Gaussian 09 GINC-KIMIK2027 CBGUSER 000246470 EM64L-G09RevD.01 25-Jan-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 240.17269999999985 0 1 AuxInfo=1/0/N:18,14,15,7,8,16,17,10,11,6,12,5,13,9,19,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:33OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;;s4;s12;s12;s13s14;s13s15;s12;s1s2s6;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11375.inp" -scrdir="/scratch/" chk=000246470.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246470 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 33 19 4 9 13 6 7 8 19 20 21 10 22 11 23 10 11 24 25 14 15 18 16 17 16 26 17 27 28 29 30 31 32 1.3769 0.9952 1.207 1.2557 1.4437 1.4399 1.5047 1.4027 1.4042 1.5016 1.1171 1.1162 1.395 1.0893 1.393 1.0943 1.4066 1.4095 1.0921 1.092 1.4056 1.4057 1.493 1.4082 1.4096 1.3931 1.0888 1.3932 1.0887 1.0922 1.0915 1.0985 1.0986 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 3 6 6 7 5 5 5 19 19 20 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 14 14 15 4 4 16 12 12 16 12 12 17 13 13 14 13 13 15 12 12 12 30 30 31 1 1 2 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 19 19 19 33 9 13 7 8 8 19 20 21 20 21 21 10 22 22 11 23 23 10 11 11 9 24 24 9 25 25 15 18 18 16 17 17 16 26 26 17 27 27 14 28 28 15 29 29 30 31 32 31 32 32 2 6 6 112.8984 117.6197 117.9349 119.6642 120.3083 120.0126 112.2799 109.3465 111.2422 108.6574 109.7851 105.2585 120.1287 120.3869 119.4841 120.2596 119.8025 119.9326 125.3204 114.5098 120.157 119.7891 120.3033 119.9076 119.6525 120.5006 119.8469 119.5536 120.2201 120.2219 125.5194 114.467 120.0121 120.4344 119.9266 119.639 120.4751 119.9024 119.6226 119.803 119.8202 120.3767 119.7217 119.7574 120.5209 112.445 112.4199 110.6392 106.8841 107.0729 107.0611 119.9351 109.4247 130.6207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 9 4 4 3 3 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 20 20 21 21 5 5 22 22 5 5 23 23 3 3 11 11 3 3 10 10 15 15 18 18 14 14 18 18 14 14 14 15 15 15 4 4 17 17 4 4 16 16 12 12 26 26 12 12 27 27 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 4 9 9 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 19 19 19 19 19 19 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 6 13 10 11 16 17 19 20 21 19 20 21 10 22 10 22 11 23 11 23 1 2 1 2 1 2 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 16 26 16 26 17 27 17 27 30 31 32 30 31 32 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 29 1.3206 179.8781 -179.6324 11.4154 -169.8936 3.9725 -176.4626 -131.2018 108.1168 -7.7156 50.2041 -70.4773 173.6903 -178.3913 1.7824 0.207 -179.6193 178.3459 -2.4846 -0.2433 178.9262 123.1713 -58.4756 -115.7504 62.6027 -1.1264 177.2266 -0.0111 -179.9106 179.8168 -0.0827 0.0827 179.9842 -179.0858 0.8157 178.4729 -1.6272 -0.1496 179.7503 -178.651 1.4468 0.1137 -179.7884 -0.1553 179.848 -179.3947 0.6085 0.0913 -179.8755 179.3307 -0.6361 -150.9143 -30.2261 89.4139 29.8513 150.5396 -89.8204 179.5542 -0.45 0.0115 -179.9927 -179.6659 0.4033 -0.0748 179.9944 0.1039 -179.8918 -179.8994 0.1049 0.0229 179.9532 179.9899 -0.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8078 LenP2D= 26109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.42D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00053 0.00215 0.00808 0.01148 0.01538 0.01616 0.01849 0.01875 0.01992 0.02010 0.02030 0.02055 0.02062 0.02066 0.02083 0.02093 0.02099 0.02100 0.02119 0.02122 0.02133 0.02173 0.02520 0.04069 0.05429 0.06251 0.06547 0.07017 0.07097 0.09725 0.12887 0.14835 0.15323 0.15897 0.15990 0.15996 0.16001 0.16006 0.16008 0.16018 0.16052 0.16161 0.16399 0.20191 0.21308 0.21949 0.22034 0.22921 0.23074 0.23578 0.24093 0.24684 0.24828 0.25117 0.25542 0.26218 0.29005 0.31067 0.31886 0.32079 0.32696 0.33072 0.33686 0.33809 0.34090 0.34183 0.34518 0.34581 0.34607 0.34633 0.34873 0.34937 0.35039 0.35454 0.36855 0.40442 0.41153 0.41450 0.41610 0.42693 0.44246 0.44525 0.44643 0.44892 0.45609 0.46716 0.46740 0.48277 0.48369 0.49868 0.70500 0.90929 RFO step: Lambda=-4.92407520D-09. 1 2 3 0.00149542 0.00000374 0.00000000 0.00000361 0.00000002 0.00000002 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 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 2.64820 1.88269 2.36184 2.47549 2.70860 2.70354 2.89070 2.68492 2.68113 2.87755 2.08763 2.08011 2.65691 2.07198 2.66063 2.07052 2.68981 2.68342 2.06756 2.06902 2.69465 2.68062 2.86678 2.69370 2.68092 2.65237 2.07355 2.66449 2.07142 2.06792 2.06944 2.08468 2.09166 2.09027 1.90860 1.99664 2.00090 2.10200 2.10190 2.07928 1.93735 1.91985 1.93042 1.86820 1.90534 1.90131 2.11120 2.08194 2.09004 2.09901 2.08732 2.09679 2.18358 2.01251 2.08709 2.08851 2.12241 2.07227 2.10127 2.11867 2.06324 2.06439 2.10273 2.11605 2.18464 2.01370 2.08484 2.11958 2.07638 2.08723 2.10954 2.08468 2.08897 2.08869 2.07108 2.12341 2.09933 2.06381 2.12005 1.94841 1.93948 1.94259 1.88023 1.88378 1.86585 2.13498 1.94187 