Gaussian 09 GINC-KIMIK2120 CBGUSER 000030768 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 283.6476999999998 0 1 AuxInfo=1/0/N:21,8,19,20,17,18,12,13,16,14,10,7,15,6,9,11,5,1,4,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:38ClON2NCC3C3CC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s3s6;s6;s2s3s4;s7;s7;s9;s1s10;s14s15;s12;s13;s4;s17s18;s19;s8;s8;s8;s10;s12;s13;s14;s16;s4;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16695.inp" -scrdir="/scratch/" chk=000030768.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030768 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 21 21 21 15 5 11 9 11 11 19 30 6 7 8 9 10 12 13 22 23 24 14 15 25 17 26 18 27 16 28 16 29 20 31 20 32 21 33 34 35 36 37 38 1.7206 1.4609 1.361 1.3989 1.2971 1.3666 1.4323 1.0159 1.5196 1.5309 1.5415 1.3992 1.4058 1.3919 1.392 1.0958 1.097 1.0979 1.4011 1.394 1.088 1.3949 1.0866 1.3948 1.0842 1.3944 1.0876 1.3907 1.0869 1.3948 1.0862 1.3949 1.0862 1.5148 1.0959 1.0962 1.086 1.0952 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 9 11 11 19 2 2 2 6 6 7 5 5 9 5 5 12 5 5 5 22 22 23 3 3 6 6 6 15 2 2 3 7 7 17 7 7 18 9 9 16 1 1 10 14 14 15 12 12 20 13 13 20 4 4 4 21 21 33 17 17 18 19 19 19 36 36 37 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 11 19 30 30 6 7 8 7 8 8 9 10 10 12 13 13 22 23 24 23 24 24 6 14 14 15 25 25 3 4 4 17 26 26 18 27 27 16 28 28 10 16 16 15 29 29 20 31 31 20 32 32 21 33 34 33 34 34 18 35 35 36 37 38 37 38 38 122.0091 119.4788 122.3889 119.1394 118.4701 112.2766 105.011 104.0051 111.9001 108.5306 114.8763 119.011 121.6177 119.3632 119.7891 119.79 120.4209 112.912 111.4696 110.5237 108.7941 107.1851 105.6085 121.9272 118.5386 119.5337 120.6518 119.6989 119.6493 124.5523 111.2142 124.2315 119.7851 121.2301 118.9845 119.7907 123.0069 117.2019 120.717 120.1285 119.1545 120.0679 120.0713 119.8605 119.8712 119.2158 120.9127 120.0067 120.0002 119.9931 120.0007 120.0455 119.9538 111.4799 109.9117 109.9729 108.9524 108.826 107.6057 119.996 120.0007 120.0033 111.0146 111.0082 110.5115 107.7443 108.221 108.2261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 5 5 11 11 9 9 19 19 30 30 11 11 11 30 30 30 2 2 7 7 8 8 2 2 6 6 8 8 2 2 2 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 12 12 3 3 6 6 6 6 25 25 7 7 26 26 7 7 27 27 9 9 28 28 1 1 10 10 12 12 31 31 13 13 32 32 4 4 4 33 33 33 34 34 34 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 5 5 5 11 11 9 9 11 11 11 11 11 11 19 19 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 6 7 8 3 4 6 14 2 4 2 3 2 3 21 33 34 21 33 34 9 10 9 10 9 10 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 3 14 3 14 15 25 15 25 17 26 17 26 18 27 18 27 16 28 16 28 1 16 1 16 20 31 20 31 20 32 20 32 15 29 15 29 14 29 14 29 18 35 18 35 17 35 17 35 36 37 38 36 37 38 36 37 38 10.0643 131.8783 -107.0742 -6.9144 173.5783 3.9169 -176.3148 -0.6741 178.7704 -179.4924 0.9984 0.0341 -179.4752 178.3963 -60.6895 57.6001 -1.1332 119.781 -121.9294 -6.7558 174.2909 -124.553 56.4936 107.6464 -71.3069 -62.0519 117.9609 60.0073 -119.9799 -175.6627 4.3501 -177.9287 -55.1037 62.0227 62.358 -174.8169 -57.6906 -63.7307 59.0944 176.2207 0.2669 -179.4991 179.2442 -0.5218 179.5391 -0.3418 0.5894 -179.2915 -179.9828 0.2318 0.0043 -179.7811 179.9991 0.2474 0.012 -179.7397 -179.6332 0.2987 0.1407 -179.9273 179.8957 -0.2662 -0.2234 179.6147 -0.0199 -179.9581 179.7702 -0.1679 -0.0126 -179.9506 179.7532 -0.1848 0.1853 179.9982 -179.7473 0.0655 179.7157 -0.0939 -0.1223 -179.932 0.0193 -179.9976 179.9575 -0.0594 -0.003 -179.9861 179.9351 -0.048 -59.8759 59.9428 -179.9655 178.651 -61.5303 58.5615 61.589 -178.5923 -58.5006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11917 LenP2D= 37967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.38D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00154 0.00402 0.00493 0.00552 0.00697 0.01496 0.01534 0.01618 0.01746 0.02034 0.02076 0.02112 0.02122 0.02155 0.02157 0.02158 0.02161 0.02167 0.02168 0.02182 0.02187 0.02198 0.02218 0.02256 0.02459 0.03870 0.04894 0.04919 0.05510 0.05575 0.05631 0.05671 0.05754 0.07420 0.09617 0.10056 0.13094 0.14178 0.14419 0.15530 0.15665 0.15907 0.15968 0.15976 0.16000 0.16006 0.16012 0.16017 0.16037 0.16132 0.16171 0.16252 0.16783 0.17360 0.19038 0.21232 0.21869 0.21918 0.22049 0.22234 0.22713 0.23723 0.24124 0.24528 0.24816 0.25042 0.25959 0.27020 0.28571 0.29479 0.30382 0.31619 0.32311 0.33958 0.34069 0.34141 0.34228 0.34275 0.34324 0.34847 0.35031 0.35072 0.35162 0.35193 0.35217 0.35255 0.35271 0.35371 0.35639 0.38153 0.40629 0.42073 0.42307 0.42765 0.43839 0.44243 0.45063 0.45647 0.46113 0.46222 0.46623 0.46902 0.47244 0.47995 0.49690 0.54198 0.63151 RFO step: Lambda=-8.04732323D-09. 1 2 3 0.00161062 0.00000164 0.00000000 0.00000109 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.45694 2.88625 2.66966 2.67376 2.48967 2.59385 2.78203 1.92878 2.90406 2.89276 2.91680 2.70284 2.66468 2.68179 2.67415 2.08594 2.08569 2.08569 2.68156 2.65955 2.06777 2.66422 2.06869 2.67314 2.06853 2.66385 2.06748 2.66320 2.06707 2.67488 2.07052 2.66809 2.07061 2.91861 2.08280 2.09074 2.07064 2.08934 2.08595 2.08937 2.00404 2.04213 2.14519 2.02888 2.09811 1.88728 1.81479 1.86112 1.97311 1.91796 2.00001 2.05354 2.12626 2.10022 2.07446 2.13425 2.07413 1.93146 1.93308 1.91642 1.90736 1.87458 1.89974 2.12902 2.07570 2.07837 2.07701 2.10417 2.10200 2.19798 1.92744 2.15689 2.10619 2.07914 2.09778 2.10446 2.10157 2.07715 2.10967 2.06406 2.10944 2.07571 2.07838 2.12908 2.07186 2.10850 2.10281 2.09745 2.09111 2.09461 2.09850 2.08913 2.09555 1.97204 1.86127 1.89225 1.92305 1.92643 1.88574 2.08559 2.09898 2.09861 1.94648 1.92677 1.92326 1.89185 1.88477 1.88915 0.73803 2.83950 -1.32374 -0.47191 2.71348 0.23927 -2.88689 -0.05210 3.04023 2.92768 -0.17135 -0.05508 3.12907 -1.68804 0.42726 2.45400 1.28865 -2.87924 -0.85249 -0.57972 2.64714 -2.57913 0.64773 1.44537 -1.61097 -0.87217 2.29798 1.17042 -1.94262 -2.89674 0.27341 3.12158 -1.04348 1.05514 1.08007 -3.08499 -0.98637 -1.16395 0.95417 3.05279 0.11598 -3.04108 -3.10954 0.01659 3.03840 -0.10240 -0.01570 3.12669 -3.12302 0.03088 -0.00899 -3.13827 3.11622 -0.02791 0.00318 -3.14096 3.12266 -0.01372 -0.00394 -3.14033 -3.13364 0.00220 0.00717 -3.14018 0.00940 -3.13683 3.13854 -0.00768 0.00223 -3.13961 -3.13685 0.00449 -0.00921 3.13874 3.12704 -0.00820 -3.13713 -0.00186 0.01023 -3.13769 -0.00385 3.13638 -3.14080 -0.00057 -0.00192 3.14103 3.13992 -0.00031 -1.05018 1.05413 3.13997 -3.13012 -1.02581 1.06003 1.07180 -3.10708 -1.02124 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 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0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00007 -0.00005 0.00001 0.00000 -0.00009 0.00003 0.00004 -0.00003 0.00004 0.00004 -0.00003 -0.00001 -0.00012 0.00012 0.00001 -0.00006 0.00005 0.00002 0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00014 0.00005 -0.00016 -0.00012 0.00001 0.00007 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00006 0.00003 0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00029 -0.00041 -0.00023 -0.00020 0.00039 0.00053 -0.00012 -0.00024 0.00065 0.00054 0.00330 0.00328 0.00331 0.00249 0.00247 0.00250 0.00009 0.00019 0.00018 0.00028 0.00011 0.00022 -0.00157 -0.00185 -0.00161 -0.00188 -0.00157 -0.00185 0.00036 0.00037 0.00034 0.00036 0.00036 0.00033 0.00029 0.00030 0.00027 0.00000 -0.00002 -0.00010 -0.00013 -0.00002 -0.00001 0.00009 0.00009 -0.00026 -0.00033 0.00001 -0.00006 0.00026 0.00035 -0.00001 0.00008 0.00006 0.00003 0.00008 0.00006 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00006 0.00002 0.00002 -0.00007 -0.00007 0.00000 -0.00001 0.00003 0.00002 -0.00007 -0.00006 -0.00005 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00061 -0.00062 -0.00065 -0.00069 -0.00070 -0.00073 -0.00071 -0.00072 -0.00075 3.45702 2.88630 2.66976 2.67371 2.48966 2.59380 2.78199 1.92878 2.90405 2.89279 2.91678 2.70285 2.66469 2.68180 2.67412 2.08594 2.08570 2.08569 2.68157 2.65953 2.06777 2.66421 2.06870 2.67316 2.06852 2.66385 2.06748 2.66319 2.06706 2.67489 2.07052 2.66807 2.07061 2.91868 2.08279 2.09072 2.07064 2.08933 2.08595 2.08937 2.00400 2.04218 2.14512 2.02883 2.09813 1.88728 1.81469 1.86115 1.97314 1.91793 2.00005 2.05357 2.12623 2.10021 2.07434 2.13437 2.07414 1.93140 1.93313 1.91644 1.90737 1.87462 1.89968 2.12902 2.07569 2.07837 2.07702 2.10416 2.10201 2.19794 1.92746 2.15692 2.10621 2.07915 2.09776 2.10445 2.10159 2.07715 2.10968 2.06406 2.10943 2.07570 2.07837 2.12910 2.07184 2.10850 2.10282 2.09743 2.09113 2.09462 2.09850 2.08914 2.09554 1.97218 1.86133 1.89209 1.92294 1.92644 1.88581 2.08560 2.09897 2.09861 1.94647 1.92671 1.92332 1.89188 1.88478 1.88913 0.73806 2.83952 -1.32370 -0.47220 2.71307 0.23904 -2.88709 -0.05170 3.04076 2.92756 -0.17159 -0.05443 3.12961 -1.68474 0.43054 2.45731 1.29114 -2.87677 -0.85000 -0.57963 2.64733 -2.57895 0.64801 1.44548 -1.61075 -0.87374 2.29613 1.16881 -1.94450 -2.89831 0.27156 3.12194 -1.04311 1.05548 1.08043 -3.08463 -0.98604 -1.16366 0.95447 3.05306 0.11598 -3.04110 -3.10965 0.01646 3.03837 -0.10242 -0.01561 3.12678 -3.12328 0.03056 -0.00898 -3.13833 3.11648 -0.02756 0.00317 -3.14088 3.12272 -0.01369 -0.00386 -3.14027 -3.13361 0.00220 0.00718 -3.14019 0.00938 -3.13685 3.13860 -0.00763 0.00225 -3.13959 -3.13692 0.00442 -0.00920 3.13873 3.12707 -0.00817 -3.13719 -0.00192 0.01018 -3.13773 -0.00382 3.13639 -3.14078 -0.00057 -0.00195 3.14103 3.13989 -0.00032 -1.05079 1.05351 3.13932 -3.13080 -1.02651 1.05930 1.07109 -3.10780 -1.02199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.007064 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.135531e-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 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 21 21 21 15 5 11 9 11 11 19 30 6 7 8 9 10 12 13 22 23 24 14 15 25 17 26 18 27 16 28 16 29 20 31 20 32 21 33 34 35 36 37 38 1.8293 1.5273 1.4127 1.4149 1.3175 1.3726 1.4722 1.0207 1.5368 1.5308 1.5435 1.4303 1.4101 1.4191 1.4151 1.1038 1.1037 1.1037 1.419 1.4074 1.0942 1.4098 1.0947 1.4146 1.0946 1.4096 1.0941 1.4093 1.0938 1.4155 1.0957 1.4119 1.0957 1.5445 1.1022 1.1064 1.0957 1.1056 1.1038 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 9 11 11 19 2 2 2 6 6 7 5 5 9 5 5 12 5 5 5 22 22 23 3 3 6 6 6 15 2 2 3 7 7 17 7 7 18 9 9 16 1 1 10 14 14 15 12 12 20 13 13 20 4 4 4 21 21 33 17 17 18 19 19 19 36 36 37 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 11 19 30 30 6 7 8 7 8 8 9 10 10 12 13 13 22 23 24 23 24 24 6 14 14 15 25 25 3 4 4 17 26 26 18 27 27 16 28 28 10 16 16 15 29 29 20 31 31 20 32 32 21 33 34 33 34 34 18 35 35 36 37 38 37 38 38 114.8229 117.0052 122.9104 116.2461 120.213 108.133 103.9797 106.6341 113.0506 109.891 114.592 117.6589 121.8255 120.334 118.8578 122.2836 118.8389 110.6644 110.7574 109.8027 109.2839 107.4053 108.8472 121.9836 118.929 119.0816 119.0042 120.5601 120.4357 125.9352 110.4342 123.5806 120.676 119.1261 120.1942 120.5769 120.4108 119.0121 120.8754 118.262 120.862 118.9293 119.0827 121.9873 118.7087 120.8081 120.4822 120.1753 119.8117 120.0125 120.2353 119.6986 120.0661 112.9895 106.6431 108.4179 110.1829 110.3762 108.0452 119.4955 120.2627 120.2417 111.5252 110.3956 110.1947 108.395 107.9896 108.2404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 11 11 11 5 5 11 11 9 9 19 19 30 30 11 11 11 30 30 30 2 2 7 7 8 8 2 2 6 6 8 8 2 2 2 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 