Gaussian 09 GINC-KIMIK2063 CBGUSER 000276977 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,6,7,9,4,5,8,12,3,2,1/E:(1,2)(3,4)(6,7)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s8;s6;s7;s1s9;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2227.inp" -scrdir="/scratch/" chk=000276977.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 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 35 3 8 18 4 5 13 6 14 15 7 16 17 10 19 20 11 21 22 9 23 24 12 25 26 27 28 29 30 31 32 33 34 1.4352 0.9767 1.4933 1.4943 1.025 1.5498 1.5455 1.1238 1.533 1.1067 1.1074 1.5347 1.1066 1.1065 1.5275 1.1075 1.1081 1.5268 1.11 1.1069 1.5359 1.1128 1.1121 1.5295 1.1083 1.1091 1.096 1.0958 1.096 1.0955 1.0958 1.0958 1.1068 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 3 3 8 2 2 2 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 10 10 19 5 5 5 11 11 21 2 2 2 9 9 23 8 8 8 12 12 25 6 6 6 27 27 28 7 7 7 30 30 31 1 1 1 9 9 33 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 35 8 18 18 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 10 19 20 19 20 20 11 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 110.6406 113.5336 110.3197 109.9767 114.6843 108.4337 106.86 110.8775 107.3063 108.4428 114.2623 109.2979 108.7888 109.509 109.4975 105.0805 111.8683 109.2162 110.4251 109.8101 109.6752 105.6564 111.6349 110.1264 109.9367 109.4643 109.5725 105.9446 111.7341 109.4035 109.9838 110.0654 109.9099 105.5593 108.599 108.1016 113.2301 109.9778 110.0456 106.8381 111.112 110.764 109.5978 109.4156 110.559 105.2382 111.1597 111.7233 111.6559 107.3688 107.3457 107.3485 111.7411 111.5932 111.052 107.4596 107.4397 107.3263 110.5791 102.3967 108.9073 112.5295 112.3348 109.6027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 35 35 35 8 8 8 18 18 18 3 3 3 18 18 18 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 33 34 4 5 13 4 5 13 9 23 24 9 23 24 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 25 26 12 25 26 12 25 26 1 33 34 1 33 34 1 33 34 58.9692 179.0734 -64.9259 -61.1357 174.3496 57.6407 62.8254 -61.6893 -178.3982 -175.5109 -56.2193 61.9412 60.3418 179.6335 -62.206 -58.9233 64.1657 178.3897 64.2905 -172.6205 -58.3964 -177.4487 -54.3597 59.8643 -67.0743 171.1482 55.3779 166.1799 44.4024 -71.3679 48.6109 -73.1666 171.0631 -179.2572 58.9303 -57.4387 57.7682 -64.0443 179.5867 -56.9564 -178.7689 64.862 -179.6537 58.2056 -57.306 -58.2182 179.6411 64.1295 57.4673 -64.6735 179.8149 -179.9511 -60.0312 60.2039 -57.7572 62.1626 -177.6023 58.0205 177.9404 -61.8245 60.0144 -60.3317 179.9628 -178.2256 61.4282 -58.2772 -62.3756 177.2783 57.5729 173.7354 -64.4294 51.2519 55.6264 177.4617 -66.857 -61.808 60.0273 175.7085 173.0885 59.2597 -65.0107 50.4709 -63.3579 172.3717 -64.9859 -178.8147 56.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 195 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34251 LenC2= 6481 LenP2D= 21140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.80D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00241 0.00278 0.00310 0.00339 0.00365 0.00387 0.00413 0.00435 0.00456 0.00968 0.01565 0.03226 0.03478 0.03518 0.03539 0.03563 0.03928 0.04157 0.04521 0.04716 0.04741 0.04779 0.04831 0.04848 0.05105 0.05410 0.05478 0.05491 0.05541 0.05567 0.05801 0.06129 0.08323 0.08337 0.08399 0.08457 0.08774 0.08916 0.11828 0.12009 0.12138 0.12200 0.12266 0.12313 0.12501 0.12611 0.13989 0.15743 0.15998 0.16000 0.16006 0.16017 0.16055 0.16582 0.17343 0.18756 0.21682 0.21882 0.21901 0.21969 0.22034 0.22586 0.22654 0.23745 0.27772 0.28387 0.28459 0.29064 0.29184 0.29444 0.29648 0.30032 0.31232 0.31413 0.32309 0.32402 0.32493 0.32671 0.32742 0.32818 0.32858 0.32881 0.32911 0.32942 0.32959 0.32992 0.33115 0.33248 0.33498 0.34138 0.34140 0.34152 0.34168 0.34182 0.35055 0.41925 0.44609 0.52447 RFO step: Lambda=-4.39217323D-08. 1 2 0.00088951 0.00000055 0.00000081 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.78338 1.87219 2.81071 2.78922 1.94709 2.95380 2.92951 2.10132 2.92243 2.09769 2.09736 2.91895 2.09624 2.09938 2.91835 2.09774 2.09346 2.91667 2.09064 2.09707 2.91650 2.09640 2.11557 2.90812 2.09497 2.09519 2.08943 2.09100 2.09080 2.09189 2.09149 2.08959 2.08554 2.10239 1.89544 2.04216 1.94586 1.95095 2.00289 1.90103 1.85126 1.96065 1.86406 1.87627 2.01003 1.90203 1.89297 1.89538 1.90579 1.85115 1.97692 1.90017 1.90994 1.91333 1.90495 1.85454 1.96314 1.91082 1.91820 1.90381 1.90742 1.85739 1.97157 1.89130 1.90131 1.92744 1.91139 1.85711 1.93122 1.87765 1.98604 1.91241 1.89842 1.85573 1.96654 1.91923 1.89102 1.89295 1.92453 1.86708 1.94684 1.93674 1.93677 1.88211 1.88148 1.87713 1.94214 1.93762 1.94434 1.87712 1.88015 1.87949 1.96490 1.81633 1.93213 1.93553 1.92315 1.88802 1.01098 3.10823 -1.15025 -1.07528 