2.20620 0.02993 -3.09525 3.13647 -0.00580 3.13947 -0.00618 3.13663 -1.99117 2.22766 0.12656 1.14740 -0.91695 -3.01805 -3.13879 0.00554 0.00578 -3.13308 3.13993 -0.01373 -0.00464 3.12488 1.75589 -1.36847 -2.43194 0.72689 -0.37650 2.78233 -0.00273 3.14039 3.13612 -0.00394 0.00050 3.14144 -3.12895 0.01198 -3.13926 0.00085 -0.00148 3.13863 3.14073 -0.00022 0.00259 -3.13836 -0.00198 3.13981 3.13440 -0.00700 0.00226 -3.13993 -3.13407 0.00692 3.06589 -1.11776 0.95969 -0.08108 2.01846 -2.18728 -3.13957 0.00217 0.00076 -3.14069 3.13998 -0.00198 -0.00047 3.14075 0.00049 -3.14126 -3.14130 0.00014 -0.00107 3.14090 3.14112 -0.00009 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 -0.00009 0.00004 -0.00007 0.00006 0.00001 0.00012 0.00007 -0.00007 0.00005 -0.00010 0.00001 0.00006 0.00000 -0.00002 0.00001 -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 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00009 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00022 0.00016 -0.00014 0.00023 -0.00007 -0.00001 -0.00005 0.00006 0.00004 0.00005 -0.00002 -0.00003 -0.00008 -0.00003 -0.00007 -0.00009 -0.00012 -0.00015 -0.00008 -0.00010 -0.00013 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 -0.00064 -0.00063 -0.00061 -0.00060 -0.00061 -0.00060 -0.00004 0.00000 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00006 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00022 -0.00027 -0.00075 -0.00080 0.00023 0.00027 0.00076 0.00080 -0.00486 -0.00516 -0.00529 -0.00540 -0.00570 -0.00583 -0.00002 0.00011 0.00002 0.00015 0.00003 -0.00012 -0.00001 -0.00016 0.00010 -0.00004 0.00015 0.00001 -0.00012 0.00003 -0.00016 -0.00001 2.64826 1.88269 2.36182 2.47550 2.70860 2.70354 2.89069 2.68492 2.68113 2.87755 2.08763 2.08011 2.65691 2.07198 2.66062 2.07052 2.68982 2.68342 2.06756 2.06902 2.69468 2.68059 2.86677 2.69372 2.68090 2.65235 2.07356 2.66451 2.07141 2.06791 2.06944 2.08465 2.09174 2.09021 1.90857 1.99662 2.00092 2.10201 2.10190 2.07928 1.93735 1.91987 1.93042 1.86821 1.90530 1.90132 2.11120 2.08194 2.09004 2.09902 2.08733 2.09678 2.18358 2.01251 2.08708 2.08851 2.12240 2.07227 2.10127 2.11867 2.06324 2.06439 2.10267 2.11611 2.18465 2.01369 2.08484 2.11958 2.07638 2.08723 2.10954 2.08467 2.08897 2.08869 2.07109 2.12341 2.09933 2.06380 2.12006 1.94844 1.93926 1.94275 1.88010 1.88401 1.86578 2.13498 1.94182 2.20625 0.02997 -3.09520 3.13645 -0.00583 3.13939 -0.00621 3.13656 -1.99127 2.22754 0.12641 1.14732 -0.91705 -3.01818 -3.13878 0.00556 0.00577 -3.13308 3.13995 -0.01372 -0.00461 3.12492 1.75525 -1.36909 -2.43255 0.72629 -0.37711 2.78173 -0.00276 3.14039 3.13607 -0.00396 0.00049 3.14141 -3.12897 0.01195 -3.13925 0.00083 -0.00142 3.13865 3.14074 -0.00020 0.00256 -3.13838 -0.00220 3.13954 3.13365 -0.00780 0.00249 -3.13966 -3.13331 0.00772 3.06103 -1.12292 0.95440 -0.08648 2.01275 -2.19311 -3.13960 0.00227 0.00077 -3.14054 3.14001 -0.00210 -0.00047 3.14060 0.00059 -3.14130 -3.14115 0.00015 -0.00119 3.14094 3.14096 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.010665 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.309586e-08 Optimization completed on the basis of negligible forces. -- 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 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 33 19 4 9 13 6 7 8 19 20 21 10 22 11 23 10 11 24 25 14 15 18 16 17 16 26 17 27 28 29 30 31 32 1.4014 0.9963 1.2498 1.31 1.4333 1.4307 1.5297 1.4208 1.4188 1.5227 1.1047 1.1007 1.406 1.0964 1.4079 1.0957 1.4234 1.42 1.0941 1.0949 1.4259 1.4185 1.517 1.4254 1.4187 1.4036 1.0973 1.41 1.0961 1.0943 1.0951 1.1032 1.1069 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 3 6 6 7 5 5 5 19 19 20 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 14 14 15 4 4 16 12 12 16 12 12 17 13 13 14 13 13 15 12 12 12 30 30 31 1 1 2 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 19 19 19 33 9 13 7 8 8 19 20 21 20 21 21 10 22 22 11 23 23 10 11 11 9 24 24 9 25 25 15 18 18 16 17 17 16 26 26 17 27 27 14 28 28 15 29 29 30 31 32 31 32 32 2 6 6 109.3546 114.3991 114.6432 120.4358 120.4298 119.1341 111.002 109.9995 110.6047 107.04 109.1679 108.9369 120.9629 119.2863 119.7506 120.2644 119.5946 120.1374 125.1099 115.3085 119.5813 119.6626 121.6051 118.7322 120.3938 121.391 118.2152 118.2808 120.4776 121.2408 125.1707 115.3766 119.4527 121.4431 118.9676 119.5892 120.8677 119.4433 119.689 119.673 118.6643 121.6627 120.2825 118.2476 121.4699 111.6358 111.1242 111.3021 107.7294 107.9325 106.9054 122.3256 111.2611 126.4058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 9 4 4 3 3 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 20 20 21 21 5 5 22 22 5 5 23 23 3 3 11 11 3 3 10 10 15 15 18 18 14 14 18 18 14 14 14 15 15 15 4 4 17 17 4 4 16 16 12 12 26 26 12 12 27 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 19 19 4 9 9 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 19 19 19 19 19 19 