Gaussian 09 GINC-KIMIK2131 CBGUSER 000085328 EM64L-G09RevD.01 14-Jun-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 266.19009999999986 0 1 AuxInfo=1/0/N:21,19,20,17,18,12,13,7,8,14,15,16,11,6,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,21.1/rA:32O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s1s3;s2s3;s4;s7s11;s8s11;s9;s10s14;s5;s16;s16;s17;s18;s19s20;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11328.inp" -scrdir="/scratch/" chk=000085328.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085328 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 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 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 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 9 10 6 9 10 5 11 16 7 8 12 22 13 23 14 15 12 13 24 25 15 26 27 17 18 19 28 20 29 21 30 21 31 32 1.2202 1.2202 1.4324 1.3805 1.3803 1.2536 1.4054 1.3982 1.3949 1.3948 1.3949 1.0857 1.3949 1.0857 1.4701 1.4703 1.3913 1.3914 1.0869 1.0867 1.3292 1.0771 1.0771 1.3949 1.3948 1.3948 1.0869 1.3949 1.0869 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 4 3 3 7 6 6 12 6 6 13 1 1 3 2 2 3 4 4 12 7 7 11 8 8 11 9 9 15 10 10 14 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 5 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 19 19 19 20 20 20 21 21 21 9 10 10 11 16 7 8 8 12 22 22 13 23 23 3 14 14 3 15 15 12 13 13 11 24 24 11 25 25 15 26 26 14 27 27 17 18 18 19 28 28 20 29 29 21 30 30 21 31 31 20 32 32 125.1986 125.2019 109.5995 109.9915 110.0206 120.0297 119.9727 119.9976 120.0044 121.9563 118.0176 119.9992 121.9711 118.0072 131.762 121.378 106.8285 131.7688 121.3745 106.8248 119.7381 119.7673 120.4946 119.7493 119.5494 120.7 119.7548 119.5485 120.6958 108.3702 124.4874 127.139 108.3711 124.4906 127.1349 120.0087 119.9932 119.9981 120.0045 120.5472 119.4483 120.0025 120.5527 119.4447 119.9999 120.0069 119.9933 119.9972 120.0085 119.9943 119.9977 119.999 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 10 10 6 6 9 9 11 5 5 4 4 3 3 8 8 3 3 7 7 6 6 22 22 6 6 23 23 1 1 3 3 2 2 3 3 4 4 13 13 4 4 12 12 9 9 26 26 5 5 18 18 5 5 17 17 16 16 28 28 16 16 29 29 17 17 30 30 18 18 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 9 9 9 9 10 10 10 10 5 11 11 16 16 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 7 8 1 14 1 14 2 15 2 15 16 12 13 17 18 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 15 26 15 26 14 27 14 27 7 24 7 24 8 25 8 25 10 27 10 27 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 32 -30.0073 149.9336 149.9816 -30.0775 -2.3083 179.7671 177.7013 -0.2233 -2.3197 179.7723 177.6707 -0.2373 179.9955 90.005 -89.9748 89.9879 -89.9961 179.9364 -1.7942 -0.0045 178.2649 -179.932 -1.6918 0.009 178.2491 -0.0014 179.5977 -178.3381 1.261 -0.0076 179.6541 -178.3167 1.345 -177.5373 1.8378 0.6495 -179.9753 -177.5146 1.8591 0.658 -179.9683 -179.9769 0.4287 0.0027 -179.5916 179.9814 0.3236 0.0017 -179.656 -0.7885 179.859 179.8576 0.5051 -179.9944 0.0589 -0.0104 -179.9571 179.998 -0.061 0.014 179.955 0.0054 -179.9854 179.9527 -0.0381 -0.0125 179.9831 -179.9542 0.0414 -0.0039 -179.9918 179.9869 -0.001 0.0075 179.9954 -179.9881 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 8881 LenP2D= 28808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.21D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00580 