2.99298 0.97815 1.20081 -1.01411 -3.02894 -2.98004 -0.89145 1.15954 1.02942 3.11802 -1.11418 -1.07607 1.05829 3.06614 1.10798 -3.04084 -1.03300 -3.12223 -0.98787 1.01998 -1.17343 2.97637 0.95629 2.87092 0.73753 -1.28255 0.82521 -1.30818 2.95493 3.07446 0.95488 -1.07933 0.93653 -1.18305 3.06593 -1.07462 3.08899 1.05478 3.07168 0.93024 -1.08337 -1.08547 3.05628 1.04266 0.93917 -1.20227 3.06730 -3.13841 -1.03942 1.04657 -1.01484 1.08415 -3.11305 1.00927 3.10826 -1.08893 1.03007 -1.06005 3.12856 -3.13195 1.06111 -1.03347 -1.09238 3.10069 1.00610 3.12507 -1.04418 0.99086 1.05749 -3.11175 -1.07672 -0.96438 1.14956 -3.09859 3.09880 1.07176 -1.01819 0.96994 -1.05710 3.13614 -1.06916 -3.09620 1.09704 -0.00008 0.00003 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 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 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00008 0.00010 0.00002 0.00001 0.00005 -0.00002 0.00002 0.00001 0.00001 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-0.00062 -0.00058 0.00037 0.00037 0.00039 0.00030 0.00029 0.00031 0.00036 0.00036 0.00038 0.00052 0.00048 0.00053 0.00043 0.00039 0.00045 0.00039 0.00035 0.00041 0.00006 0.00006 0.00007 0.00008 0.00008 0.00010 0.00004 0.00004 0.00006 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00039 -0.00038 -0.00044 -0.00037 -0.00035 -0.00042 -0.00043 -0.00042 -0.00048 -0.00031 -0.00030 -0.00026 -0.00033 -0.00032 -0.00028 -0.00028 -0.00027 -0.00023 -0.00018 0.00005 -0.00013 0.00002 0.00003 -0.00001 -0.00006 0.00003 -0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00008 -0.00003 0.00009 -0.00011 -0.00008 -0.00001 0.00016 -0.00016 0.00000 0.00013 -0.00003 -0.00005 0.00000 0.00003 0.00002 0.00004 0.00009 -0.00008 -0.00004 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 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-0.00007 -0.00007 0.00025 0.00029 0.00024 0.00010 0.00013 0.00008 0.00011 0.00014 0.00009 -0.00125 -0.00113 -0.00107 -0.00105 -0.00094 -0.00087 -0.00101 -0.00089 -0.00083 -0.00034 -0.00036 -0.00030 -0.00035 -0.00036 -0.00030 -0.00036 -0.00037 -0.00031 0.00053 0.00043 0.00053 0.00039 0.00029 0.00039 0.00038 0.00028 0.00038 -0.00033 -0.00031 -0.00034 -0.00031 -0.00030 -0.00032 -0.00035 -0.00034 -0.00036 0.00004 0.00005 0.00006 0.00016 0.00017 0.00018 0.00003 0.00004 0.00004 -0.00040 -0.00032 -0.00035 -0.00031 -0.00023 -0.00026 -0.00043 -0.00036 -0.00039 -0.00019 -0.00018 -0.00006 -0.00026 -0.00024 -0.00013 -0.00022 -0.00021 -0.00009 2.78318 1.87220 2.81067 2.78935 1.94714 2.95380 2.92950 2.10134 2.92239 2.09770 2.09736 2.91893 2.09623 2.09940 2.91832 2.09776 2.09346 2.91665 2.09062 2.09709 2.91644 2.09638 2.11554 2.90815 2.09500 2.09520 2.08943 2.09100 2.09081 2.09190 2.09149 2.08960 2.08553 2.10244 1.89542 2.04206 1.94587 1.95074 2.00281 1.90105 1.85142 1.96050 1.86405 1.87634 2.01007 1.90200 1.89293 1.89541 1.90580 1.85114 1.97708 1.90003 1.90995 1.91324 1.90501 1.85456 1.96315 1.91082 1.91820 1.90381 1.90745 1.85734 1.97153 1.89138 1.90134 1.92749 1.91139 1.85697 1.93116 1.87759 1.98600 1.91244 1.89850 1.85578 1.96657 1.91924 1.89100 1.89299 1.92449 1.86706 1.94689 1.93675 1.93679 1.88209 1.88145 1.87709 1.94217 1.93762 1.94436 1.87710 1.88013 1.87947 1.96498 1.81631 1.93220 1.93547 1.92312 1.88797 1.00988 3.10709 -1.15142 -1.07557 2.99293 0.97792 1.20013 -1.01456 -3.02957 -2.98039 -0.89182 1.15917 1.02938 3.11795 -1.11425 -1.07581 1.05858 3.06638 1.10808 -3.04071 -1.03291 -3.12212 -0.98773 1.02007 -1.17468 2.97524 0.95523 2.86986 0.73660 -1.28342 0.82420 -1.30907 2.95410 3.07411 0.95452 -1.07963 0.93618 -1.18341 3.06563 -1.07498 3.08862 1.05447 3.07221 0.93067 -1.08284 -1.08508 3.05657 1.04305 0.93955 -1.20199 3.06768 -3.13874 -1.03974 1.04623 -1.01516 1.08385 -3.11337 1.00892 3.10792 -1.08930 1.03012 -1.05999 3.12862 -3.13179 1.06129 -1.03329 -1.09235 3.10072 1.00615 3.12467 -1.04450 0.99050 1.05718 -3.11198 -1.07698 -0.96482 1.14920 -3.09898 3.09861 1.07158 -1.01825 0.96969 -1.05734 3.13602 -1.06938 -3.09641 1.09695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000010 0.003479 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.693397e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 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 35 3 8 18 4 5 13 6 14 15 7 16 17 10 19 20 11 21 22 9 23 24 12 25 26 27 28 29 30 31 32 33 34 1.4729 0.9907 1.4874 1.476 1.0304 1.5631 1.5502 1.112 1.5465 1.11 1.1099 1.5446 1.1093 1.1109 1.5443 1.1101 1.1078 1.5434 1.1063 1.1097 1.5433 1.1094 1.1195 1.5389 1.1086 1.1087 1.1057 1.1065 1.1064 1.107 1.1068 1.1058 1.1036 1.1125 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 3 3 8 2 2 2 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 10 10 19 5 5 5 11 11 21 2 2 2 9 9 