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 6 13 10 11 16 17 19 20 21 19 20 21 10 22 10 22 11 23 11 23 1 2 1 2 1 2 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 16 26 16 26 17 27 17 27 30 31 32 30 31 32 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 1.7148 -177.3447 179.7064 -0.3323 179.8782 -0.354 179.7158 -114.0859 127.6353 7.2513 65.7412 -52.5375 -172.9216 -179.8392 0.3172 0.3314 -179.5122 179.9046 -0.787 -0.266 179.0424 100.6051 -78.4074 -139.3396 41.6479 -21.5717 159.4158 -0.1562 179.9311 179.6867 -0.226 0.0289 179.991 -179.2758 0.6863 -179.8662 0.049 -0.085 179.8301 179.9505 -0.0128 0.1485 -179.8148 -0.1132 179.8979 179.5877 -0.4012 0.1294 -179.9049 -179.5691 0.3966 175.6624 -64.0428 54.9861 -4.6456 115.6491 -125.322 -179.8843 0.1241 0.0433 -179.9483 179.9077 -0.1135 -0.0268 179.952 0.0278 -179.9809 -179.9833 0.008 -0.0613 179.9606 179.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 240.17269999999985 AuxInfo=1/0/N:18,14,15,7,8,16,17,10,11,6,12,5,13,9,19,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:33OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;;s4;s12;s12;s13s14;s13s15;s12;s1s2s6;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238593 0.000000 7.417617 6.614972 0.000000 8.112299 7.575961 1.255727 0.000000 3.464653 3.100279 4.237209 5.005355 0.000000 2.350687 2.464107 5.740922 6.490060 1.504669 0.000000 4.300017 4.402235 3.783535 4.235531 1.402659 2.514072 0.000000 4.209690 3.048843 3.694256 4.721827 1.404177 2.523534 2.430946 0.000000 6.028576 5.334731 1.443736 2.311316 2.797907 4.302273 2.423690 2.422750 0.000000 5.534892 5.366597 2.531974 2.848193 2.424458 3.798406 1.395047 2.805270 1.406564 0.000000 5.463941 4.320902 2.399884 3.536616 2.425557 3.803999 2.807739 1.392956 1.409499 2.440709 0.000000 12.267819 11.544888 5.013621 4.240480 9.194948 10.694089 8.470566 8.693509 6.412217 7.077947 7.347048 0.000000 9.503589 8.863421 2.311786 1.439923 6.403325 7.898282 5.673172 5.993715 3.642429 4.284574 4.705353 2.804976 0.000000 11.587192 10.655222 4.234452 3.780831 8.469717 9.971857 7.924076 7.802861 5.677373 6.565413 6.420828 1.405608 2.423531 0.000000 11.677529 11.198999 4.726531 3.691223 8.681739 10.151226 7.792948 8.381500 5.994448 6.407672 7.117109 1.405660 2.423883 2.429135 0.000000 10.216831 9.292186 2.847615 2.532261 7.079533 8.580915 6.569857 6.417854 4.290791 5.230988 5.040997 2.429012 1.408163 1.393059 2.804673 0.000000 10.319872 9.914047 3.541298 2.396164 7.333067 8.789681 6.410354 7.113292 4.704296 5.030691 5.906244 2.429665 1.409590 2.805620 1.393191 2.440395 0.000000 13.747676 12.995208 6.487541 5.732784 10.683605 12.183774 9.960762 10.154155 7.896592 8.567312 8.794918 1.492963 4.297891 2.513392 2.513460 3.794849 3.795337 0.000000 1.376852 1.207034 6.467388 7.298746 2.496421 1.501614 3.648319 2.997815 5.082595 4.805978 4.330178 11.425011 8.666400 10.642989 10.946010 9.260044 9.608539 12.902740 0.000000 3.060763 2.839405 6.173137 6.988083 2.150716 1.117089 3.161464 2.898322 4.776577 4.367387 4.179086 11.127891 8.362411 10.344540 10.650667 8.958049 9.311356 12.605779 2.139155 0.000000 2.350576 3.311844 6.254019 6.829579 2.174122 1.116159 2.613772 3.451251 4.818849 4.006585 4.598435 11.069171 8.266015 10.466563 10.399129 9.091299 9.013203 12.561219 2.152977 1.774818 0.000000 4.281518 4.889863 4.676165 4.926634 2.167866 2.723507 1.089261 3.420614 3.408922 2.151385 3.896992 9.102226 6.348248 8.681666 8.297141 7.366867 6.907316 10.578214 3.931239 3.371449 2.352781 0.000000 4.103333 2.426435 4.558160 5.668299 2.167198 2.730290 3.421121 1.094336 3.416598 3.899502 2.158507 9.480290 6.862905 8.496442 9.271877 7.136717 8.048420 10.912164 2.770991 2.914997 3.809032 4.323579 0.000000 6.321301 6.377232 2.795550 2.609515 3.416452 4.675195 2.162520 3.897401 2.168662 1.092150 3.429351 6.659232 3.964811 6.352365 5.820317 5.115394 4.434050 8.122992 5.733852 5.246865 4.687024 2.482242 4.991622 0.000000 6.212417 4.766405 2.578229 3.819601 3.418543 4.684422 3.899691 2.162588 2.170512 3.428311 1.091981 7.155192 4.733609 6.082161 7.131804 4.762559 6.051377 8.541213 5.018250 4.968575 5.568902 4.988934 2.493288 4.328365 0.000000 12.219292 11.123137 4.926735 4.675562 9.108649 10.597618 8.687215 8.314932 6.356632 7.366399 6.924385 2.165213 3.409602 1.088771 3.416712 2.150856 3.894390 2.722390 11.210446 10.915743 11.171345 9.505833 8.906827 7.254766 6.434042 0.000000 12.371445 12.035431 5.666768 4.546710 9.457078 10.896397 8.474067 9.262162 6.854768 7.115528 8.043916 2.164931 3.410141 3.416463 1.088688 3.893359 2.150729 2.722025 11.717828 11.427365 11.059166 8.874828 10.189472 6.412835 8.127232 4.317478 0.000000 9.800530 8.676227 2.604769 2.796904 6.666974 8.143753 6.362830 5.835395 3.973125 5.119712 4.447438 3.420884 2.169239 2.161585 3.896894 1.092239 3.428907 4.673537 8.753343 8.453758 8.766782 7.262677 6.439599 5.229466 3.989838 2.483825 4.985582 0.000000 9.988628 9.819790 