0.00687 0.01255 0.01494 0.01598 0.01777 0.01901 0.01986 0.02088 0.02094 0.02133 0.02143 0.02155 0.02156 0.02157 0.02157 0.02158 0.02166 0.02169 0.02173 0.02177 0.02200 0.02217 0.02364 0.02397 0.02410 0.03826 0.04647 0.07382 0.13471 0.15245 0.15870 0.15992 0.15998 0.16000 0.16000 0.16001 0.16005 0.16016 0.16066 0.21147 0.21585 0.22031 0.22062 0.22725 0.22951 0.23457 0.24062 0.24328 0.24927 0.25004 0.25030 0.25418 0.26622 0.27162 0.31237 0.33715 0.34983 0.35175 0.35176 0.35205 0.35247 0.35270 0.35282 0.35313 0.35416 0.36165 0.36351 0.36414 0.39530 0.41337 0.42227 0.42382 0.42517 0.42993 0.45664 0.46412 0.46476 0.46552 0.46590 0.46861 0.46935 0.47442 0.47759 0.48649 0.53031 0.58254 0.83608 0.91204 0.95278 RFO step: Lambda=-1.28652532D-06. 1 2 3 0.00201927 0.00000338 0.00000000 0.00000145 0.00000057 0.00000057 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 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 2.36775 2.36776 2.71503 2.71970 2.71984 2.47386 2.70547 2.70861 2.68099 2.68977 2.65751 2.06222 2.65008 2.06314 2.84154 2.84178 2.67993 2.69002 2.06818 2.06693 2.56664 2.05952 2.05955 2.68352 2.69201 2.66544 2.06938 2.65855 2.06779 2.67354 2.06976 2.68200 2.07099 2.07064 2.19165 2.19178 1.89976 1.99676 2.00050 2.09503 2.09260 2.09556 2.08597 2.10083 2.09626 2.09520 2.09374 2.09417 2.20869 2.21571 1.85878 2.20898 2.21544 1.85871 2.01458 2.18521 2.08339 2.10816 2.10879 2.06621 2.09803 2.11215 2.07299 1.90382 2.11645 2.26291 1.90371 2.11637 2.26310 2.00871 2.17981 2.09467 2.09627 2.06337 2.12355 2.08559 2.07273 2.12487 2.09271 2.09378 2.09670 2.10275 2.09182 2.08862 2.09439 2.09585 2.09295 -0.53861 2.60059 2.60372 -0.54025 -0.00422 3.14097 3.13673 -0.00126 -0.01027 -3.14128 3.13196 0.00096 -3.13477 -3.12402 0.02203 -3.12550 0.01837 3.13462 0.01022 -0.00458 -3.12899 3.13886 0.01093 -0.00512 -3.13305 0.01081 -3.13718 3.13526 -0.01272 0.00864 -3.13974 3.13656 -0.01182 -3.13686 0.00232 0.00112 3.14029 -3.13120 0.00692 -0.00025 3.13788 3.13846 0.00310 -0.00732 3.14051 3.13447 -0.00049 -0.00250 -3.13746 -0.00053 -3.13827 -3.13944 0.00600 3.14148 0.00058 -0.00226 3.14002 3.14042 -0.00058 0.00121 -3.13979 0.00155 -3.14041 -3.14076 0.00047 0.00055 -3.14003 3.14153 0.00095 0.00020 3.14075 -3.14102 -0.00048 -0.00126 3.14138 3.13932 -0.00123 -0.00009 -0.00013 0.00011 -0.00006 -0.00003 0.00026 -0.00007 0.00010 -0.00001 0.00000 -0.00008 0.00002 -0.00005 0.00005 0.00004 0.00002 0.00021 0.00007 0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00016 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00009 -0.00002 0.00002 -0.00007 0.00003 0.00004 -0.00004 -0.00004 -0.00006 -0.00002 0.00008 -0.00005 -0.00001 0.00006 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00009 -0.00004 0.00002 0.00007 -0.00009 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00005 -0.00004 -0.00026 0.00030 -0.00004 0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00002 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00008 -0.00003 0.00010 0.00004 -0.00008 0.00003 -0.00009 -0.00013 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00006 -0.00007 -0.00006 -0.00007 -0.00007 0.00005 0.00006 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00006 -0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00005 -0.00005 -0.00006 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00037 0.00025 -0.00004 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00024 -0.00030 0.00005 -0.00005 0.00002 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00000 0.00005 -0.00005 0.00004 -0.00009 0.00005 0.00000 -0.00007 0.00007 -0.00001 0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00041 -0.00067 -0.00058 -0.00084 -0.00019 0.00057 -0.00005 0.00071 0.00063 -0.00071 0.00048 -0.00086 -0.00074 0.00129 0.00208 -0.00136 -0.00150 -0.00013 -0.00001 0.00013 0.00026 0.00000 -0.00012 -0.00026 -0.00039 0.00022 0.00024 0.00009 0.00011 0.00004 -0.00002 0.00017 0.00011 0.00049 0.00036 -0.00028 -0.00041 -0.00066 -0.00078 0.00069 0.00057 0.00031 0.00029 -0.00044 -0.00045 -0.00051 -0.00045 0.00030 0.00036 -0.00025 -0.00011 -0.00011 0.00003 0.00005 -0.00007 0.00018 0.00007 0.00003 0.00015 -0.00013 0.00000 -0.00020 -0.00013 -0.00008 -0.00001 0.00009 0.00003 -0.00004 -0.00010 0.00017 0.00004 0.00009 -0.00003 -0.00011 0.00002 -0.00005 0.00008 -0.00016 -0.00023 0.00050 -0.00036 -0.00028 0.00013 -0.00022 0.00015 -0.00003 0.00007 -0.00005 0.00012 -0.00007 0.00020 0.00045 0.00044 0.00074 0.00031 0.00010 -0.00004 0.00030 0.00003 0.00004 -0.00015 0.00039 0.00007 0.00002 0.00022 -0.00004 0.00023 0.00002 0.00017 -0.00005 0.00010 -0.00031 0.00002 0.00028 0.00020 -0.00100 -0.00013 -0.00017 0.00030 -0.00035 -0.00004 0.00040 0.00012 -0.00025 0.00012 0.00007 -0.00007 -0.00001 0.00005 0.00000 -0.00003 -0.00096 0.00117 -0.00021 0.00027 0.00054 -0.00081 -0.00013 0.00040 -0.00027 -0.00013 0.00071 -0.00058 -0.00012 0.00069 -0.00057 -0.00068 0.00062 0.00005 -0.00001 0.00052 -0.00051 0.00008 0.00013 -0.00021 -0.00003 0.00023 -0.00020 -0.00028 0.00000 0.00028 0.00019 -0.00051 0.00032 0.00131 0.00197 0.00112 0.00178 -0.00078 0.00163 -0.00062 0.00180 0.00087 -0.00141 0.00070 -0.00157 -0.00149 -0.00077 -0.00274 0.00038 0.00006 0.00020 -0.00027 -0.00046 -0.00093 0.00046 0.00127 0.00112 0.00194 -0.00115 -0.00072 -0.00068 -0.00025 -0.00018 -0.00007 -0.00100 -0.00089 0.00107 0.00113 -0.00136 -0.00130 -0.00157 -0.00135 0.00071 0.00094 0.00022 -0.00020 0.00207 0.00165 0.00064 0.00053 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2.09666 2.09529 2.09349 2.09432 2.20872 2.21567 1.85877 2.20903 2.21546 1.85868 2.01386 2.18609 2.08324 2.10839 2.10935 2.06543 2.09790 2.11251 2.07276 1.90370 2.11711 2.26237 1.90360 2.11702 2.26255 2.00803 2.18049 2.09467 2.09629 2.06380 2.12309 2.08567 2.07278 2.12473 2.09267 2.09402 2.09649 2.10251 2.09181 2.08887 2.09456 2.09536 2.09327 -0.53771 2.60189 2.60426 -0.53932 -0.00519 -3.14001 3.13607 0.00125 -0.00877 3.13979 3.13315 -0.00148 -3.13700 -3.12350 0.02137 -3.12648 0.01692 3.13469 0.00994 -0.00491 -3.12966 3.13932 0.01208 -0.00426 -3.13150 0.00988 -3.13766 3.13467 -0.01287 0.00850 -3.13984 3.13573 -0.01260 -3.13531 0.00380 -0.00052 3.13859 -3.13343 0.00479 0.00116 3.13938 3.13899 0.00319 -0.00568 -3.14148 3.13459 -0.00041 -0.00359 -3.13860 -0.00039 -3.13824 -3.13922 0.00611 -3.14072 0.00132 -0.00084 3.14121 3.14010 -0.00083 0.00039 -3.14054 0.00052 -3.14105 -3.14154 0.00007 0.00037 -3.14097 3.14128 -0.00006 0.00025 3.14158 -3.14137 -0.00004 -0.00069 3.14116 3.14065 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000059 0.009524 