23 8 8 8 12 12 25 6 6 6 27 27 28 7 7 7 30 30 31 1 1 1 9 9 33 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 35 8 18 18 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 10 19 20 19 20 20 11 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 108.6006 117.0073 111.4897 111.7812 114.7572 108.9209 106.0693 112.3367 106.8025 107.5022 115.1665 108.9786 108.4592 108.5972 109.1938 106.063 113.269 108.8718 109.4315 109.6256 109.1457 106.2576 112.4798 109.4819 109.9047 109.0801 109.287 106.4209 112.9626 108.3633 108.937 110.4345 109.5145 106.4046 110.6508 107.5812 113.7915 109.5728 108.7716 106.3256 112.6744 109.9638 108.3472 108.4581 110.2675 106.9759 111.5456 110.967 110.9686 107.837 107.8007 107.5514 111.2764 111.0172 111.4023 107.5512 107.7247 107.6869 112.5803 104.0683 110.7029 110.8979 110.1883 108.1754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 35 35 35 8 8 8 18 18 18 3 3 3 18 18 18 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 8 8 8 25 25 25 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 9 33 34 4 5 13 4 5 13 9 23 24 9 23 24 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 25 26 12 25 26 12 25 26 1 33 34 1 33 34 1 33 57.9248 178.0886 -65.9046 -61.6091 171.4854 56.0439 68.8016 -58.104 -173.5454 -170.7439 -51.0761 66.4368 58.9816 178.6493 -63.8378 -61.654 60.6358 175.677 63.4827 -174.2275 -59.1863 -178.8905 -56.6007 58.4404 -67.2327 170.5334 54.7915 164.4913 42.2575 -73.4844 47.2808 -74.9531 169.3051 176.1533 54.7108 -61.8408 53.659 -67.7835 175.6649 -61.5712 176.9863 60.4347 175.9944 53.2989 -62.0728 -62.1926 175.1119 59.7402 53.8107 -68.8847 175.7436 -179.8177 -59.5544 59.9641 -58.1462 62.117 -178.3645 57.8271 178.0903 -62.3912 59.0189 -60.7362 179.2531 -179.4477 60.7972 -59.2135 -62.5888 177.6562 57.6455 179.0532 -59.8269 56.7719 60.5898 -178.2903 -61.6915 -55.255 65.8649 -177.5364 177.5481 61.4073 -58.3377 55.5736 -60.5672 179.6877 -61.2584 -177.3991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,6,7,9,4,5,8,12,3,2,1/E:(1,2)(3,4)(6,7)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s8;s6;s7;s1s9;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898541 0.000000 6.229288 1.493318 0.000000 6.763290 2.562178 1.549766 0.000000 7.346932 2.465364 1.545471 2.548992 0.000000 7.019836 3.113727 2.589274 1.532996 3.121354 0.000000 7.514691 3.027914 2.551644 3.905976 1.534749 4.603666 0.000000 3.791358 1.494314 2.498995 3.080498 3.830670 3.724045 4.353749 0.000000 2.437726 2.460903 3.824400 4.506016 4.912583 4.860879 5.185907 1.535914 0.000000 7.929993 4.530864 3.936222 2.531840 4.500317 1.527546 6.018456 4.857203 5.990905 0.000000 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2.183443 4.681845 5.896538 4.512243 2.841321 7.216385 2.584858 3.705786 2.459068 0.000000 7.476954 2.673510 2.187076 2.940455 1.110943 2.968880 2.178467 4.117665 5.017937 4.441024 2.768679 6.476320 3.080145 3.936067 3.327894 1.776150 0.000000 5.116051 1.030356 2.096834 2.880475 2.681232 2.951574 3.410606 2.090172 2.711009 4.379395 4.541028 4.153207 2.969345 3.276758 3.867464 3.651570 2.436963 0.000000 6.457488 2.820863 2.837189 2.183791 3.500288 1.110075 4.862222 3.352681 4.317489 2.176694 5.839001 5.363340 3.829864 2.554525 3.096833 3.919269 3.110847 2.345702 0.000000 7.992918 3.563917 2.897425 2.187556 2.868155 1.107813 4.377357 4.531777 5.661554 2.177698 5.045817 6.855699 3.881377 3.092748 2.518652 2.841913 2.421083 3.211931 1.776175 0.000000 6.665030 2.673201 2.760671 4.277565 2.164853 4.953183 1.106319 3.880740 4.401184 6.470183 2.190536 5.825485 2.908934 4.924078 4.705807 3.084471 2.550770 2.990518 4.889698 4.778070 0.000000 7.798892 3.514706 2.840067 4.172311 2.174848 5.189499 1.109722 4.592461 5.491260 6.553591 2.181276 6.760626 2.509600 4.832185 4.189651 2.504894 3.090202 4.101993 5.480880 5.007588 1.774508 0.000000 4.194907 2.097247 2.701145 3.384921 4.077339 4.423326 4.427596 1.109367 2.181685 5.446951 5.950925 2.818224 2.417740 2.954681 4.157448 4.808759 4.611461 2.977934 4.170358 5.135285 4.007091 4.373325 0.000000 4.131925 2.182898 2.914767 2.939462 4.340082 3.430939 5.155122 1.119510 2.178808 4.243819 6.572801 2.767386 3.217862 2.368447 3.948449 5.034796 4.528809 2.536995 2.922610 4.328045 4.802699 5.392264 1.783874 0.000000 2.714346 2.740794 4.188434 4.820614 5.085492 4.913607 5.447908 2.186152 1.108609 5.993369 6.623799 2.162768 4.657657 4.671700 5.897276 6.087833 4.935106 2.532382 4.020435 5.462986 4.666175 5.960149 3.100933 2.552266 0.000000 2.786362 2.691493 4.051111 5.099457 4.889799 5.654308 4.802596 2.165278 1.108724 6.890738 6.053070 2.186230 4.144117 4.975355 6.033078 5.922494 5.046099 3.004837 5.007746 6.136117 3.889551 5.083443 2.506470 3.087725 1.782141 0.000000 8.606787 5.240393 