3.825108 2.573470 7.134807 8.527886 6.065753 7.121609 4.729227 4.748604 6.046368 3.421698 2.169272 3.897133 2.162650 3.427599 1.091542 4.674630 9.394320 9.104104 8.621016 6.410319 8.123769 3.974114 6.373133 4.985903 2.485663 4.327452 0.000000 14.168720 13.544910 7.090556 6.219757 11.210783 12.700543 10.410567 10.762507 8.457051 9.020621 9.428789 2.165191 4.828276 3.394857 2.689039 4.560603 4.060773 1.098532 13.405575 13.189532 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6.617761 3.859495 6.280426 5.766923 5.030822 4.357050 8.113206 5.656905 5.449733 4.751212 2.523523 5.024605 0.000000 6.184535 5.118498 2.571773 3.872635 3.452487 4.745365 3.914782 2.187911 2.164554 3.438443 1.094880 7.184800 4.754899 6.055072 7.183909 4.730767 6.108295 8.578562 5.190781 4.920736 5.604239 5.011209 2.528408 4.327290 0.000000 11.817849 11.292891 4.881906 4.694084 9.104420 10.621814 8.658754 8.300473 6.303166 7.326587 6.892578 2.180121 3.440349 1.097277 3.434334 2.166789 3.915172 2.748875 11.185573 10.977151 11.169571 9.488255 8.896339 7.193112 6.384489 0.000000 11.987331 12.281364 5.715816 4.580554 9.514941 10.972575 8.485991 9.337995 6.887337 7.118126 8.113945 2.177707 3.443931 3.437720 1.096147 3.926832 2.172697 2.765436 11.741535 11.552474 11.109654 8.877945 10.279290 6.373186 8.198688 4.342558 0.000000 9.388639 8.809110 2.505293 2.782316 6.619696 8.126727 6.290011 5.780684 3.870377 5.035347 4.372836 3.467301 2.173899 2.186311 3.924789 1.094295 3.439741 4.740331 8.694972 8.472183 8.720800 7.201175 6.393715 5.127208 3.903632 2.519900 5.020907 0.000000 9.592367 10.033578 3.872479 2.571102 7.163091 8.570287 6.040819 7.178614 4.749505 4.716591 6.105674 3.459868 2.163904 3.912720 2.190772 3.438663 1.095098 4.747110 9.389160 9.195113 8.635757 6.368696 8.196395 3.885986 6.442173 5.009992 2.524665 4.327601 0.000000 13.865059 13.885380 7.151282 6.273982 11.286211 12.795692 10.422433 10.870867 8.499754 9.019392 9.531602 2.180015 4.891449 3.475872 2.667602 4.646395 4.074499 1.103167 13.501013 13.299165 13.066937 10.952635 11.695169 8.429907 9.362352 3.819219 2.413833 5.620804 4.779234 0.000000 13.630234 13.456434 6.919797 6.283218 11.146991 12.670326 10.445438 10.559917 8.323521 9.051960 9.179731 2.176423 4.873865 2.903582 3.263769 4.222434 4.479970 1.106856 13.217224 13.172103 13.068351 11.097936 11.282254 8.626191 8.852699 2.858574 3.491775 5.004918 5.388162 1.784875 0.000000 13.921542 13.648243 6.907210 6.295766 11.150035 12.675672 10.466966 10.542651 8.319465 9.072949 9.156145 2.178097 4.881759 2.846003 3.320394 4.186894 4.525568 1.106121 13.388495 13.058813 13.069799 11.134525 11.255430 8.664833 8.809509 2.747702 3.580979 4.948991 5.452153 1.786588 1.777830 0.000000 0.996279 2.402861 7.687814 8.342817 4.120952 3.282938 4.791642 4.800840 6.399095 5.904665 5.909354 12.390817 9.661684 11.656059 11.845483 10.309755 10.516346 13.859300 1.970228 4.007159 3.427472 4.745389 4.762091 6.625559 6.637843 12.251160 12.560298 9.849776 10.222732 14.378840 14.047453 14.431044 0.000000 1.5843086 0.1062203 0.1027968 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8080 LenP2D= 26098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.486108976489 -838.485421172245 0.000687804243 -838.712079346780 -0.226658174534 -838.712163939497 -0.000084592717 -838.806148915649 -0.093984976153 -838.819030671768 -0.012881756119 -838.820530785692 -0.001500113924 -838.820839938207 -0.000309152515 -838.820856482849 -0.000016544642 -838.820844192163 0.000012290686 -838.820843891434 0.000000300729 -838.820844445208 -0.000000553774 -838.820844478649 -0.000000033441 -838.820844504611 -0.000000025962 -838.820844507694 -0.000000003083 -838.820844507739 -0.000000000045 -838.820844507784 -0.000000000045 -838.820844508 17 8.355691786542e+02 -4.392268559577e+03 1.499558770427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68202821e-01 -3.08305805e-01 4.05588147e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014495058 -0.000716759 0.027609091 -0.010672107 0.035930633 -0.059505252 0.024994191 0.015750985 -0.046980266 -0.023843046 -0.014535363 0.048059591 0.006241892 -0.001610979 -0.000069567 0.006388729 -0.020170653 0.003960896 -0.001772775 -0.002037030 0.004276312 0.004741140 0.005039255 -0.009225765 -0.016720468 0.002328947 -0.003019329 -0.006893315 -0.004446805 0.009542458 -0.004182799 0.001918612 -0.004305808 -0.007655251 0.001872014 0.001603576 0.015150820 -0.002023469 0.002505145 0.001603248 0.000996803 -0.003720051 -0.002514192 -0.000676873 0.004047424 0.007344411 0.001913597 -0.010422318 0.004867615 -0.002443336 0.005055091 -0.012308591 0.001258093 -0.000425220 0.012746331 -0.026656440 0.039369646 -0.000385583 0.005596280 0.000739302 -0.002538303 0.006589102 -0.007412242 0.003071055 -0.002018883 0.003054528 0.000356774 -0.000346779 0.000129168 -0.003240339 0.000110573 0.000105918 -0.003302391 -0.000203060 -0.000167886 -0.003110109 