0.002019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.045484e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 9 10 6 9 10 5 11 16 7 8 12 22 13 23 14 15 12 13 24 25 15 26 27 17 18 19 28 20 29 21 30 21 31 32 1.253 1.253 1.4367 1.4392 1.4393 1.3091 1.4317 1.4333 1.4187 1.4234 1.4063 1.0913 1.4024 1.0918 1.5037 1.5038 1.4182 1.4235 1.0944 1.0938 1.3582 1.0899 1.0899 1.4201 1.4246 1.4105 1.0951 1.4068 1.0942 1.4148 1.0953 1.4193 1.0959 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 9 5 4 3 3 7 6 6 12 6 6 13 1 1 3 2 2 3 4 4 12 7 7 11 8 8 11 9 9 15 10 10 14 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 5 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 19 19 19 20 20 20 21 21 21 9 10 10 11 16 7 8 8 12 22 22 13 23 23 3 14 14 3 15 15 12 13 13 11 24 24 11 25 25 15 26 26 14 27 27 17 18 18 19 28 28 20 29 29 21 30 30 21 31 31 20 32 32 125.5724 125.5795 108.8481 114.4059 114.6202 120.0363 119.897 120.0666 119.5172 120.3688 120.1066 120.046 119.9623 119.9871 126.5484 126.9508 106.5004 126.5655 126.9351 106.4963 115.4267 125.2031 119.3697 120.7889 120.825 118.3851 120.208 121.0172 118.7737 109.0809 121.2635 129.6555 109.0743 121.2593 129.6661 115.0904 124.894 120.0155 120.1074 118.2222 121.6703 119.4956 118.7586 121.7458 119.9033 119.9648 120.1319 120.4784 119.8526 119.6689 119.9997 120.0831 119.9171 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 10 10 6 6 10 10 6 6 9 9 11 5 5 4 4 3 3 8 8 3 3 7 7 6 6 22 22 6 6 23 23 1 1 3 3 2 2 3 3 4 4 13 13 4 4 12 12 9 9 26 26 5 5 18 18 5 5 17 17 16 16 28 28 16 16 29 29 17 17 30 30 18 18 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 9 9 9 9 10 10 10 10 5 11 11 16 16 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 7 8 1 14 1 14 2 15 2 15 16 12 13 17 18 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 15 26 15 26 14 27 14 27 7 24 7 24 8 25 8 25 10 27 10 27 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 -30.8603 149.003 149.1824 -30.9543 -0.2416 -180.0355 179.7217 -0.0722 -0.5884 180.0182 179.4483 0.0549 -179.6091 -178.9934 1.2622 -179.0779 1.0523 179.6006 0.5853 -0.2625 -179.2777 179.8434 0.6263 -0.2933 -179.5104 0.6191 -179.7469 179.637 -0.729 0.495 -179.8939 179.7119 -0.677 -179.7288 0.1328 0.064 179.9256 -179.4048 0.3965 -0.0143 179.787 179.8203 0.1776 -0.4193 -180.062 179.5918 -0.028 -0.1433 -179.7631 -0.0304 -179.8097 -179.8768 0.3439 -180.0064 0.0333 -0.1297 179.9099 179.9329 -0.033 0.0691 -179.8968 0.089 -179.9321 -179.952 0.0269 0.0315 -179.9104 179.9964 0.0545 0.0116 179.9515 -179.9673 -0.0275 -0.0723 179.9877 179.8697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 AuxInfo=1/0/N:21,19,20,17,18,12,13,7,8,14,15,16,11,6,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,21.1/rA:32O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s1s3;s2s3;s4;s7s11;s8s11;s9;s10s14;s5;s16;s16;s17;s18;s19s20;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633239 0.000000 2.374554 2.374464 0.000000 6.563630 6.564506 5.620564 0.000000 6.863099 7.261398 6.162236 1.253570 0.000000 3.030318 3.030358 1.432396 4.188168 4.764433 0.000000 3.009181 4.319245 2.448942 3.693635 4.266760 1.394893 0.000000 4.318616 3.008682 2.448130 3.694006 4.266999 1.394766 2.415887 0.000000 1.220243 3.455416 1.380452 6.514519 6.940510 2.497389 2.988989 3.694125 0.000000 3.455456 1.220179 1.380349 