4.819713 3.535380 5.277984 2.204906 6.803188 5.637724 6.682245 1.105676 7.567327 7.492291 5.669722 3.776834 3.833654 5.206507 4.892931 4.854316 2.523998 2.524082 7.096663 7.337422 6.291936 4.938999 6.373847 7.468958 0.000000 7.720213 4.705116 4.280382 2.832333 5.206792 2.198233 6.673650 4.718412 5.896939 1.106507 7.733748 6.471561 4.885405 2.556773 3.197499 5.202965 5.149152 4.623686 2.541409 3.104675 6.900015 6.995274 5.180840 3.854616 5.831960 6.764791 1.787843 0.000000 9.051162 5.188781 4.321989 2.835533 4.804435 2.198175 6.329314 5.623056 6.947941 1.106403 7.153072 7.760353 4.926834 3.096486 2.637780 4.445559 4.764604 5.122334 3.104704 2.545167 6.823121 6.630619 5.989441 5.010565 6.912693 7.643675 1.787346 1.785177 0.000000 9.693675 5.075655 4.306561 5.266376 2.840315 5.734023 2.201716 6.457201 7.305505 7.025310 1.106983 8.743779 4.491576 6.243794 5.097582 2.658484 3.105742 5.205970 6.138585 5.061011 3.116537 2.554936 6.541110 7.112049 7.457008 6.954093 7.556412 7.789310 6.969415 0.000000 8.804583 4.541974 4.269658 5.372407 2.849627 5.546758 2.198277 5.979089 6.526833 6.975756 1.106767 8.043830 4.737503 6.335530 5.554061 3.232898 2.589922 4.393616 5.639245 4.862006 2.551506 3.108369 6.307742 6.687931 6.471594 6.130804 7.351749 7.730294 7.182768 1.785851 0.000000 9.104386 5.114344 4.780439 6.086061 3.537099 6.650946 2.202379 6.397907 6.927581 8.092319 1.105763 8.346647 4.843504 6.931889 6.152182 3.844997 3.796552 5.286897 6.812286 6.124018 2.546738 2.524450 6.442269 7.262309 7.119412 6.329807 8.639425 8.738158 8.212470 1.787019 1.786414 0.000000 2.043937 4.201510 5.316936 5.524989 6.640906 5.856183 7.135911 2.841477 2.190400 6.492161 8.527178 1.103620 5.457244 4.863643 6.517118 7.472317 6.749461 4.396459 5.115792 6.734593 6.483166 7.351390 3.207792 2.585884 2.513557 3.107100 6.996742 5.906865 7.360750 9.246825 8.578026 9.028982 0.000000 2.136771 4.167776 5.201752 5.757427 6.492792 6.485671 6.659620 2.810077 2.188080 7.319983 8.100317 1.112538 5.010908 5.135472 6.625541 7.335726 6.837546 4.690986 5.922973 7.291628 5.955411 6.657584 2.606259 3.095282 3.092345 2.550099 8.003005 6.815522 8.039848 8.852037 8.337212 8.429975 1.794909 0.000000 0.990721 5.073138 6.442061 7.247989 7.400227 7.674870 7.323260 4.119675 2.673434 8.681368 8.523627 2.020365 6.482074 6.875351 8.231249 8.419473 7.488359 5.243441 6.877810 8.295986 6.368582 7.552604 4.348302 4.607283 2.967188 2.537266 9.161394 8.330013 9.541719 9.462814 8.541056 8.706237 2.875571 2.434936 0.000000 0.7967703 0.3910362 0.2778737 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= 161 161 161 161 161 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34251 LenC2= 6454 LenP2D= 21010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.97D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -523.737252442729 -523.842013807581 -0.104761364852 -524.087906280300 -0.245892472719 -524.091697370375 -0.003791090076 -524.095387152850 -0.003689782475 -524.095417265744 -0.000030112894 -524.095421011251 -0.000003745507 -524.095620994254 -0.000199983004 -524.095621123258 -0.000000129004 -524.095621252364 -0.000000129106 -524.095621281608 -0.000000029244 -524.095621282449 -0.000000000840 -524.095621282510 -0.000000000061 -524.095621282520 -0.000000000010 -524.095621283 14 5.216025295442e+02 -2.701783330105e+03 9.146847981266e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 402653184 MDV= 306479314 LenX= 306479314 LenY= 306451317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.10039029e-01 4.07350886e-02 2.11375136e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024764801 0.002440362 -0.013240435 -0.003914789 0.004530385 0.017297495 0.003431030 -0.002740006 0.000869129 -0.001996928 -0.000955746 0.005271248 -0.002886750 -0.002235292 0.005893690 0.001712828 -0.001588514 -0.002192296 -0.003645427 -0.002828389 -0.002962676 0.008388747 -0.010405459 -0.007015771 0.002145167 0.002930436 0.005388410 0.000045380 0.003737105 -0.003978670 0.001379363 -0.005255900 0.000252482 -0.000020995 0.004886971 -0.002069711 0.000392280 0.001142376 -0.007782178 -0.002063509 0.001870238 -0.000084882 0.002022027 -0.000280288 -0.000077131 0.001218502 0.000250549 0.001755970 -0.001524589 -0.000355618 -0.002211512 0.000690203 0.001020445 -0.006176409 -0.001712343 0.000041548 -0.000346735 0.000159661 0.000741731 0.000460729 0.001136421 0.002673695 0.000828844 0.000777257 0.001200122 0.001887441 0.000971856 0.000391716 -0.002715834 -0.001981849 0.002210548 -0.000200284 -0.001512237 0.003112825 0.001127333 0.000788637 -0.000059361 0.003404013 0.000220316 0.003839233 -0.005646555 -0.005624253 0.001480837 0.003849504 0.005656126 0.000546936 0.003580166 0.005913097 0.003317813 0.003181637 -0.000420639 