0.001462277 -0.003860477 -0.003547023 -0.000342901 0.003623049 0.003281668 -0.000093408 -0.000164792 0.003719630 -0.000321634 0.000291909 -0.000665641 -0.000041080 0.004077875 -0.000252728 0.001948130 -0.003636723 -0.002863841 -0.003723893 -0.001188640 -0.002534059 -0.000305957 -0.003946646 0.059505252 0.012997731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.833645593229 -838.833659309330 -0.000013716101 -838.833659251303 0.000000058026 -838.833659321816 -0.000000070513 -838.833659324754 -0.000000002938 -838.833659324870 -0.000000000116 -838.833659324923 -0.000000000053 -838.833659324907 0.000000000016 -838.833659325 8 8.347526809270e+02 -4.375083260812e+03 1.491438792164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 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 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H 1S|2S|33 H 1S|2S 1.13239 0.85935 0.95789 0.88194 1.21390 1.08900 1.13660 0.46098 0.30568 0.36800 1.13255 0.85916 0.97823 0.85036 1.06733 1.18924 1.11698 0.38459 0.36144 0.29167 1.15995 0.82997 0.90156 0.85563 0.94345 0.83452 1.06165 0.09194 0.27298 0.16382 1.15995 0.82997 0.90201 0.85216 0.94746 0.83002 1.06225 0.09193 0.27251 0.16572 1.17443 0.81400 0.75823 0.40318 0.87609 0.78197 0.90947 -0.14295 0.17615 -0.19822 1.17419 0.81416 0.72451 0.71739 0.87686 0.86394 0.96926 0.10213 0.12046 0.25415 1.17440 0.81403 0.75248 0.55900 0.92172 0.77731 0.91164 0.07829 0.24444 0.15238 1.17438 0.81406 0.75168 0.55680 0.92613 0.77620 0.91532 0.07816 0.21618 0.13176 1.17441 0.81402 0.77072 0.36225 0.84634 0.80682 0.92230 0.00395 0.19517 -0.05514 1.17438 0.81406 0.75472 0.54162 0.92958 0.75999 0.92224 0.04597 0.20905 0.13837 1.17441 0.81401 0.75655 0.55439 0.92673 0.75777 0.91934 0.05505 0.22619 0.16002 1.17446 0.81404 0.76249 0.39279 0.90337 0.75504 0.89907 -0.12239 0.16113 -0.18429 1.17440 0.81404 0.77034 0.35475 0.84425 0.81355 0.92152 0.00685 0.19377 -0.05623 1.17439 0.81405 0.75121 0.55895 0.91982 0.78088 0.91127 0.04523 0.23999 0.13225 1.17440 0.81408 0.75254 0.54493 0.92063 0.78323 0.90889 0.12128 0.23618 0.14061 1.17438 0.81406 0.75536 0.53840 0.93165 0.75939 0.91928 0.04028 0.20958 0.15110 1.17442 0.81402 0.75804 0.54526 0.92635 0.75798 0.91692 0.06468 0.22442 0.15500 1.17419 0.81433 0.72336 0.73316 0.87110 0.92616 0.93587 0.14402 0.23005 0.25286 1.17472 0.81395 0.81336 0.24075 0.74215 0.87372 0.79375 0.15936 0.11633 0.05884 0.50529 0.24558 0.50915 0.24792 0.51530 0.24934 0.51268 0.22665 0.50943 0.21489 0.51178 0.23682 0.51527 0.25359 0.51604 0.24960 0.50980 0.21608 0.51212 0.23847 0.51096 0.26260 0.50654 0.25772 0.50725 0.25958 0.47295 0.14849 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.405736 -0.231542 -0.115469 -0.113986 0.447646 -0.617043 -0.385676 -0.340667 0.159144 -0.289982 -0.344460 0.444289 0.162767 -0.328027 -0.396766 -0.293477 -0.337108 -0.805102 0.213067 0.249129 0.242931 0.235362 0.260672 0.275681 0.251405 0.231135 0.234361 0.274121 0.249410 0.226443 0.235744 0.233174 0.378561 0.00000 -5.22966719e-01 -1.50487908e-01 4.92143147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3292 -0.3825 1.2509 1.8649 -82.0529 -110.7399 -106.7342 -3.6823 7.8956 0.1038 17.7894 -10.8976 -6.8918 -3.6823 7.8956 0.1038 -111.7802 5.5882 32.0742 31.5781 5.4040 66.7166 -32.9818 -11.4482 21.4445 34.3998 -10607.4924 -357.3486 -698.3078 -146.9529 609.6299 -105.8976 106.2629 266.9542 56.9970 -1952.2485 -2177.6730 -192.4983 149.7654 165.6859 -90.6545 0 -838.8336593 5.928E-9 6.744E-6 13.2259957,-8.1020853,-5.1239104,-2.7376785,5.8702108,0.0771826 C01 [X(C15H14N2O2)] -0.5229667 -0.1504879 0.4921431 @ 0.000002117 0.000005149 0.000013016 0.000000875 -0.000007374 0.000012060 0.000005414 -0.000000244 -0.000005919 -0.000003874 -0.000002223 0.000004851 0.000002779 0.000001218 0.000004685 -0.000001632 0.000000232 0.000003244 -0.000002221 0.000000512 0.000002170 0.000000009 -0.000002647 0.000003046 -0.000002221 0.000002875 0.000001846 0.000001783 -0.000000651 0.000000681 0.000001966 -0.000003228 0.000000393 -0.000002501 -0.000017357 0.000017074 -0.000000488 -0.000004176 0.000008776 0.000008725 0.000002734 -0.000008463 -0.000009862 0.000006930 -0.000008096 -0.000010808 0.000008916 -0.000004894 0.000011570 0.000011753 -0.000001458 -0.000004975 -0.000029234 0.000002311 -0.000004145 -0.000000238 -0.000023148 -0.000000669 -0.000002324 0.000003461 0.000000999 0.000003053 0.000003926 -0.000000337 0.000003632 0.000002639 0.000000419 -0.000002651 -0.000000203 -0.000000313 0.000002909 0.000001886 0.000000570 -0.000003301 -0.000000255 -0.000000617 -0.000008698 -0.000006382 -0.000000286 -0.000001912 -0.000004788 0.000000104 -0.000004363 -0.000001376 -0.000000390 0.000001529 -0.000000677 0.000006919 0.000013910 -0.000006234 -0.000000071 0.000012864 -0.000007200 0.000001891 0.000009799 -0.000005089 -0.000000727 0.000002608 -0.000001881 240.17269999999985 