12 12 3 3 6 6 6 6 25 25 7 7 26 26 7 7 27 27 9 9 28 28 1 1 10 10 12 12 31 31 13 13 32 32 4 4 4 33 33 33 34 34 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 5 5 11 11 9 9 11 11 11 11 11 11 19 19 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 7 8 3 4 6 14 2 4 2 3 2 3 21 33 34 21 33 34 9 10 9 10 9 10 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 3 14 3 14 15 25 15 25 17 26 17 26 18 27 18 27 16 28 16 28 1 16 1 16 20 31 20 31 20 32 20 32 15 29 15 29 14 29 14 29 18 35 18 35 17 35 17 35 36 37 38 36 37 38 36 37 42.2862 162.6913 -75.8447 -27.0386 155.4708 13.7089 -165.4064 -2.9849 174.1923 167.7436 -9.8176 -3.1561 179.2827 -96.7178 24.4802 140.6039 73.834 -164.968 -48.8443 -33.2152 151.6697 -147.773 37.1119 82.8133 -92.3017 -49.9716 131.6645 67.0602 -111.3037 -165.9709 15.6652 178.8533 -59.7872 60.455 61.8836 -176.7569 -56.5147 -66.6895 54.67 174.9122 6.645 -174.2409 -178.1637 0.9503 174.0872 -5.8674 -0.8994 179.146 -178.936 1.7694 -0.515 -179.8095 178.5463 -1.5993 0.1821 -179.9636 178.9153 -0.7863 -0.226 -179.9277 -179.5441 0.1262 0.4106 -179.9192 0.5383 -179.7273 179.8254 -0.4402 0.128 -179.8864 -179.7284 0.2573 -0.5274 179.8364 179.1664 -0.4697 -179.7442 -0.1068 0.5861 -179.7766 -0.2206 179.7015 -179.9544 -0.0324 -0.1102 179.9677 179.9042 -0.0178 -60.1709 60.3972 179.907 -179.3425 -58.7744 60.7354 61.4093 -178.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:21,8,19,20,17,18,12,13,16,14,10,7,15,6,9,11,5,1,4,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:38ClON2NCC3C3CC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s3s6;s6;s2s3s4;s7;s7;s9;s1s10;s14s15;s12;s13;s4;s17s18;s19;s8;s8;s8;s10;s12;s13;s14;s16;s4;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.471886 0.000000 5.921385 2.353106 0.000000 8.043539 2.250781 2.354669 0.000000 5.253509 1.460947 2.879418 3.634679 0.000000 4.014828 2.475181 2.446383 4.140575 1.519557 0.000000 5.566701 2.374124 4.037025 4.520987 1.530870 2.527439 0.000000 5.649928 2.366552 3.786607 4.312416 1.541487 2.484774 2.589422 0.000000 4.523251 2.759101 1.398876 3.618955 2.515762 1.399192 3.626901 3.455903 0.000000 2.703153 3.792056 3.717389 5.545709 2.554435 1.405804 3.093271 3.160814 2.421368 0.000000 6.684133 1.360978 1.297086 1.366631 2.468696 2.778866 3.528014 3.333540 2.329181 4.182473 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2.837682 4.676043 4.956770 2.540512 3.179969 1.419140 3.881734 4.241287 3.522755 4.072512 0.000000 5.970698 3.610723 5.477251 5.829784 2.580655 3.605885 1.415100 2.957416 4.945666 3.727686 4.905033 2.440039 0.000000 4.109969 4.192187 2.440890 4.788981 3.844166 2.456076 4.974907 4.485893 1.419020 2.832319 3.609628 5.305103 6.053248 0.000000 1.829333 4.872729 4.229238 6.340118 3.852771 2.427657 4.389858 4.566843 2.814901 1.407373 4.982363 4.744976 5.108138 2.425249 0.000000 2.799798 5.067663 3.739551 6.047595 4.370182 2.837894 5.225988 5.032166 2.460436 2.463371 4.778761 5.529252 6.133383 1.409649 1.409306 0.000000 6.465264 4.171399 6.080593 6.228644 3.846683 4.476883 2.458279 5.035682 5.601032 4.544148 5.444340 1.409846 2.821140 6.576552 5.704641 6.635274 0.000000 6.591188 4.736211 6.720173 6.949552 3.876234 4.790041 2.457654 4.366286 6.153874 4.703446 6.097126 2.819317 1.414567 7.194915 6.008307 7.146061 2.442335 0.000000 8.934336 3.685622 2.911321 1.472188 4.952317 5.181200 6.090048 5.274584 4.311208 6.549976 2.499445 6.277145 7.263492 5.170741 7.110025 6.543917 7.552465 8.396257 0.000000 6.825068 4.966695 6.980455 7.125495 4.375491 5.150319 2.845381 5.236783 6.434390 5.055356 6.327320 2.448970 2.450681 7.426751 6.276324 7.372373 1.415488 1.411890 8.527783 0.000000 9.456765 4.446583 3.772272 2.515707 5.809629 5.923832 6.747958 6.434522 5.032904 7.210337 3.419313 6.612941 8.028423 5.736546 7.683222 7.062044 7.779515 9.019592 1.544464 8.914693 0.000000 5.516113 3.442195 4.201643 5.088385 2.191658 2.789207 2.910625 1.103834 3.713870 3.218807 4.056917 4.289093 2.896277 4.713761 4.327432 4.979017 5.303456 4.257971 6.290269 5.296297 7.450950 0.000000 6.995199 2.704171 4.157652 4.127789 2.192738 3.488680 2.820431 1.103702 4.219675 4.375576 3.485482 4.093829 2.930352 5.509493 5.614580 6.110937 5.104581 4.233310 5.450757 5.167455 6.631149 1.800359 0.000000 6.256462 2.695465 2.919210 3.637382 2.180559 2.732342 3.524277 1.103699 2.982031 3.764880 2.766165 4.692980 4.049618 4.122164 4.698829 4.866162 5.949473 5.459956 4.686093 6.274884 5.978812 1.779174 1.795368 0.000000 2.921565 4.156660 4.663632 6.188372 2.802810 2.180516 2.702220 3.554812 3.459378 1.094219 4.863231 3.266458 3.078367 3.926467 2.176746 3.450908 4.030832 3.876779 7.318841 4.296711 7.985097 3.187859 4.386139 4.181747 0.000000 5.880681 2.592944 4.131925 4.426168 2.718324 3.066486 2.173626 4.214846 3.812619 3.595437 3.583006 1.094704 3.429674 4.821592 4.640783 5.187105 2.176800 3.914007 5.617437 3.441993 5.775554 4.770118 4.533113 4.820936 3.642888 0.000000 6.139014 3.969240 5.638718 6.049700 2.808875 3.833680 2.183778 2.585222 5.124399 3.960329 5.134124 3.438871 1.094617 6.212602 5.295057 6.295548 3.915628 2.168209 7.458617 3.434559 8.398461 2.257546 2.482940 3.667517 3.348980 4.342601 0.000000 4.982762 4.794202 2.635879 4.892496 4.700306 3.439307 5.914332 5.254619 2.163521 3.926156 3.925173 6.192970 7.042068 1.094064 3.426716 2.183196 7.489869 8.207697 4.953327 8.409271 5.436133 5.569921 6.230101 4.718554 5.020333 5.599850 7.185201 0.000000 2.927812 6.127779 4.621556 6.959421 5.463496 3.931665 6.291983 6.076410 3.454569 3.450577 5.746377 6.538048 7.165572 2.182442 2.178673 1.093844 7.585229 8.131504 7.309377 8.325004 7.748682 5.967211 7.165061 5.851554 4.347996 6.161755 7.312619 2.531112 0.000000 