6.514824 7.129902 2.497335 3.694864 2.988077 2.255967 0.000000 5.272271 5.272728 4.215180 1.405384 2.179715 2.782784 2.409847 2.410023 5.136226 5.136338 0.000000 4.288997 5.291347 3.726249 2.418815 3.036201 2.416058 1.394868 2.789753 4.363620 4.874401 1.391308 0.000000 5.290567 4.288842 3.725640 2.419291 3.036429 2.415875 2.789575 1.394857 4.873711 4.363008 1.391446 2.415918 0.000000 2.349125 3.416882 2.289542 7.839634 8.303084 3.683784 4.379201 4.686389 1.470128 2.271612 6.440461 5.759940 5.996759 0.000000 3.416868 2.349144 2.289511 7.839826 8.395764 3.683793 4.687328 4.378264 2.271494 1.470255 6.440554 5.997590 5.759224 1.329186 0.000000 8.211455 8.547689 7.539650 2.174101 1.398250 6.129217 5.578678 5.578984 8.322683 8.481503 3.440434 4.270149 4.270477 9.692270 9.771912 0.000000 8.700023 9.535664 8.317664 3.036676 2.419009 6.921336 6.129264 6.588488 8.964093 9.367148 4.276956 4.768088 5.345506 10.389328 10.596353 1.394858 0.000000 9.234949 9.017889 8.317288 3.036500 2.418766 6.921119 6.587985 6.129341 9.223110 9.111403 4.276655 5.344951 4.768134 10.522428 10.463221 1.394796 2.415888 0.000000 10.090039 10.819206 9.687734 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0.99340 1.00097 1.14899 0.14963 0.04624 0.41833 1.15995 0.82995 0.90983 0.85866 1.00156 0.80875 1.04880 0.08323 0.24408 0.13795 1.15994 0.82997 0.90969 0.85596 1.00764 0.80528 1.04935 0.07894 0.24303 0.13933 1.17429 0.81409 0.76168 0.27272 0.79330 0.96057 0.85728 -0.13926 -0.17941 0.14467 1.17431 0.81404 0.75271 0.53761 0.93179 0.93141 0.78149 0.06763 0.15310 0.21166 1.17432 0.81404 0.75294 0.53629 0.93016 0.92707 0.78737 0.06169 0.14144 0.22912 1.17442 0.81406 0.79859 0.19311 0.92068 0.86851 0.76001 0.09833 0.09583 0.14975 1.17442 0.81406 0.79862 0.19318 0.91239 0.87312 0.76362 0.10528 0.09129 0.14858 1.17429 0.81379 0.77203 0.33532 0.85839 0.94223 0.82308 -0.05900 -0.19421 0.15964 1.17432 0.81403 0.75006 0.55046 0.92669 0.91451 0.80294 0.12342 0.13290 0.23028 1.17432 0.81403 0.75022 0.54986 0.92618 0.92305 0.79489 0.12221 0.14547 0.21897 1.17438 0.81401 0.76454 0.52885 0.92570 0.95459 0.75258 0.12693 0.03267 0.21137 1.17438 0.81401 0.76451 0.52870 0.93426 0.94959 0.74900 0.14707 0.02202 0.20188 1.17429 0.81381 0.77275 0.32170 0.85636 0.94229 0.82563 -0.06399 -0.15827 0.16381 1.17433 0.81408 0.75255 0.52736 0.92768 0.91857 0.79444 0.10497 0.16169 0.22454 1.17433 0.81408 0.75254 0.52724 0.92786 0.90983 0.80304 0.10577 0.14843 0.23699 1.17439 0.81415 0.75823 0.49681 0.92163 0.92462 0.77692 0.00765 0.09915 0.22906 1.17439 0.81415 0.75822 0.49687 0.92147 0.92685 0.77476 0.00685 0.11407 0.21516 1.17437 0.81416 0.75579 0.51342 0.94472 0.90202 0.78131 0.15099 -0.00515 0.21258 0.51414 0.20835 0.51413 0.20834 0.51574 0.23829 0.51584 0.23795 0.51265 0.20112 0.51265 0.20122 0.51692 0.24381 0.51696 0.24418 0.51959 0.24436 0.51959 0.24438 0.51996 0.24356 -0.3556 -0.0340 -0.0853 0.3673 -85.8349 -121.1576 -125.5711 1.7486 2.4404 -10.3026 25.0196 -10.3031 -14.7166 1.7486 2.4404 -10.3026 -67.4188 2.1021 -0.5766 66.9790 -9.9592 -9.4856 -23.9734 -1.0849 1.3470 -2.6119 -9658.3549 -1075.3129 -264.7513 88.6520 164.1976 2.8573 -42.2278 -5.3772 18.8222 -2219.0939 -2197.1635 -215.7312 -131.7862 -2.0107 1.8344 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 0 266.19009999999986 