AuxInfo=1/0/N:18,14,15,7,8,16,17,10,11,6,12,5,13,9,19,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:33OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;;s4;s12;s12;s13s14;s13s15;s12;s1s2s6;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246470 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,14,15,7,8,16,17,10,11,6,12,5,13,9,19,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:33OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;;s4;s12;s12;s13s14;s13s15;s12;s1s2s6;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12596.inp" -scrdir="/scratch/" chk=000246470-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246470 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000102 0.000027 0.126118 0.026080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.918839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.0581321698 218 512 218 67 67 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 33 33 33 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 0 240.17269999999985 AuxInfo=1/0/N:18,14,15,7,8,16,17,10,11,6,12,5,13,9,19,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:33OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;;s4;s12;s12;s13s14;s13s15;s12;s1s2s6;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323581 0.000000 7.115885 6.826975 0.000000 7.732528 7.772761 1.309973 0.000000 3.329174 3.222648 4.271038 5.017153 0.000000 2.414564 2.477870 5.800318 6.521979 1.529691 0.000000 3.951350 4.460155 3.794355 4.195894 1.420801 2.561364 0.000000 4.208028 3.331071 3.719758 4.758079 1.418792 2.559566 2.448361 0.000000 5.768046 5.543512 1.433331 2.306887 2.841443 4.371129 2.446144 2.453930 0.000000 5.160209 5.480428 2.535209 2.793281 2.459864 3.859284 1.405979 2.835109 1.423388 0.000000 5.357008 4.601554 2.410610 3.577457 2.451286 3.854170 2.820225 1.407944 1.420007 2.457242 0.000000 11.881703 11.771564 5.030107 4.280115 9.236770 10.759799 8.475316 8.740544 6.415040 7.070985 7.382944 0.000000 9.097055 9.051477 2.307745 1.430653 6.401864 7.919000 5.625892 6.009727 3.610055 4.223893 4.718216 2.853174 0.000000 11.179497 10.835506 4.198116 3.791637 8.468816 9.997703 7.892129 7.800105 5.630464 6.521328 6.403724 1.425950 2.445981 0.000000 11.286479 11.429858 4.758305 3.718089 8.724772 10.214481 7.791905 8.439515 6.008429 6.396099 7.168626 1.418522 2.453185 2.441774 0.000000 9.812576 9.462595 2.798071 2.535355 7.067313 8.595728 6.525444 6.405881 4.231292 5.173980 5.015307 2.468084 1.425447 1.403571 2.830686 0.000000 9.926391 10.133420 3.576947 2.408132 7.364542 8.839503 6.393139 7.166077 4.714733 5.003320 5.957076 2.460205 1.418682 2.817902 1.409990 2.456270 0.000000 13.372020 13.236693 6.521060 5.796894 10.746810 12.271519 9.991606 10.216853 7.918862 8.586901 8.844401 1.517035 4.370149 2.555211 2.558467 3.852929 3.855385 0.000000 1.401364 1.249832 6.493751 7.287364 2.515616 1.522733 3.571545 3.145640 5.120006 4.758967 4.443540 11.438865 8.642064 10.619763 10.957932 9.228948 9.609809 12.933389 0.000000 3.233925 2.690462 6.252483 7.064474 2.171706 1.104727 3.321731 2.815288 4.861503 4.521130 4.158703 11.237748 8.427389 10.410757 10.761017 9.012188 9.408373 12.738650 2.127214 0.000000 2.446274 3.308553 6.291493 6.829033 2.176400 1.100746 2.647795 3.465050 4.867076 4.050458 4.625126 11.108213 8.255583 10.465275 10.435459 9.077818 9.034250 12.625222 2.151984 1.794805 0.000000 3.840802 4.859621 4.697045 4.880262 2.178294 2.756017 1.096444 3.439755 3.440500 2.170001 3.916642 9.108111 6.297562 8.656380 8.290403 7.329073 6.880498 10.613325 3.777897 3.586133 2.383983 0.000000 4.298773 2.832580 4.585590 5.718448 2.179198 2.759120 3.441430 1.095672 3.447147 3.930717 2.175282 9.537138 6.893302 8.501591 9.342866 7.134161 8.115555 10.981677 3.035857 2.719677 3.819424 4.344279 0.000000 5.877279 6.461171 2.781897 2.499792 3.459642 4.747647 2.187729 3.929002 2.172643 1.094105 3.440829 6.617762 3.859495 6.280426 5.766923 5.030822 4.357050 8.113207 5.656905 5.449733 4.751212 2.523523 5.024605 0.000000 6.184534 5.118499 2.571772 3.872635 3.452487 4.745365 3.914782 2.187911 2.164553 3.438443 1.094880 7.184800 4.754899 6.055071 7.183909 4.730767 6.108295 8.578562 5.190781 4.920737 5.604239 5.011209 2.528408 4.327290 0.000000 11.817848 11.292891 4.881906 4.694083 9.104420 10.621813 8.658754 8.300472 6.303166 7.326586 6.892578 2.180122 3.440349 1.097277 3.434334 2.166789 3.915172 2.748876 11.185573 10.977151 11.169571 9.488256 8.896339 7.193112 6.384488 0.000000 11.987331 12.281365 5.715816 4.580553 9.514942 10.972575 8.485991 9.337995 6.887336 7.118126 8.113945 2.177708 3.443931 3.437720 1.096147 3.926832 2.172697 2.765436 11.741535 11.552474 11.109654 8.877946 10.279290 6.373186 8.198688 4.342558 0.000000 9.388638 8.809111 2.505293 2.782315 6.619696 8.126726 6.290011 5.780684 3.870376 5.035346 4.372836 3.467302 2.173899 2.186311 3.924788 1.094295 3.439741 4.740331 8.694972 8.472183 8.720800 7.201175 6.393715 5.127208 