8.694403 2.353694 3.250897 1.020664 3.802686 4.626685 4.605654 4.162029 4.368502 6.002790 2.040809 4.820058 5.641521 5.626428 6.941541 6.807943 5.968841 6.656447 2.172871 6.802307 2.967177 5.263590 4.010623 3.969664 6.492858 4.390977 5.899162 5.828862 7.769564 0.000000 6.960645 4.831707 6.626254 6.700010 4.713552 5.198870 3.448045 6.005893 6.187915 5.247122 6.003496 2.173498 3.916801 7.074159 6.268903 7.123901 1.095673 3.436686 7.931651 2.180734 7.949542 6.329335 6.091656 6.857322 4.811516 2.505138 5.011301 7.927047 8.010464 6.429366 0.000000 7.166216 5.681920 7.645283 7.859709 4.755029 5.672193 3.446337 4.985627 7.059021 5.489631 7.030525 3.915018 2.176564 8.072645 6.753194 7.952825 3.437664 1.095721 9.318358 2.178111 10.011972 4.717794 4.755980 6.088050 4.579299 5.009703 2.488322 9.102478 8.911380 7.534490 4.345687 0.000000 8.436801 3.954727 2.466471 2.076431 4.977193 4.926714 6.275885 5.221805 3.841906 6.234971 2.578247 6.564626 7.453371 4.490528 6.618675 5.896474 7.911890 8.668983 1.102169 8.875089 2.185124 6.136507 5.582547 4.482647 7.106692 5.905598 7.574828 4.127097 6.576740 2.998155 8.338901 9.583570 0.000000 9.854781 4.368124 3.802429 2.102527 5.628890 6.019662 6.762218 5.713986 5.212680 7.412774 3.300211 7.049691 7.825172 6.099840 8.025995 7.479002 8.293032 8.968117 1.106375 9.180679 2.190743 6.741877 5.731078 5.068861 8.139543 6.479134 7.927486 5.862006 8.245524 2.472872 8.712536 9.829401 1.787262 0.000000 7.545435 6.020988 8.048509 8.134066 5.471154 6.207816 3.941116 6.302782 7.489929 6.020009 7.382523 3.442526 3.444532 8.437032 7.173285 8.311498 2.183470 2.180004 9.527281 1.095735 9.842029 6.317166 6.183886 7.353337 5.203338 4.348630 4.338064 9.423146 9.223042 7.761745 2.515745 2.512712 9.912352 10.171383 0.000000 10.082338 4.625989 4.505166 2.807859 6.099794 6.428566 6.849013 6.763688 5.728029 7.723715 3.870092 6.605693 8.085639 6.565291 8.329877 7.843985 7.650339 8.965730 2.204736 8.777094 1.105629 7.825324 6.807226 6.435808 8.394476 5.796380 8.518356 6.377402 8.590306 2.871429 7.750828 9.947210 3.112335 2.562504 9.641869 0.000000 8.708794 4.253419 3.448466 2.791516 5.515426 5.426875 6.389489 6.354783 4.517217 6.611113 3.281475 6.115178 7.744333 5.101177 6.989745 6.352851 7.269075 8.689682 2.189088 8.486898 1.103839 7.310616 6.685661 5.978938 7.410063 5.181104 8.203208 4.820889 7.001518 3.345313 7.367078 9.725787 2.522765 3.106015 9.400394 1.791964 0.000000 10.177145 5.484440 4.510188 3.461473 6.796339 6.802703 7.803133 7.344336 5.776677 8.063732 4.355856 7.685671 9.084686 6.302427 8.412569 7.649948 8.860222 10.103800 2.187879 10.008461 1.105648 8.338301 7.568619 6.786243 8.899627 6.826029 9.417426 5.827091 8.230598 3.952326 9.007130 11.093410 2.533176 2.524009 10.937162 1.788843 1.790233 0.000000 0.3039496 0.2263508 0.1478704 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= 238 240 241 241 241 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11903 LenP2D= 37874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1301.19157788188 -1301.27707062361 -0.085492741730 -1301.50668026053 -0.229609636917 -1300.81135206975 0.695328190783 -1301.49992998685 -0.688577917107 -1301.58163936406 -0.081709377211 -1301.58190142272 -0.000262058657 -1301.58201971595 -0.000118293230 -1301.58203808992 -0.000018373973 -1301.58206482093 -0.000026731007 -1301.58206490371 -0.000000082779 -1301.58206515366 -0.000000249948 -1301.58206538296 -0.000000229301 -1301.58206539767 -0.000000014714 -1301.58206539848 -0.000000000807 -1301.58206539863 -0.000000000146 -1301.58206539864 -0.000000000009 -1301.58206540 17 1.297358757658e+03 -6.546326906035e+03 2.200222337919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.82473929e-01 -1.35131729e+00 2.76082823e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042022926 0.023157221 0.002155306 0.000594328 -0.033524042 0.003089689 0.021120988 0.016064373 -0.010480295 -0.009672633 -0.008667253 0.005611103 -0.014468785 0.005964436 0.013883561 -0.012050785 0.001184942 -0.001987846 0.011536177 0.014599129 0.020217068 0.000508920 -0.002191126 0.005782189 0.014090214 -0.002252544 -0.002369715 -0.002022790 -0.013383022 0.005796081 0.006803225 0.003638871 -0.001505863 0.003863177 0.001173191 -0.012367181 -0.009139563 -0.005379454 0.006973993 0.002229776 0.010246618 -0.004445566 0.025122805 -0.018556771 0.001327605 0.007794783 0.011628423 -0.006649149 0.002477981 -0.000304978 -0.010405304 -0.008108932 -0.006122431 0.003251713 0.013731357 0.011432381 -0.007360478 -0.009642112 -0.008891951 -0.004252882 0.002198189 -0.006671326 0.001560109 -0.004828440 0.002020226 -0.000046253 -0.001235772 -0.006253186 -0.000436853 0.002806406 0.005034999 -0.002463341 -0.004982553 -0.002733464 0.000928302 0.004905201 0.004431017 -0.001450002 0.003511391 0.003381961 0.005866488 0.005225554 -0.001313647 -0.000874957 -0.002042161 0.005116991 -0.001583185 -0.005249334 -0.002347375 0.002232515 0.000146680 -0.000799223 -0.006429510 -0.004465633 -0.003164074 0.003563946 -0.001213130 0.005784597 -0.006108698 -0.000153272 0.008072357 0.001486079 -0.004515147 -0.004225225 -0.003005717 0.002563081 -0.002026215 0.006947383 0.000096540 -0.005999040 -0.004792029 0.004487197 0.001874615 -0.001658308 0.042022926 0.009179816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1301.60224371472 -1301.60225326939 -0.000009554674 -1301.60225326110 0.000000008288 -1301.60225329397 -0.000000032865 -1301.60225330203 -0.000000008064 -1301.60225330269 -0.000000000658 -1301.60225330271 -0.000000000022 -1301.60225330272 -0.000000000010 -1301.60225330 8 1.296061803846e+03 -6.510366040080e+03 2.183098892625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.692380 -18.799889 -14.030417 -13.980669 -10.021953 -9.989183 -9.956002 -9.941262 -9.938109 -9.922152 -9.919874 -9.913777 -9.912874 -9.912653 -9.912191 -9.911886 -9.910703 -9.908367 -9.904633 -9.897999 -9.892592 -9.171404 -6.997083 -6.983437 -6.983202 -0.988907 -0.870815 -0.836036 -0.797784 -0.785666 -0.754515 -0.727082 -0.690981 -0.682191 -0.679667 -0.665455 -0.652254 -0.602597 -0.584579 -0.562451 -0.558457 -0.548606 -0.526143 -0.514338 -0.484744 -0.471182 -0.456572 -0.441329 -0.432125 -0.418466 -0.411288 -0.403165 -0.402489 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15.956189 15.955682 15.954242 15.954206 15.954873 15.957343 21.398100 20.479192 20.497509 20.497430 2.343826 2.063720 1.901819 1.898969 1.646795 2.051196 1.846111 1.559314 1.614504 1.619143 1.682002 1.858421 1.551662 1.651275 1.519494 1.568682 1.472210 1.552423 1.486025 1.504693 1.159569 1.614377 1.370828 1.336785 1.363327 1.385828 1.497169 1.358263 1.225659 1.274710 1.319883 1.267335 1.328909 1.315224 1.328026 1.546312 1.369266 1.193374 1.233267 1.076709 1.532811 1.119226 1.677183 1.435250 1.525892 1.800795 2.372742 2.058779 1.486917 1.168555 1.584332 1.276233 1.964806 1.729637 1.654301 1.525179 1.405331 1.538058 2.670329 1.999962 2.248104 1.396406 1.211338 1.609995 1.416438 1.297083 1.372976 1.256748 1.831619 1.366671 1.205641 1.332321 1.198190 1.303898 1.197078 1.013854 1.250578 1.413489 1.298239 1.523447 1.011275 1.106808 1.290054 1.649448 1.336928 1.348356 1.604607 1.169942 1.335616 1.503377 1.287975 1.592751 1.356180 1.226611 1.615883 1.322596 1.469434 1.380555 1.444615 1.427327 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57.412115 57.406589 57.407547 57.406071 57.383963 57.388142 57.402132 57.397460 57.403427 57.399734 57.394150 57.381719 57.385701 80.072733 80.069598 105.842401 561.933735 1.296061803846D+03 PT13921.900S Mon May 1 15:34:57 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 32 33 34 35 36 37 38 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.019292 -0.281531 -0.060015 -0.344347 0.019341 0.403894 0.518992 -0.771002 -0.059877 -0.347149 0.128567 -0.393259 -0.432029 -0.333202 -0.209343 -0.207197 -0.238126 -0.251277 -0.321305 -0.243066 -0.725955 0.227952 0.239869 0.250901 0.260211 0.251352 0.255619 0.259483 0.252017 0.328887 0.233134 0.231622 0.231211 0.232145 0.234758 0.221574 0.221274 0.235172 0.00000 -9.98918 -9.95600 -9.94126 -9.93811 -9.92215 -9.91987 -9.91378 -9.91287 -9.91265 -9.91219 -9.91189 -9.91070 -9.90837 -9.90463 -9.89800 -9.89259 -9.17140 -6.99708 -6.98344 -6.98320 -0.98891 -0.87082 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97454 1.01038 1.08613 0.92914 1.78715 1.79893 1.80155 0.22858 0.22773 0.22799 0.72400 0.87333 0.90168 0.67597 0.89571 0.96595 1.13242 0.85924 0.94805 0.92106 0.96786 1.15519 1.28325 0.19485 0.36882 0.46839 1.15959 0.83047 0.86755 0.73570 1.05219 0.96077 0.96343 0.24922 -0.02352 0.31964 1.15909 0.83123 0.82011 0.71214 0.95020 0.98408 1.19166 0.07589 0.16132 0.47306 1.17452 0.81360 0.73954 0.61881 0.72493 0.86908 0.89849 0.03579 0.03054 0.04469 1.17432 0.81385 0.74776 0.38527 0.91846 0.86572 0.82144 -0.17107 -0.06013 0.15805 1.17437 0.81387 0.75155 0.43283 0.86950 0.81596 0.90724 -0.07523 0.08467 -0.19374 1.17422 0.81421 0.72388 0.71610 0.93461 0.93737 0.84855 0.23752 0.23506 0.12442 1.17436 0.81390 0.75930 0.38906 0.86043 0.91412 0.81013 0.12639 -0.04204 0.18943 1.17434 0.81394 0.74851 0.55575 0.94414 0.89497 0.79171 0.20214 0.00358 0.20062 1.17445 0.81422 0.78539 0.22988 0.80683 0.88330 0.81632 0.01186 0.13840 0.16952 1.17439 0.81398 0.75350 0.55458 0.89010 0.81584 0.90574 0.17811 0.15326 0.11322 1.17437 0.81401 0.74979 0.57242 0.87416 0.81750 0.92625 0.09023 0.18692 0.21488 1.17437 0.81402 0.75183 0.55534 0.93502 0.89691 0.78425 0.09890 0.10401 0.22857 1.17447 0.81396 0.74413 0.67450 0.79124 0.89937 0.84715 -0.04159 0.00612 0.22413 1.17438 0.81409 0.75252 0.53681 0.89748 0.92702 0.79221 -0.05366 0.16001 0.22643 1.17441 0.81413 0.75484 0.53147 0.86659 0.81423 0.92484 0.03834 0.16465 0.15296 1.17441 0.81412 0.75373 0.53395 0.88355 0.81317 0.90922 0.16410 0.16895 0.02574 1.17431 0.81432 0.73309 0.62713 0.77919 0.95140 0.90317 0.08171 0.19363 0.10645 1.17443 0.81415 0.75588 0.54029 0.87961 0.81870 0.90214 0.12644 0.20644 0.01945 1.17426 0.81439 0.72790 0.67156 0.91652 0.91807 0.86997 0.21154 0.20968 0.13568 0.50873 0.26179 0.50873 0.25301 0.50923 0.23801 0.51062 0.21392 0.51387 0.23387 0.51788 0.23953 0.51239 0.23231 0.51198 0.23456 0.49156 0.18865 0.51583 0.25628 0.51601 0.25689 0.50862 0.22926 0.51488 0.27190 0.51567 0.25417 0.51039 0.28401 0.50894 0.25282 0.50891 0.27343 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.076633 -0.299138 -0.115038 -0.358778 0.050002 0.346330 0.418973 -0.745929 0.004935 -0.329713 0.169841 -0.352731 -0.420539 -0.343230 -0.133496 -0.227279 -0.236448 -0.240942 -0.364426 -0.237519 -0.649576 0.229473 0.238256 0.252759 0.275456 0.252264 0.242592 0.255291 0.253454 0.319786 0.227890 0.227108 0.262117 0.213215 0.230161 0.205601 0.238244 0.217669 0.00000 9.11293515e-01 -1.35390718e+00 4.49952931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3163 -3.4413 1.1437 4.3030 -116.5686 -130.5162 -125.8002 5.1435 -3.0536 0.3551 7.7264 -6.2212 -1.5052 5.1435 -3.0536 0.3551 95.8967 -47.6507 23.0200 28.6708 -85.9243 21.0608 1.1396 -34.2992 -7.4653 -15.8957 -4801.4133 -3752.6295 -878.4332 117.7823 -160.0752 176.8722 183.3916 -153.7844 221.8663 -1426.9455 -1015.2029 -760.8685 59.9453 -39.2619 52.0132 0 -1301.6022533 6.602E-9 9.305E-6 5.7443683,-4.6253047,-1.1190635,3.8240373,-2.2702431,0.2639744 C01 [X(C17H17Cl1N2O1)] 0.9112935 -1.3539072 0.4499529 @ -0.000011625 0.000002645 -0.000013754 -0.000026724 -0.000018702 -0.000003229 -0.000018676 -0.000003771 -0.000004753 0.000003969 0.000028551 0.000019413 0.000008151 0.000012099 0.000004341 0.000005080 -0.000011098 -0.000005170 -0.000018914 -0.000006379 0.000008918 -0.000005464 0.000006553 -0.000005197 0.000010306 0.000002891 0.000007508 -0.000006122 0.000007462 -0.000008387 0.000043156 0.000020147 -0.000005309 0.000004587 -0.000002311 0.000001078 0.000012218 -0.000001143 -0.000001944 -0.000000854 -0.000003806 -0.000004597 0.000016432 -0.000011320 -0.000003629 -0.000005924 -0.000000440 -0.000007939 0.000005610 -0.000004695 -0.000004399 -0.000002084 -0.000003524 -0.000003984 -0.000026366 -0.000003484 0.000022775 0.000002324 -0.000001977 0.000003953 0.000010490 0.000010068 -0.000005005 -0.000003646 0.000002262 -0.000006289 -0.000001020 0.000004881 0.000005244 -0.000003278 0.000003084 0.000001745 0.000000932 -0.000000832 -0.000006177 0.000001388 -0.000001660 -0.000000355 -0.000005645 0.000003161 -0.000004979 -0.000001720 0.000000441 -0.000004575 0.000000468 -0.000003371 -0.000010205 0.000000363 -0.000002831 0.000006248 0.000004616 -0.000005764 0.000001910 0.000000110 -0.000000322 -0.000002747 -0.000006167 -0.000003740 0.000002175 -0.000003445 -0.000000825 0.000005879 0.000003835 -0.000004722 -0.000000115 0.000007658 -0.000000615 0.000011315 0.000002918 -0.000003602 0.000007729 0.000003065 -0.000003313 0.000002508 283.6476999999998 AuxInfo=1/0/N:21,8,19,20,17,18,12,13,16,14,10,7,15,6,9,11,5,1,4,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:38ClON2NCC3C3CC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s3s6;s6;s2s3s4;s7;s7;s9;s1s10;s14s15;s12;s13;s4;s17s18;s19;s8;s8;s8;s10;s12;s13;s14;s16;s4;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000030768 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6476999999998 0 1 AuxInfo=1/0/N:21,8,19,20,17,18,12,13,16,14,10,7,15,6,9,11,5,1,4,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:38ClON2NCC3C3CC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s3s6;s6;s2s3s4;s7;s7;s9;s1s10;s14s15;s12;s13;s4;s17s18;s19;s8;s8;s8;s10;s12;s13;s14;s16;s4;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19138.inp" -scrdir="/scratch/" chk=000030768-Freq.chk nprocshared=8 mem=21GB #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 000030768 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000051 0.133281 0.027890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.6030864413 252 584 252 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:21,8,19,20,17,18,12,13,16,14,10,7,15,6,9,11,5,1,4,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:38ClON2NCC3C3CC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s3s6;s6;s2s3s4;s7;s7;s9;s1s10;s14s15;s12;s13;s4;s17s18;s19;s8;s8;s8;s10;s12;s13;s14;s16;s4;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.527070 0.000000 6.058489 2.432310 0.000000 8.140286 2.287761 2.370705 0.000000 5.366121 1.527336 2.901357 3.638271 0.000000 4.109703 2.481002 2.488259 4.151592 1.536763 0.000000 5.558772 2.409496 4.273363 4.693819 1.530780 2.558731 0.000000 5.996894 2.462692 3.444710 4.023836 1.543506 2.521528 2.586939 0.000000 4.644235 2.792167 1.414892 3.627512 2.539292 1.430281 3.801104 3.268295 0.000000 2.796056 3.767957 3.768821 5.552524 2.575929 1.410086 3.003444 3.398903 2.463980 0.000000 6.776644 1.412725 1.317475 1.372606 2.477947 2.785588 3.699805 3.077164 2.330347 4.186643 0.000000 5.826820 2.837682 4.676043 4.956770 2.540512 3.179970 1.419140 3.881735 4.241288 3.522755 4.072513 0.000000 5.970698 3.610722 5.477252 5.829784 2.580655 3.605885 1.415099 2.957416 4.945666 3.727686 4.905032 2.440039 0.000000 4.109970 4.192186 2.440890 4.788980 3.844167 2.456077 4.974907 4.485893 1.419020 2.832319 3.609628 5.305103 6.053248 0.000000 1.829333 4.872729 4.229239 6.340117 3.852771 2.427658 4.389858 4.566843 2.814902 1.407373 4.982363 4.744977 5.108138 2.425249 0.000000 2.799798 5.067663 3.739551 6.047595 4.370182 2.837895 5.225989 5.032166 2.460436 2.463372 4.778761 5.529253 6.133384 1.409650 1.409306 0.000000 6.465264 4.171399 6.080593 6.228643 3.846683 4.476883 2.458279 5.035682 5.601032 4.544148 5.444340 1.409845 2.821141 6.576553 5.704641 6.635274 0.000000 6.591187 4.736210 6.720173 6.949552 3.876233 4.790041 2.457654 4.366286 6.153874 4.703445 6.097126 2.819316 1.414567 7.194915 6.008306 7.146061 2.442335 0.000000 8.934335 3.685623 2.911321 1.472188 4.952317 5.181200 6.090049 5.274584 4.311208 6.549976 2.499445 6.277146 7.263492 5.170741 7.110026 6.543917 7.552465 8.396257 0.000000 6.825068 4.966695 6.980455 7.125494 4.375490 5.150318 2.845380 5.236783 6.434390 5.055356 6.327319 2.448969 2.450681 7.426750 6.276324 7.372373 1.415488 1.411890 8.527783 0.000000 9.456765 4.446583 3.772272 2.515707 5.809630 5.923832 6.747958 6.434522 5.032904 7.210338 3.419313 6.612941 8.028423 5.736545 7.683223 7.062044 7.779515 9.019592 1.544464 8.914693 0.000000 5.516112 3.442195 4.201643 5.088385 2.191657 2.789206 2.910625 1.103834 3.713870 3.218807 4.056916 4.289093 2.896277 4.713761 4.327431 4.979017 5.303456 4.257971 6.290269 5.296297 7.450950 0.000000 6.995199 2.704171 4.157653 4.127789 2.192738 3.488679 2.820432 1.103702 4.219675 4.375576 3.485482 4.093829 2.930352 5.509493 5.614581 6.110937 5.104582 4.233311 5.450758 5.167455 6.631149 1.800359 0.000000 6.256461 2.695464 2.919210 3.637382 2.180559 2.732341 3.524277 1.103698 2.982030 3.764879 2.766164 4.692980 4.049617 4.122164 4.698828 4.866162 5.949473 5.459955 4.686093 6.274884 5.978812 1.779173 1.795367 0.000000 2.921564 4.156660 4.663633 6.188372 2.802810 2.180517 2.702220 3.554813 3.459379 1.094218 4.863232 3.266459 3.078368 3.926468 2.176746 3.450908 4.030833 3.876779 7.318842 4.296711 