0.001920628 -0.006843170 0.001081147 -0.006912623 0.000358602 0.006015846 -0.000859034 0.003393537 0.006111848 0.001257374 0.006646123 0.001811369 -0.011067641 -0.001902102 0.024764801 0.004753519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -524.100947762373 -524.100957127210 -0.000009364837 -524.100957040203 0.000000087008 -524.100957168908 -0.000000128705 -524.100957169522 -0.000000000614 -524.100957169613 -0.000000000091 -524.100957169616 -0.000000000003 -524.100957170 7 5.212557725407e+02 -2.686566623023e+03 9.072743292962e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 402653184 MDV= 306479314 LenX= 306479314 LenY= 306451317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753185 -13.973555 -9.939532 -9.920441 -9.919713 -9.893305 -9.890661 -9.884752 -9.884290 -9.881535 -9.879220 -9.875143 -0.918451 -0.819105 -0.721785 -0.697347 -0.687834 -0.645734 -0.602654 -0.588301 -0.547566 -0.536602 -0.516210 -0.499213 -0.445996 -0.431538 -0.418742 -0.406181 -0.394095 -0.384781 -0.382463 -0.365988 -0.360171 -0.354630 -0.342551 -0.330963 -0.324576 -0.316640 -0.311223 -0.302324 -0.297801 -0.288668 -0.281011 -0.273904 -0.269986 -0.267889 -0.263239 -0.212887 -0.162968 0.042665 0.061470 0.081603 0.087217 0.094170 0.103093 0.105583 0.115779 0.118980 0.128808 0.135677 0.139798 0.144540 0.153056 0.157844 0.161710 0.171501 0.173615 0.177863 0.180959 0.185565 0.189870 0.192515 0.199548 0.202319 0.205892 0.215449 0.220412 0.228158 0.232229 0.235037 0.246678 0.252919 0.262183 0.276109 0.278950 0.282309 0.292283 0.296662 0.308930 0.312194 0.316223 0.328804 0.338379 0.344644 0.346435 0.364936 0.370362 0.390984 0.395286 0.401802 0.418371 0.428854 0.445893 0.459846 0.469138 0.487349 0.492971 0.502141 0.522190 0.560776 0.596936 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-0.00899 -0.02681 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85948 0.94880 0.90517 1.15982 1.00804 1.26250 0.44535 0.22898 0.48771 1.15934 0.83099 0.82966 0.77530 0.89461 1.22663 0.92583 0.08516 0.47777 0.10311 1.17440 0.81407 0.72874 0.58467 0.81273 0.87309 0.88550 0.01037 0.03977 0.12990 1.17432 0.81418 0.72271 0.63901 0.91333 0.86676 0.87041 0.19825 0.05877 0.13832 1.17431 0.81416 0.72498 0.63115 0.87861 0.87335 0.90103 0.14867 0.08544 0.19953 1.17429 0.81431 0.72385 0.60503 0.91646 0.85763 0.87926 0.20112 0.05838 0.13759 1.17429 0.81426 0.72340 0.60844 0.89696 0.85679 0.90043 0.12296 0.09314 0.16236 1.17433 0.81430 0.73009 0.62072 0.81021 0.91499 0.90269 0.02339 0.19187 0.17049 1.17430 0.81419 0.72646 0.61231 0.85846 0.90512 0.89926 0.06096 0.18794 0.17270 1.17426 0.81436 0.72458 0.68967 0.91666 0.86661 0.91536 0.22884 0.13531 0.22570 1.17427 0.81436 0.72477 0.68513 0.88651 0.90910 0.90275 0.17648 0.21589 0.21069 1.17443 0.81426 0.74283 0.60279 0.79330 0.90526 0.87655 0.07112 0.19247 0.13680 0.51794 0.27924 0.51505 0.28755 0.51272 0.29396 0.51375 0.29401 0.51371 0.29573 0.50608 0.25552 0.51440 0.30062 0.51582 0.26599 0.51127 0.25818 0.51436 0.30009 0.51559 0.27999 0.51387 0.30904 0.51126 0.28272 0.51093 0.28306 0.51127 0.27289 0.51084 0.28073 0.51074 0.27877 0.51124 0.28295 0.51101 0.28103 0.51140 0.27322 0.51681 0.27152 0.51486 0.30472 0.49109 0.17836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.438241 -0.308401 -0.053244 -0.396064 -0.431230 -0.367917 -0.353041 -0.353085 -0.411698 -0.691361 -0.699960 -0.309804 0.202813 0.197402 0.193313 0.192240 0.190562 0.238402 0.184980 0.218183 0.230555 0.185541 0.204423 0.177086 0.206012 0.206016 0.215841 0.208432 0.210483 0.205803 0.207962 0.215372 0.211663 0.180414 0.330548 0.00000 6.87647279e-01 5.13865519e-02 2.86116704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7478 0.1306 0.7272 1.8976 -94.3092 -75.7788 -76.8240 3.9289 -3.7721 -0.6863 -12.0052 6.5252 5.4800 3.9289 -3.7721 -0.6863 106.9602 -30.8521 0.1201 -28.9247 -12.6864 25.3979 -1.0666 -5.3649 -1.3669 -0.5421 -4108.3366 -1796.4944 -254.1701 -6.4542 -68.0100 -2.8823 -17.5364 18.5632 -23.2452 -750.2685 -609.6944 -343.6956 -7.5604 19.8576 -17.7802 0 -524.1009572 7.246E-9 1.694E-5 -8.9256067,4.851341,4.0742657,2.9210239,-2.80445,-0.5102808 C01 [X(C10H23N1O1)] 0.6876473 0.0513866 0.2861167 @ 0.000018425 0.000076182 0.000049388 0.000034873 -0.000018955 -0.000003534 0.000001659 -0.000012459 0.000028823 0.000003353 -0.000002506 -0.000006567 -0.000017257 -0.000002225 -0.000010241 0.000006658 -0.000002121 0.000006595 0.000002249 -0.000001086 -0.000027514 -0.000040029 0.000019680 0.000013314 0.000039625 -0.000009290 -0.000015991 -0.000003217 0.000000169 -0.000000031 0.000004463 0.000004824 -0.000001568 -0.000062536 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AuxInfo=1/0/N:10,11,6,7,9,4,5,8,12,3,2,1/E:(1,2)(3,4)(6,7)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s8;s6;s7;s1s9;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000276977 