3.903632 2.519900 5.020907 0.000000 9.592367 10.033578 3.872479 2.571102 7.163091 8.570286 6.040819 7.178613 4.749504 4.716591 6.105673 3.459869 2.163904 3.912720 2.190773 3.438663 1.095098 4.747109 9.389160 9.195113 8.635757 6.368696 8.196395 3.885986 6.442172 5.009992 2.524666 4.327600 0.000000 13.865059 13.885381 7.151283 6.273982 11.286212 12.795692 10.422433 10.870867 8.499754 9.019392 9.531602 2.180015 4.891449 3.475872 2.667602 4.646395 4.074499 1.103167 13.501014 13.299166 13.066938 10.952636 11.695170 8.429908 9.362352 3.819220 2.413833 5.620804 4.779235 0.000000 13.630234 13.456435 6.919797 6.283217 11.146991 12.670326 10.445439 10.559918 8.323521 9.051960 9.179730 2.176423 4.873866 2.903583 3.263769 4.222434 4.479970 1.106856 13.217224 13.172103 13.068351 11.097937 11.282254 8.626192 8.852698 2.858575 3.491775 5.004918 5.388162 1.784875 0.000000 13.921542 13.648243 6.907210 6.295766 11.150036 12.675672 10.466966 10.542651 8.319465 9.072949 9.156145 2.178097 4.881759 2.846004 3.320394 4.186894 4.525568 1.106122 13.388496 13.058814 13.069800 11.134525 11.255430 8.664834 8.809509 2.747703 3.580979 4.948991 5.452153 1.786588 1.777830 0.000000 0.996279 2.402862 7.687814 8.342818 4.120953 3.282939 4.791642 4.800841 6.399095 5.904665 5.909354 12.390818 9.661684 11.656059 11.845483 10.309755 10.516346 13.859300 1.970228 4.007159 3.427472 4.745389 4.762092 6.625559 6.637844 12.251159 12.560298 9.849776 10.222732 14.378841 14.047453 14.431045 0.000000 C15H14N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,14,15,7,8,16,17,10,11,6,12,5,13,9,19,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:33OO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s3;s7s9;s8s9;;s4;s12;s12;s13s14;s13s15;s12;s1s2s6;s6;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5843087 0.1062203 0.1027968 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= 10153 NPrTT= 52444 LenC2= 8080 LenP2D= 26098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 202 202 202 202 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.506319710768 -838.429842456448 0.076477254320 -838.689283685700 -0.259441229252 -838.696333257476 -0.007049571776 -838.799331331944 -0.102998074468 -838.830053062369 -0.030721730425 -838.832896766729 -0.002843704360 -838.833411300646 -0.000514533917 -838.833489231992 -0.000077931347 -838.833498397760 -0.000009165767 -838.833637126647 -0.000138728887 -838.833637162483 -0.000000035836 -838.833637416853 -0.000000254370 -838.833637526916 -0.000000110063 -838.833637582858 -0.000000055942 -838.833637586326 -0.000000003468 -838.833637586545 -0.000000000219 -838.833637586542 0.000000000003 -838.833637586585 -0.000000000042 -838.833637587 19 8.347528758722e+02 -4.375083772768e+03 1.491439127139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185847. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.61D+03 3.65D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 3.76D+02 3.72D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.68D+00 1.49D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 9.46D-04 2.90D-03. 78 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.56D-07 3.64D-05. 12 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.28D-11 2.62D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.84D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.082 3.858 172.164 17.170 1.079 92.563 776.707 38.739 394.727 49.118 6.256 143.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.800S 2018-01-25T17:33:50.000+01:00 -18.81888 -18.77450 -14.03604 -14.03511 -10.04721 -9.93785 -9.93539 -9.93405 -9.92904 -9.92714 -9.91625 -9.91347 -9.91247 -9.91245 -9.91162 -9.91118 -9.91076 -9.90970 -9.89939 -1.02422 -0.94440 -0.93808 -0.79830 -0.78445 -0.74481 -0.71480 -0.68566 -0.68169 -0.67814 -0.63830 -0.59697 -0.56544 -0.56031 -0.55498 -0.53100 -0.51009 -0.47384 -0.45719 -0.44122 -0.43003 -0.42350 -0.41921 -0.41041 -0.39808 -0.39224 -0.38296 -0.38162 -0.38036 -0.37773 -0.37475 -0.36278 -0.34981 -0.34507 -0.33396 -0.33111 -0.32043 -0.31328 -0.30390 -0.30281 -0.29829 -0.28343 -0.24926 -0.23791 -0.23518 -0.23327 -0.20322 -0.17741 -0.11524 -0.06124 -0.04525 -0.04320 -0.02920 -0.00369 0.03245 0.08904 0.09087 0.09355 0.09666 0.10063 0.10510 0.11904 0.13284 0.14183 0.14639 0.14801 0.15053 0.15608 0.15797 0.16038 0.16188 0.17103 0.17462 0.17550 0.18795 0.19760 0.20234 0.20963 0.22131 0.23188 0.23745 0.24236 0.25378 0.26409 0.27448 0.28557 0.29358 0.30143 0.30796 0.31151 0.32357 0.32769 0.32833 0.33211 0.34264 0.34490 0.34798 0.35386 0.35838 0.36050 0.36688 0.36930 0.37475 0.38215 0.38843 0.39250 0.39884 0.40041 0.40892 0.41441 0.41603 0.42314 0.42445 0.43128 0.43517 0.43829 0.44070 0.45950 0.47935 0.48206 0.49325 0.49901 0.51140 0.53374 0.54151 0.57438 0.59153 0.59969 0.60881 0.61807 0.62095 0.63400 0.63516 0.64941 0.65142 0.66716 0.67295 0.68294 0.69498 0.71627 0.73704 0.76952 0.77552 0.79562 0.80737 0.82014 