 1.3155 1.3441 5.2921 1.6544 3.3909 4.1969 1.3641 3.2032 1.3393 1.3381 1.3592 1.3718 1.4933 14.1443 9.9617 11.2875 18.9900 5.6028 5.3848 5.4083 5.4479 6.1156 6.1297 6.1393 6.1603 6.1961 6.2276 6.3063 6.3845 6.4701 6.5332 0.0362 3.6352 3.1025 0.8334 2.5523 2.6042 0.0054 0.2512 3.2936 0.2635 0.6241 0.3085 3.3559 1.7157 1.9476 0.4289 0.1067 3.4755 8.7306 3.0454 0.7644 15.4590 0.4984 14.0260 3.1240 3.4463 1.4994 4.6415 72.9348 6.1985 4.4278 8.6978 44.5019 2.2873 1.4648 2.9661 2.3183 0.5948 3.9149 0.2721 1.8326 6.2901 0.3808 3.1155 19.2167 13.4524 22.6724 14.0123 11.2653 87.4533 4.1129 8.7386 8.7949 73.0563 15.2468 1.1843 21.4481 23.9374 6.2065 2.0574 25.3217 29.3526 1.7628 20.3896 3.1107 2.9575 8.8433 18.0913 37.8507 11.3100 1.6986 101.7781 175.4432 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