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,6,7,9,4,5,8,12,3,2,1/E:(1,2)(3,4)(6,7)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s8;s6;s7;s1s9;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-486.inp" -scrdir="/scratch/" chk=000276977-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000070 0.120936 0.029307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.113826e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.9355498230 166 380 166 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,6,7,9,4,5,8,12,3,2,1/E:(1,2)(3,4)(6,7)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s8;s6;s7;s1s9;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988846 0.000000 6.336035 1.487366 0.000000 6.941725 2.569569 1.563084 0.000000 7.419851 2.472006 1.550231 2.586170 0.000000 7.284704 3.173994 2.625020 1.546480 3.180966 0.000000 7.545850 3.071155 2.584775 3.955362 1.544641 4.683814 0.000000 3.877406 1.475994 2.526785 3.142844 3.843365 3.829433 4.372254 0.000000 2.505670 2.483389 3.858274 4.600486 4.922052 5.036801 5.173316 1.543344 0.000000 8.157718 4.569523 3.989417 2.569610 4.614559 1.544327 6.141439 4.924318 6.130019 0.000000 8.808733 4.436818 3.962174 5.152685 2.574545 5.623361 1.543433 5.814545 6.492686 7.042539 0.000000 1.472903 3.860840 5.082788 5.598775 6.310012 6.078557 6.578470 2.565404 1.538910 6.931675 7.953087 0.000000 6.437724 2.089099 1.111970 2.164391 2.162530 3.540371 2.705684 2.716545 4.073961 4.732196 4.187271 5.132052 0.000000 6.472637 2.832439 2.191803 1.110049 3.531222 2.172268 4.745538 2.842064 4.332429 2.751146 6.069752 5.061584 2.459114 0.000000 7.953681 3.493804 2.184868 1.109876 2.808241 2.179910 4.142504 4.113843 5.611328 2.823135 5.209402 6.577288 2.463299 1.773645 0.000000 8.399358 3.422477 2.178568 2.685346 1.109282 3.295425 2.183443 4.681845 5.896538 4.512243 2.841322 7.216384 2.584858 3.705786 2.459067 0.000000 7.476953 2.673509 2.187076 2.940455 1.110943 2.968880 2.178467 4.117665 5.017937 4.441024 2.768679 6.476320 3.080145 3.936068 3.327894 1.776150 0.000000 5.116052 1.030356 2.096834 2.880475 2.681232 2.951574 3.410606 2.090173 2.711010 4.379395 4.541027 4.153207 2.969345 3.276758 3.867464 3.651569 2.436963 0.000000 6.457488 2.820863 2.837189 2.183792 3.500288 1.110075 4.862222 3.352681 4.317489 2.176694 5.839001 5.363339 3.829864 2.554525 3.096833 3.919268 3.110847 2.345701 0.000000 7.992918 3.563918 2.897425 2.187556 2.868155 1.107813 4.377357 4.531778 5.661555 2.177698 5.045818 6.855699 3.881378 3.092748 2.518652 2.841913 2.421083 3.211931 1.776176 0.000000 6.665030 2.673201 2.760671 4.277566 2.164853 4.953183 1.106319 3.880740 4.401185 6.470183 2.190536 5.825485 2.908934 4.924078 4.705807 3.084471 2.550770 2.990517 4.889698 4.778070 0.000000 7.798892 3.514706 2.840066 4.172311 2.174847 5.189498 1.109722 4.592461 5.491260 6.553591 2.181276 6.760626 2.509600 4.832185 4.189650 2.504894 3.090201 4.101993 5.480880 5.007587 1.774508 0.000000 4.194906 2.097246 2.701145 3.384921 4.077340 4.423325 4.427596 1.109367 2.181685 5.446951 5.950925 2.818224 2.417740 2.954682 4.157448 4.808759 4.611461 2.977934 4.170358 5.135286 4.007091 4.373325 0.000000 4.131925 2.182898 2.914768 2.939463 4.340083 3.430940 5.155122 1.119509 2.178807 4.243820 6.572801 2.767385 3.217862 2.368448 3.948449 5.034796 4.528809 2.536995 2.922610 4.328046 4.802699 5.392263 1.783874 0.000000 2.714346 2.740795 4.188435 4.820615 5.085492 4.913608 5.447908 2.186153 1.108609 5.993370 6.623799 2.162768 4.657658 4.671701 5.897276 6.087833 4.935106 2.532383 4.020436 5.462987 4.666175 5.960149 3.100933 2.552266 0.000000 2.786363 2.691492 4.051111 5.099456 4.889798 5.654308 4.802596 2.165277 1.108724 6.890737 6.053069 2.186231 4.144116 4.975355 6.033078 5.922493 5.046099 3.004837 5.007745 6.136117 3.889551 5.083442 2.506470 3.087724 1.782141 0.000000 8.606787 5.240394 4.819714 3.535380 5.277984 2.204907 6.803188 5.637724 6.682246 1.105676 7.567327 7.492291 5.669722 3.776834 3.833655 5.206507 4.892932 4.854316 2.523998 2.524082 7.096663 7.337422 6.291937 4.939000 6.373848 7.468958 0.000000 7.720213 4.705116 4.280382 2.832333 5.206792 2.198234 6.673650 4.718411 5.896939 1.106508 7.733748 6.471560 4.885405 2.556773 3.197500 5.202965 5.149153 4.623686 2.541409 3.104675 6.900015 6.995274 5.180840 3.854616 5.831961 6.764790 1.787844 0.000000 9.051162 5.188781 4.321989 2.835533 4.804435 2.198175 6.329314 5.623056 6.947942 1.106403 7.153072 7.760352 4.926834 3.096486 2.637780 4.445558 4.764604 5.122334 3.104704 2.545167 6.823120 6.630618 5.989441 5.010566 6.912694 7.643675 1.787346 1.785177 0.000000 9.693675 5.075655 