7.985098 3.187859 4.386140 4.181746 0.000000 5.880680 2.592943 4.131925 4.426168 2.718324 3.066486 2.173626 4.214846 3.812619 3.595437 3.583005 1.094705 3.429674 4.821592 4.640783 5.187105 2.176800 3.914007 5.617437 3.441993 5.775555 4.770118 4.533114 4.820935 3.642888 0.000000 6.139013 3.969240 5.638718 6.049699 2.808874 3.833679 2.183778 2.585221 5.124399 3.960328 5.134123 3.438871 1.094617 6.212602 5.295057 6.295548 3.915628 2.168209 7.458617 3.434559 8.398461 2.257546 2.482940 3.667516 3.348979 4.342601 0.000000 4.982762 4.794203 2.635879 4.892496 4.700307 3.439307 5.914333 5.254619 2.163521 3.926156 3.925173 6.192971 7.042069 1.094064 3.426716 2.183196 7.489870 8.207696 4.953327 8.409271 5.436134 5.569921 6.230101 4.718553 5.020333 5.599850 7.185201 0.000000 2.927811 6.127779 4.621557 6.959421 5.463497 3.931666 6.291983 6.076410 3.454570 3.450578 5.746377 6.538048 7.165573 2.182443 2.178673 1.093844 7.585230 8.131504 7.309378 8.325003 7.748683 5.967211 7.165061 5.851554 4.347996 6.161755 7.312619 2.531112 0.000000 8.694404 2.353694 3.250898 1.020665 3.802686 4.626685 4.605655 4.162030 4.368502 6.002790 2.040809 4.820058 5.641521 5.626428 6.941541 6.807944 5.968841 6.656447 2.172871 6.802307 2.967177 5.263591 4.010623 3.969664 6.492859 4.390977 5.899162 5.828862 7.769565 0.000000 6.960645 4.831707 6.626255 6.700010 4.713552 5.198870 3.448045 6.005894 6.187915 5.247122 6.003496 2.173498 3.916802 7.074159 6.268904 7.123902 1.095673 3.436686 7.931652 2.180734 7.949543 6.329335 6.091656 6.857322 4.811517 2.505138 5.011301 7.927047 8.010465 6.429367 0.000000 7.166216 5.681920 7.645283 7.859709 4.755029 5.672193 3.446337 4.985628 7.059022 5.489631 7.030525 3.915018 2.176564 8.072645 6.753194 7.952825 3.437665 1.095722 9.318358 2.178112 10.011972 4.717794 4.755981 6.088050 4.579300 5.009703 2.488322 9.102478 8.911381 7.534490 4.345687 0.000000 8.436800 3.954727 2.466470 2.076431 4.977194 4.926714 6.275886 5.221805 3.841905 6.234971 2.578247 6.564626 7.453371 4.490527 6.618675 5.896474 7.911890 8.668983 1.102169 8.875089 2.185124 6.136507 5.582547 4.482647 7.106693 5.905598 7.574828 4.127097 6.576740 2.998155 8.338901 9.583570 0.000000 9.854781 4.368124 3.802429 2.102527 5.628890 6.019661 6.762218 5.713986 5.212680 7.412774 3.300211 7.049691 7.825172 6.099840 8.025995 7.479002 8.293032 8.968117 1.106375 9.180678 2.190742 6.741877 5.731078 5.068861 8.139543 6.479134 7.927485 5.862006 8.245525 2.472871 8.712536 9.829400 1.787263 0.000000 7.545435 6.020988 8.048510 8.134066 5.471154 6.207816 3.941116 6.302783 7.489930 6.020010 7.382523 3.442526 3.444532 8.437032 7.173286 8.311498 2.183470 2.180004 9.527282 1.095736 9.842029 6.317166 6.183887 7.353337 5.203339 4.348630 4.338065 9.423146 9.223043 7.761746 2.515745 2.512712 9.912353 10.171383 0.000000 10.082337 4.625989 4.505165 2.807859 6.099794 6.428565 6.849013 6.763687 5.728029 7.723715 3.870092 6.605693 8.085639 6.565291 8.329877 7.843986 7.650338 8.965730 2.204735 8.777093 1.105629 7.825324 6.807226 6.435807 8.394477 5.796380 8.518355 6.377402 8.590307 2.871428 7.750829 9.947210 3.112334 2.562504 9.641869 0.000000 8.708794 4.253419 3.448466 2.791515 5.515426 5.426875 6.389489 6.354783 4.517217 6.611113 3.281475 6.115179 7.744333 5.101176 6.989746 6.352852 7.269074 8.689682 2.189088 8.486898 1.103840 7.310617 6.685661 5.978938 7.410064 5.181104 8.203208 4.820889 7.001519 3.345313 7.367078 9.725787 2.522765 3.106015 9.400394 1.791963 0.000000 10.177145 5.484441 4.510188 3.461473 6.796340 6.802703 7.803133 7.344336 5.776677 8.063733 4.355857 7.685671 9.084686 6.302427 8.412570 7.649949 8.860222 10.103800 2.187879 10.008461 1.105648 8.338302 7.568620 6.786244 8.899628 6.826030 9.417426 5.827091 8.230598 3.952327 9.007131 11.093411 2.533176 2.524009 10.937162 1.788843 1.790233 0.000000 C17H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.6476999999998 AuxInfo=1/0/N:21,8,19,20,17,18,12,13,16,14,10,7,15,6,9,11,5,1,4,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:38ClON2NCC3C3CC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s3s6;s6;s2s3s4;s7;s7;s9;s1s10;s14s15;s12;s13;s4;s17s18;s19;s8;s8;s8;s10;s12;s13;s14;s16;s4;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3039496 0.2263509 0.1478704 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= 13530 NPrTT= 68387 LenC2= 11903 LenP2D= 37874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1301.24404216248 -1301.30883586275 -0.064793700266 -1301.51959385967 -0.210757996916 -1300.66202210457 0.857571755096 -1301.49731176118 -0.835289656610 -1301.60170724757 -0.104395486385 -1301.60202060526 -0.000313357697 -1301.60219141848 -0.000170813219 -1301.60222038532 -0.000028966839 -1301.60224579648 -0.000025411160 -1301.60224541585 0.000000380629 -1301.60224618904 -0.000000773190 -1301.60224636723 -0.000000178183 -1301.60224639822 -0.000000030996 -1301.60224639997 -0.000000001744 -1301.60224640018 -0.000000000216 -1301.60224640013 0.000000000051 -1301.60224640 17 1.296062044216e+03 -6.510366542302e+03 2.183099165245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 2818572288 MDV= 2310239826 LenX= 2310239826 LenY= 2310175881 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227691. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.60D+02 1.25D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.25D+02 2.58D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.50D-01 1.42D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 7.17D-04 2.29D-03. 85 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.78D-07 2.17D-05. 10 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.19D-11 1.91D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.65D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.601 -1.698 224.491 0.946 -4.661 148.982 494.971 -10.396 411.086 1.977 -15.742 273.