AuxInfo=1/0/N:21,19,20,17,18,12,13,7,8,14,15,16,11,6,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,21.1/rA:32O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s1s3;s2s3;s4;s7s11;s8s11;s9;s10s14;s5;s16;s16;s17;s18;s19s20;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726253 0.000000 2.406017 2.406266 0.000000 6.550417 6.623300 5.695636 0.000000 7.544577 6.964782 6.417538 1.309111 0.000000 3.025482 3.026026 1.436730 4.259277 5.004765 0.000000 2.978618 4.338915 2.473361 3.719244 4.757653 1.418721 0.000000 4.342108 2.979313 2.475640 3.794902 4.193078 1.423367 2.462147 0.000000 1.252959 3.554598 1.439206 6.618995 7.480115 2.557588 3.052094 3.777598 0.000000 3.554542 1.252963 1.439280 6.654703 7.195478 2.557736 3.775461 3.052445 2.341201 0.000000 5.281655 5.277049 4.267999 1.431673 2.304844 2.831275 2.455718 2.449850 5.239050 5.236563 0.000000 4.261466 5.296661 3.755237 2.409220 3.574766 2.440568 1.406292 2.824712 4.435035 4.957642 1.418159 0.000000 5.304825 4.256745 3.758175 2.534902 2.793479 2.447744 2.836351 1.402364 4.962343 4.432822 1.423497 2.453095 0.000000 2.469023 3.537641 2.358319 7.974069 8.750439 3.757020 4.465708 4.777282 1.503679 2.332618 6.562239 5.855531 6.095749 0.000000 3.537713 2.468973 2.358417 7.991388 8.610925 3.757162 4.775883 4.466469 2.332608 1.503805 6.561178 6.093975 5.854275 1.358210 0.000000 8.810514 8.379754 7.816596 2.309034 1.433336 6.391950 6.010982 5.625753 8.832287 8.621565 3.610291 4.718099 4.226682 10.138660 10.032958 0.000000 9.928641 8.997707 8.735237 3.576583 2.407748 7.351092 7.165190 6.386760 9.845186 9.390486 4.712252 5.954602 5.002187 11.074748 10.843295 1.420059 0.000000 9.169020 9.322848 8.486575 2.793810 2.533759 7.051073 6.399534 6.521071 9.359045 9.433935 4.225329 5.009439 5.170749 10.746189 10.784212 1.424552 2.463699 0.000000 11.215471 10.398771 10.110339 4.758676 3.718083 8.712079 8.439320 7.786358 11.189853 10.791165 6.006683 7.167450 6.395520 12.447502 12.241637 2.452659 1.410492 2.840236 0.000000 10.546332 10.675418 9.891878 4.197131 3.793113 8.455937 7.796670 7.890922 10.761092 10.823848 5.627863 6.400913 6.521773 12.152243 12.184632 2.445822 2.827588 1.406845 2.454339 0.000000 11.496474 11.166427 10.632195 5.007212 4.257776 9.201917 8.717007 8.449950 11.606413 11.445192 6.390487 7.359373 7.048805 12.943017 12.859538 2.828147 2.445563 2.453358 1.414778 1.419252 0.000000 2.392346 4.838428 2.706538 4.578887 5.711892 2.183831 1.091282 3.453242 2.775273 4.059400 3.443256 2.169830 3.927604 4.195488 4.763963 6.887863 8.108581 7.120712 9.336462 8.490618 9.507116 0.000000 4.834542 2.388812 2.701456 4.692999 4.873360 2.184067 3.450228 1.091767 4.053233 2.767748 3.439823 3.916459 2.165418 4.756386 4.187616 6.292959 6.869316 7.320197 8.279639 8.650665 9.078223 4.355218 0.000000 4.732039 6.315124 4.649434 2.574404 3.874100 3.440353 2.180082 3.918884 5.123908 5.910297 2.164409 1.094433 3.436066 6.578752 6.950973 4.758950 6.111178 4.729297 7.188437 6.056182 7.167117 2.514529 5.010638 0.000000 6.321050 4.725655 4.650458 2.783330 2.502532 3.447001 3.929936 2.178017 5.912165 5.119138 2.172923 3.437300 1.093774 6.949184 6.573909 3.864897 4.357800 5.031065 5.768030 6.284426 6.598790 5.021167 2.511690 4.326671 0.000000 2.823337 4.578690 3.388791 8.883862 9.713984 4.737949 5.291647 