4.306561 5.266377 2.840315 5.734023 2.201716 6.457202 7.305506 7.025310 1.106983 8.743779 4.491576 6.243795 5.097582 2.658485 3.105743 5.205970 6.138586 5.061012 3.116537 2.554935 6.541110 7.112049 7.457008 6.954093 7.556412 7.789311 6.969415 0.000000 8.804583 4.541974 4.269658 5.372408 2.849626 5.546758 2.198277 5.979089 6.526833 6.975756 1.106767 8.043830 4.737503 6.335530 5.554061 3.232898 2.589922 4.393616 5.639245 4.862006 2.551506 3.108368 6.307742 6.687932 6.471594 6.130804 7.351749 7.730294 7.182768 1.785851 0.000000 9.104386 5.114344 4.780439 6.086061 3.537098 6.650945 2.202379 6.397908 6.927582 8.092319 1.105763 8.346647 4.843504 6.931889 6.152182 3.844997 3.796552 5.286897 6.812286 6.124017 2.546739 2.524450 6.442270 7.262309 7.119412 6.329807 8.639424 8.738158 8.212469 1.787018 1.786415 0.000000 2.043937 4.201510 5.316937 5.524989 6.640906 5.856183 7.135911 2.841476 2.190399 6.492161 8.527178 1.103620 5.457243 4.863643 6.517117 7.472317 6.749461 4.396459 5.115791 6.734593 6.483165 7.351390 3.207792 2.585883 2.513557 3.107100 6.996741 5.906865 7.360749 9.246825 8.578026 9.028982 0.000000 2.136771 4.167776 5.201752 5.757428 6.492792 6.485671 6.659620 2.810077 2.188080 7.319984 8.100317 1.112538 5.010908 5.135472 6.625542 7.335725 6.837546 4.690987 5.922973 7.291628 5.955410 6.657584 2.606259 3.095282 3.092345 2.550099 8.003005 6.815522 8.039849 8.852037 8.337211 8.429975 1.794910 0.000000 0.990722 5.073138 6.442061 7.247989 7.400227 7.674870 7.323260 4.119675 2.673434 8.681368 8.523627 2.020365 6.482073 6.875352 8.231249 8.419472 7.488358 5.243441 6.877810 8.295986 6.368581 7.552603 4.348301 4.607283 2.967188 2.537266 9.161394 8.330013 9.541719 9.462813 8.541056 8.706237 2.875572 2.434936 0.000000 C10H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,6,7,9,4,5,8,12,3,2,1/E:(1,2)(3,4)(6,7)/rA:35ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s8;s6;s7;s1s9;s3;s4;s4;s5;s5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7967703 0.3910361 0.2778737 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34251 LenC2= 6454 LenP2D= 21010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.97D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -523.756714544151 -523.856215319594 -0.099500775443 -524.092115351908 -0.235900032314 -524.096473154002 -0.004357802093 -524.100811267724 -0.004338113722 -524.100854457256 -0.000043189532 -524.100859573498 -0.000005116243 -524.100872747426 -0.000013173927 -524.100872766284 -0.000000018858 -524.100872861949 -0.000000095665 -524.100872869341 -0.000000007393 -524.100872871070 -0.000000001728 -524.100872871110 -0.000000000040 -524.100872871117 -0.000000000007 -524.100872871 14 5.212562032469e+02 -2.686567439447e+03 9.072748135057e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502803. IVT= 103564 IEndB= 103564 NGot= 402653184 MDV= 306479030 LenX= 306479030 LenY= 306451033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98409317. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.73D-15 1.00D-09 XBig12= 1.01D+02 1.48D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.73D-15 1.00D-09 XBig12= 8.84D+00 4.04D-01. 105 vectors produced by pass 2 Test12= 5.73D-15 1.00D-09 XBig12= 2.12D-02 1.45D-02. 105 vectors produced by pass 3 Test12= 5.73D-15 1.00D-09 XBig12= 2.95D-06 2.04D-04. 35 vectors produced by pass 4 Test12= 5.73D-15 1.00D-09 XBig12= 1.36D-10 1.21D-06. 3 vectors produced by pass 5 Test12= 5.73D-15 1.00D-09 XBig12= 3.05D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.705 -0.638 127.086 0.460 1.209 101.708 185.739 0.691 178.815 4.416 1.645 175.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.900S 2018-03-21T02:18:18.000+01:00 -18.75319 -13.97349 -9.93953 -9.92043 -9.91971 -9.89330 -9.89065 -9.88474 -9.88429 -9.88153 -9.87922 -9.87514 -0.91845 -0.81909 -0.72178 -0.69734 -0.68783 -0.64573 -0.60265 -0.58830 -0.54756 -0.53660 -0.51621 -0.49920 -0.44599 -0.43153 -0.41873 -0.40618 -0.39409 -0.38477 -0.38246 -0.36598 -0.36017 -0.35463 -0.34255 -0.33096 -0.32457 -0.31664 -0.31122 -0.30232 -0.29780 -0.28867 -0.28101 -0.27391 -0.26998 -0.26789 -0.26324 -0.21289 -0.16293 0.04267 0.06150 0.08161 0.08722 0.09418 0.10310 0.10561 0.11579 0.11899 0.12881 0.13568 0.13981 0.14455 0.15306 0.15785 0.16171 0.17150 0.17363 0.17787 0.18096 0.18556 0.18988 0.19252 0.19957 0.20233 0.20590 0.21545 0.22042 0.22816 0.23223 0.23504 0.24668 0.25293 0.26220 0.27614 0.27897 0.28232 0.29231 0.29667 0.30894 0.31219 0.31623 0.32882 0.33840 0.34465 0.34645 0.36496 0.37037 0.39100 0.39529 0.40185 0.41840 0.42886 0.44592 0.45985 0.46916 0.48737 0.49299 0.50214 0.52221 0.56080 0.59695 0.62717 0.65886 0.67202 0.70336 0.74950 0.78352 0.81264 0.84367 0.85179 0.87673 0.88748 0.89461 0.94430 0.95855 