0.85699 0.88499 0.88739 0.92434 0.92986 0.94087 0.95335 0.96287 0.96404 0.97254 0.98617 1.01226 1.02726 1.04135 1.04715 1.05882 1.06160 1.06993 1.09295 1.11967 1.17367 1.18417 1.22124 1.22982 1.26555 1.29458 1.32242 1.34073 1.45875 1.46320 1.48792 1.54936 1.58263 1.65150 22.26705 22.28502 22.41638 22.53300 22.54594 22.56742 22.57165 22.60768 22.61622 22.64713 22.64964 22.69719 22.70476 22.77275 22.77313 31.48412 31.59684 41.43865 41.50892 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.405705 -0.231522 -0.115522 -0.114043 0.447813 -0.616942 -0.385695 -0.340759 0.159244 -0.289992 -0.344479 0.444304 0.162865 -0.328095 -0.396750 -0.293482 -0.337113 -0.805110 0.212939 0.249097 0.242898 0.235382 0.260640 0.275665 0.251404 0.231152 0.234340 0.274110 0.249415 0.226457 0.235748 0.233174 0.378561 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 O O N N C C C C C C C C C C C C C C C -0.027144 -0.231522 -0.115522 -0.114043 0.447813 -0.124948 -0.150313 -0.080119 0.159244 -0.014326 -0.093074 0.444304 0.162865 -0.096943 -0.162410 -0.019372 -0.087698 -0.109732 0.212939 0.00000 5.49974968e-01 4.84704642e-01 2.80219915e-02 4.34081849e+02 3.85827758e+00 1.72163978e+02 1.71702189e+01 1.07882200e+00 9.25632153e+01 -3.1434 -0.0008 -0.0006 0.0004 2.1372 9.8858 18.4210 25.5363 34.6302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2716 25.4033 34.6232 37.6129 39.3774 57.7315 72.8723 108.7059 171.8186 189.1876 198.6434 252.5993 302.4826 335.7078 353.9870 377.7940 400.3912 411.3079 414.5451 450.7371 498.5727 517.3353 526.4279 549.8905 575.2742 627.2148 633.1833 636.6229 692.4536 719.7429 732.1037 762.1221 804.9591 828.5955 836.7923 842.9791 849.7500 851.9125 882.6790 899.1921 930.7572 971.7188 980.0796 986.2648 990.0699 992.5587 1003.5422 1004.1688 1045.7460 1055.1402 1108.2899 1113.7369 1139.1730 1159.5228 1178.2182 1191.4177 1202.1915 1221.6234 1238.0019 1271.1442 1296.8184 1299.6370 1321.6717 1354.2654 1374.7131 1388.4949 1398.2994 1416.5849 1422.1191 1455.1076 1468.5693 1473.5260 1482.2170 1490.1598 1573.4156 1577.2134 1609.5806 1613.5557 1662.8604 2976.2499 3023.9672 3053.2516 3088.1240 3104.7275 3121.5132 3129.9111 3130.7027 3140.0336 3160.2531 3163.7125 3166.0311 3168.1181 3506.4830 5.3298 4.3779 5.4684 1.2040 3.7025 4.8476 5.1063 6.8649 5.5994 4.7637 6.6858 5.6283 3.8955 5.3634 3.0560 4.6956 2.3817 2.9947 3.0129 4.8544 2.7553 6.1059 3.6958 2.6924 3.8471 6.0481 1.7966 5.6263 3.2926 3.3020 3.2506 4.7576 3.9536 3.1912 3.0730 1.6614 1.2601 1.2880 2.5231 6.8364 1.9984 1.3572 1.3773 1.4345 1.3679 1.3519 2.7214 2.6324 1.5720 1.9022 1.3828 1.2720 2.1657 1.2826 1.2221 1.5901 2.3629 2.6111 3.8576 1.4424 1.3481 1.4039 2.1418 7.0882 4.3372 5.4148 1.2763 3.6207 3.4174 1.1114 1.0479 1.1424 2.3900 2.5697 6.4506 6.5629 6.4211 6.3866 8.5699 1.0377 1.0613 1.0970 1.0987 1.1011 1.0896 1.0897 1.0888 1.0887 1.0956 1.0960 1.0946 1.0950 1.0639 0.0010 0.0017 0.0039 0.0010 0.0034 0.0095 0.0160 0.0478 0.0974 0.1005 0.1554 0.2116 0.2100 0.3561 0.2256 0.3949 0.2250 0.2985 0.3051 0.5811 0.4035 0.9628 0.6035 0.4797 0.7501 1.4019 0.4244 1.3435 0.9302 1.0078 1.0265 1.6281 1.5094 1.2909 1.2678 0.6956 0.5361 0.5508 1.1582 3.2567 1.0200 0.7551 0.7795 0.8221 0.7900 0.7847 1.6148 1.5640 1.0129 1.2478 1.0007 0.9296 1.6559 1.0160 0.9996 1.3298 2.0121 2.2959 3.4834 1.3732 1.3357 1.3971 2.2043 7.6593 4.8293 6.1507 1.4703 4.2808 4.0721 1.3864 1.3315 1.4614 3.0936 3.3620 9.4089 9.6190 9.8013 9.7968 13.9616 5.4156 5.7180 6.0252 6.1733 6.2535 6.2553 6.2894 6.2874 6.3244 6.4469 6.4634 6.4644 6.4754 7.7072 0.2588 1.4164 2.3948 0.3618 0.3756 1.1302 0.2421 0.1312 0.1378 0.0340 0.3360 0.8158 2.6244 1.2748 1.0836 4.7381 6.6643 0.9190 0.6878 22.8304 4.2703 12.1136 36.6478 26.6021 40.3679 6.2788 91.6307 20.4111 78.5236 2.4756 8.8762 0.1800 2.3143 8.8053 4.0777 71.1108 1.3837 9.4772 21.9546 2.3110 34.7082 2.7129 5.6990 7.4992 2.2534 1.4952 17.0060 7.9782 13.8593 222.5262 17.3034 37.9981 3.7054 61.7172 28.6204 0.1446 7.5661 2.2524 37.3226 1.9661 4.5780 5.0680 88.4193 4.2965 1.4730 18.4183 9.0442 15.3759 3.0318 15.6838 13.5671 12.1137 2.8249 34.4162 5.1923 0.7006 25.1511 88.0528 228.7813 37.0644 14.4261 18.9310 21.3954 4.8429 23.2911 19.6821 22.7558 6.8697 14.7018 7.6289 7.7725 4.8101 24.7876 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.19 0.17 0.00 0.00 0.10 0.22 -0.01 -0.04 -0.09 -0.03 -0.03 0.02 -0.01 -0.08 -0.07 -0.02 -0.10 -0.04 -0.03 -0.07 -0.01 0.01 -0.07 -0.14 -0.01 -0.05 -0.08 -0.03 -0.06 -0.02 0.01 -0.06 -0.15 -0.02 0.04 0.04 -0.03 -0.01 0.02 0.01 0.02 -0.10 -0.06 0.03 0.17 0.01 0.00 -0.12 -0.06 0.01 0.16 -0.02 0.06 0.06 0.05 0.06 0.08 -0.06 -0.22 0.06 -0.03 -0.12 -0.17 -0.05 -0.08 0.04 0.02 -0.08 -0.19 -0.04 -0.05 0.03 0.02 -0.06 -0.20 0.03 0.03 -0.20 -0.08 0.04 0.28 0.03 -0.01 -0.23 -0.08 0.00 0.26 -0.04 0.07 0.14 -0.03 -0.01 0.03 0.01 0.13 0.02 0.25 0.28 0.08 0.19 -0.08 0.18 -0.01 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