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2848S Mon May 1 15:41:04 2017 -100.69237 -18.79989 -14.03042 -13.98066 -10.02194 -9.98918 -9.95600 -9.94126 -9.93811 -9.92215 -9.91988 -9.91378 -9.91288 -9.91265 -9.91219 -9.91188 -9.91069 -9.90836 -9.90464 -9.89801 -9.89258 -9.17139 -6.99707 -6.98343 -6.98319 -0.98891 -0.87081 -0.83603 -0.79778 -0.78566 -0.75451 -0.72708 -0.69098 -0.68219 -0.67967 -0.66546 -0.65226 -0.60260 -0.58458 -0.56245 -0.55846 -0.54860 -0.52614 -0.51434 -0.48474 -0.47117 -0.45657 -0.44133 -0.43212 -0.41846 -0.41129 -0.40316 -0.40249 -0.39266 -0.38674 -0.38138 -0.37818 -0.37302 -0.36879 -0.35219 -0.34590 -0.34007 -0.33872 -0.33196 -0.32804 -0.32344 -0.31231 -0.31044 -0.30377 -0.30178 -0.28704 -0.25932 -0.24644 -0.23759 -0.23220 -0.22970 -0.22371 -0.21289 -0.17650 -0.05437 -0.04812 -0.04389 -0.03821 -0.00630 0.01809 0.04747 0.06345 0.08228 0.09264 0.09479 0.10138 0.10450 0.10693 0.11459 0.11847 0.12827 0.13352 0.13812 0.14628 0.14679 0.15439 0.15751 0.15885 0.16109 0.16680 0.16887 0.17037 0.17664 0.18709 0.19551 0.20000 0.20260 0.21492 0.22340 0.23042 0.23231 0.24597 0.24775 0.25547 0.26172 0.26785 0.27309 0.27703 0.28403 0.28685 0.28708 0.29458 0.30900 0.31348 0.32511 0.32831 0.33400 0.33916 0.34553 0.35295 0.35688 0.36126 0.36599 0.37146 0.37256 0.37823 0.38481 0.39405 0.39874 0.40640 0.40753 0.41447 0.41623 0.42366 0.42865 0.43213 0.44069 0.44465 0.45633 0.46847 0.47860 0.49190 0.49435 0.50231 0.50560 0.51150 0.53653 0.54261 0.54568 0.55219 0.57627 0.58452 0.60889 0.61400 0.61979 0.62730 0.62756 0.64398 0.65409 0.66533 0.67907 0.69339 0.70544 0.70663 0.71749 0.74911 0.76475 0.78522 0.79749 0.82277 0.83906 0.84268 0.87796 0.88876 0.90016 0.90936 0.91918 0.92751 0.92985 0.95562 0.97033 0.97122 0.97349 0.99290 1.01706 1.03237 1.04117 1.05242 1.06650 1.08002 1.08310 1.09603 1.10041 1.11723 1.12456 1.13441 1.15134 1.17266 1.19213 1.19805 1.23641 1.26536 1.30092 1.31426 1.33032 1.36398 1.39611 1.44709 1.47147 1.50571 1.52721 1.79781 5.88663 5.91816 5.92202 8.82895 22.28456 22.37969 22.43642 22.51822 22.53933 22.55498 22.56427 22.59156 22.61837 22.62059 22.64784 22.67840 22.69155 22.70008 22.71629 22.77472 22.79483 31.49079 31.58203 41.55979 217.73219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.076575 -0.299111 -0.114976 -0.358981 0.049914 0.346208 0.418922 -0.746113 0.004657 -0.329678 0.170090 -0.352562 -0.420385 -0.343033 -0.133583 -0.227151 -0.236409 -0.240999 -0.364285 -0.237520 -0.649564 0.229512 0.238293 0.252792 0.275450 0.252230 0.242550 0.255231 0.253419 0.319793 0.227862 0.227100 0.262071 0.213198 0.230147 0.205596 0.238245 0.217645 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N C C C C C C C C C C C C C C C C C -0.076575 -0.299111 -0.114976 -0.039188 0.049914 0.346208 0.418922 -0.025516 0.004657 -0.054229 0.170090 -0.100332 -0.177835 -0.087802 -0.133583 0.026268 -0.008546 -0.013899 0.110984 -0.007374 0.011921 0.00000 1.14139045e+00 -1.23231746e+00 2.09008544e-01 2.74601245e+02 -1.69815794e+00 2.24491495e+02 9.45870475e-01 -4.66123230e+00 1.48981876e+02 -8.6869 -5.2497 -0.0008 0.0011 0.0017 4.0358 5.0648 25.2838 41.6447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.3886 25.2030 41.6078 46.2931 54.3582 107.2283 118.1301 130.3598 171.5352 182.4210 197.8302 241.1420 251.5426 268.8984 279.4587 299.2137 318.0993 346.7301 369.6939 385.7338 400.6471 420.5219 442.2427 471.1153 484.5607 507.5723 519.5861 556.9705 588.0377 599.0893 613.8790 619.0037 666.4651 677.7503 702.2342 738.5789 751.1554 766.3073 786.5095 796.0978 832.3972 838.9376 852.9021 878.0585 890.9753 896.4124 929.6505 939.7880 953.2401 978.2606 991.3743 997.8478 1022.6914 1030.5511 1057.1925 1070.7408 1074.9289 1082.7779 1094.0144 1112.1288 1122.8181 1138.7455 1174.2944 1190.9020 1193.9877 1210.0001 1251.0871 1263.8963 1292.6263 1305.8359 1320.5452 1355.3221 1362.6563 1381.6504 1384.3883 1386.5089 1404.9262 1435.1392 1457.6718 1463.4865 1467.9733 1470.1308 1476.5292 1480.7466 1485.3001 1500.5263 1562.9194 1592.5824 1593.9216 1614.3256 1637.4613 2982.6777 2991.9599 3006.6724 3071.2222 3087.2149 3091.2528 3098.0318 3101.0284 3126.2554 3135.6763 3149.4788 3154.6623 3157.0608 3157.6266 3168.6328 3175.8741 3571.2726 2.5195 3.8051 3.9471 7.2922 5.7974 4.6214 3.4451 3.7028 6.3611 4.1830 2.7182 1.6881 3.2698 3.4851 2.4709 1.3101 6.9966 4.0777 4.6212 4.8651 2.8042 3.0016 4.5932 3.8526 4.2533 1.3699 3.2248 3.7699 4.6121 3.9113 5.9549 6.1235 9.2625 5.1889 1.6843 5.2799 3.5224 1.9108 3.3056 1.6806 1.5695 3.1377 1.2638 2.8770 1.4713 2.3225 1.4647 3.7665 1.3504 1.3908 6.1556 1.3192 2.8342 2.6012 2.3295 2.2524 2.5814 1.9924 1.7284 2.0634 1.8423 1.7673 1.0528 2.6851 1.1835 2.6895 1.4366 3.7239 1.2544 2.2297 1.3275 1.3260 5.9073 8.4939 1.2439 1.2172 3.8515 2.1761 2.2860 1.0726 1.1257 1.0732 1.1056 1.0637 2.2444 1.8546 8.1255 6.6953 7.0414 6.0720 9.1082 1.0356 1.0351 1.0655 1.0994 1.0974 1.0994 1.1013 1.1021 1.0847 1.0882 1.0924 1.0883 1.0922 1.0954 1.1010 1.0973 1.0768 0.0000 0.0014 0.0040 0.0092 0.0101 0.0313 0.0283 0.0371 0.1103 0.0820 0.0627 0.0578 0.1219 0.1485 0.1137 0.0691 0.4171 0.2888 0.3721 0.4265 0.2652 0.3127 0.5293 0.5038 0.5884 0.2079 0.5129 0.6890 0.9396 0.8271 1.3222 1.3824 2.4240 1.4043 0.4894 1.6970 1.1710 0.6611 1.2048 0.6276 0.6407 1.3011 0.5417 1.3069 0.6881 1.0995 0.7458 1.9599 0.7230 0.7842 3.5645 0.7739 1.7465 1.6277 1.5340 1.5215 1.7573 1.3763 1.2188 1.5036 1.3685 1.3503 0.8554 2.2437 0.9941 2.3200 1.3248 3.5049 1.2349 2.2401 1.3639 1.4351 6.4626 9.5533 1.4046 1.3787 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