0.96607 0.96996 0.98570 1.00718 1.01667 1.01881 1.04045 1.05577 1.06120 1.07482 1.08227 1.08877 1.10730 1.11404 1.11672 1.12515 1.14338 1.15625 1.19124 1.20399 1.22187 1.25626 1.26794 1.29298 1.34787 1.41912 1.46013 1.56827 1.64963 22.47044 22.50672 22.56101 22.58530 22.61360 22.64583 22.65406 22.66999 22.68390 22.69257 31.53592 41.48789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.438239 -0.308483 -0.053323 -0.395977 -0.431152 -0.367832 -0.352981 -0.352736 -0.411730 -0.691329 -0.700021 -0.309837 0.202797 0.197381 0.193282 0.192223 0.190541 0.238355 0.184949 0.218143 0.230484 0.185542 0.204329 0.177055 0.206017 0.206001 0.215825 0.208413 0.210474 0.205817 0.207977 0.215382 0.211681 0.180420 0.330551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.107688 -0.070127 0.149474 -0.005313 -0.048388 0.035261 0.063045 0.028647 0.000288 -0.056617 -0.070845 0.082263 0.00000 6.86463726e-01 -1.05373555e-02 2.93228819e-01 1.33705224e+02 -6.37510622e-01 1.27086024e+02 4.60252568e-01 1.20875655e+00 1.01708426e+02 -10.5159 -7.7309 -6.7082 0.0005 0.0006 0.0007 22.9016 45.7929 55.5511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6415 45.7514 55.5040 62.6984 68.8207 80.7275 98.9347 115.6497 129.4781 197.7731 215.8317 228.1102 235.4838 239.3680 267.7443 301.0741 325.9382 342.5896 409.1653 458.7782 523.7579 593.8559 662.2589 735.2216 742.9548 775.6568 828.3703 846.3163 850.6788 872.6308 899.5228 942.1703 954.6245 993.4604 1011.4624 1044.7457 1051.7267 1056.5432 1057.4552 1069.9191 1082.4836 1118.1742 1122.4511 1138.2435 1161.7125 1187.0027 1224.5364 1234.6170 1243.7598 1260.0687 1273.9682 1279.1975 1281.3657 1290.0859 1296.3110 1319.9741 1322.5443 1339.6358 1349.0200 1362.3932 1381.5968 1384.5148 1387.9179 1388.3316 1441.7526 1461.7283 1465.2448 1466.7167 1473.2721 1475.2542 1475.8953 1478.2156 1480.4726 1484.9833 1487.3001 1494.6761 2855.1582 2944.5827 2946.3395 2955.5055 2961.5384 2967.1905 2968.6924 2971.2342 2972.4325 2978.6411 2988.2732 2998.9405 3009.6334 3026.3083 3035.2163 3037.4937 3067.6630 3068.0442 3068.3709 3070.1169 3071.8401 3427.6149 3559.3976 3.5382 1.9922 3.1971 1.8549 2.1681 1.8752 2.7712 2.9918 2.1444 2.0364 2.8435 1.3575 1.2663 2.3316 2.7688 2.9243 1.2235 2.6538 2.9828 2.8724 2.6388 1.8469 2.2345 1.1364 1.1081 1.0825 2.1173 1.3907 1.3911 1.2087 1.6610 1.7667 4.5862 2.0348 1.6906 2.6842 2.2638 2.4038 2.5329 1.6898 1.8481 1.9725 2.7926 1.6415 2.3274 1.9755 1.3947 1.3136 1.3430 1.3133 1.2045 1.2298 1.1771 1.0968 1.1943 1.3182 1.3008 1.3038 1.5964 1.4899 1.3521 1.2990 1.2189 1.2167 1.1642 1.0782 1.1083 1.0757 1.0661 1.0432 1.0522 1.0433 1.0804 1.0784 1.0844 1.0881 1.0704 1.0724 1.0696 1.0620 1.0629 1.0636 1.0363 1.0401 1.0625 1.0605 1.0852 1.0978 1.0956 1.1019 1.0992 1.0996 1.1008 1.0999 1.0998 1.0994 1.0978 1.0734 1.0661 0.0011 0.0025 0.0058 0.0043 0.0061 0.0072 0.0160 0.0236 0.0212 0.0469 0.0780 0.0416 0.0414 0.0787 0.1169 0.1562 0.0766 0.1835 0.2942 0.3562 0.4265 0.3837 0.5774 0.3619 0.3604 0.3837 0.8560 0.5869 0.5931 0.5423 0.7918 0.9240 2.4625 1.1833 1.0190 1.7262 1.4754 1.5809 1.6687 1.1397 1.2759 1.4531 2.0729 1.2530 1.8506 1.6400 1.2322 1.1797 1.2241 1.2286 1.1518 1.1856 1.1387 1.0756 1.1824 1.3532 1.3406 1.3786 1.7117 1.6293 1.5206 1.4670 1.3834 1.3817 1.4257 1.3573 1.4019 1.3634 1.3634 1.3377 1.3504 1.3432 1.3952 1.4012 1.4132 1.4322 5.1413 5.4785 5.4704 5.4659 5.4926 5.5172 5.3812 5.4102 5.5312 5.5438 5.7093 5.8170 5.8467 5.9460 5.9662 5.9777 6.1033 6.0997 6.1010 6.1054 6.1033 7.4298 7.9582 0.1890 2.5616 0.1664 0.6247 0.8940 0.1693 3.1682 1.7521 2.2737 1.6294 1.0914 0.8159 0.5236 4.0226 0.4703 3.0312 133.0531 31.0903 4.6721 8.3109 14.2214 50.6866 62.2245 11.3094 11.6117 6.3823 8.4440 0.8344 0.1589 2.9631 9.9849 9.0751 84.8819 28.0399 1.2429 1.6540 1.2660 14.3683 1.8138 17.9537 7.5597 23.6366 23.6239 7.0134 22.9369 11.5734 5.4073 4.9700 6.7031 6.2609 0.9885 6.5301 3.4703 0.3334 0.3737 6.7129 16.5757 2.0957 5.4168 0.4105 0.8219 31.4749 14.7769 7.3805 19.3656 8.6723 4.6220 1.2092 3.1491 13.7333 2.1515 11.5378 2.1185 16.7843 10.1191 2.4850 92.6680 3.7581 60.3461 27.4247 10.1603 44.4732 54.4087 54.6654 54.0779 30.3672 34.8654 3.4954 31.7985 51.1573 31.0988 11.6892 60.6062 66.4828 87.9242 54.8127 61.4399 2.0360 6.6613 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.18 -0.05 0.03 -0.10 0.06 0.04 -0.06 0.03 0.00 -0.05 0.01 0.05 -0.03 0.01 -0.20 -0.04 -0.01 0.08 -0.04 -0.01 0.05 -0.01 0.02 0.03 0.01 0.03 -0.25 -0.03 -0.02 0.10 0.00 -0.01 0.04 0.15 -0.05 0.08 -0.06 0.04 0.05 -0.08 0.12 0.07 -0.02 -0.10 0.04 -0.02 0.00 0.03 -0.02 0.01 0.04 -0.17 0.05 -0.27 -0.08 0.10 -0.24 0.01 -0.12 0.09 -0.06 -0.01 0.09 -0.05 -0.01 0.02 0.05 0.03 0.10 -0.01 -0.05 0.08 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