5.815162 2.269318 3.403941 7.493654 6.686914 7.107152 1.089852 2.218515 11.082994 12.057223 11.628227 13.417850 13.030280 13.867907 4.859808 5.816315 7.317398 7.981615 0.000000 4.578824 2.823139 3.388883 8.915186 9.458417 4.738107 5.813515 5.292046 3.403959 2.269399 7.491688 7.104589 6.683974 2.218622 1.089866 10.886648 11.623929 11.699116 13.029124 13.091226 13.709876 5.823743 4.852046 7.982880 7.310479 2.749399 0.000000 9.862148 8.480380 8.464630 3.868152 2.567424 7.145186 7.173409 6.028460 9.654873 8.979802 4.742739 6.098061 4.711265 10.792776 10.449245 2.164832 1.095068 3.443570 2.193302 3.922223 3.449485 8.185422 6.352216 6.439780 3.882751 11.805655 11.163088 0.000000 8.479718 9.084437 8.016063 2.499447 2.779397 6.600895 5.771141 6.284173 8.772365 9.067569 3.861985 4.365114 5.028954 10.200534 10.349326 2.174076 3.445874 1.094226 3.934182 2.190084 3.455637 6.377295 7.190589 3.900634 5.124210 11.031551 11.308261 4.330024 0.000000 12.092032 10.985008 10.872459 5.717527 4.582794 9.504615 9.339650 8.482274 12.002843 11.462429 6.887512 8.113858 7.120408 13.210289 12.928891 3.445150 2.175391 3.935503 1.095269 3.447906 2.181043 10.274539 8.869571 8.203635 6.377603 14.201424 13.667600 2.532545 5.029440 0.000000 10.981572 11.454149 10.518889 4.883398 4.696724 9.093806 8.299155 8.659904 11.295264 11.525576 6.302764 6.893002 7.328235 12.722523 12.841909 3.440978 3.923481 2.171444 3.444637 1.095920 2.180622 8.887699 9.484336 6.389236 7.197644 13.555517 13.781218 5.018141 2.528170 4.350046 0.000000 12.552918 12.251625 11.724377 6.083695 5.353222 10.292923 9.783097 9.544937 12.686995 12.539781 7.476813 8.414354 8.143508 14.031660 13.954759 3.923878 3.438979 3.442928 2.180907 2.183151 1.095737 10.549718 10.164250 8.171204 7.677088 14.950668 14.804314 4.360175 4.360948 2.513840 2.508216 0.000000 1.1956555 0.1019024 0.0948846 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 8756 LenP2D= 28262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.74D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -929.345585064236 -929.329229276923 0.016355787312 -927.718698375158 1.610530901765 -929.532055472592 -1.813357097434 -929.656122424075 -0.124066951483 -929.701120914942 -0.044998490867 -929.706566215544 -0.005445300602 -929.707569691678 -0.001003476134 -929.707761787591 -0.000192095913 -929.707794916659 -0.000033129068 -929.707805034535 -0.000010117876 -929.707835210114 -0.000030175579 -929.707825941059 0.000009269055 -929.707837062445 -0.000011121386 -929.707837455583 -0.000000393139 -929.707837490150 -0.000000034566 -929.707837510879 -0.000000020730 -929.707837516235 -0.000000005356 -929.707837516629 -0.000000000393 -929.707837516666 -0.000000000038 -929.707837516690 -0.000000000024 -929.707837517 21 9.270264024032e+02 -5.029734460692e+03 1.741605152709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 4160749568 MDV= 3795296329 LenX= 3795296329 LenY= 3795242064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39900725e-01 -1.33936215e-02 -3.35753440e-02 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 8 8 7 7 7 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 0.034725210 -0.049542727 -0.007017140 0.028350293 0.052210627 0.014285678 0.050050602 0.001895848 0.005823874 -0.015728847 0.011273101 0.034476980 0.010511110 -0.011239170 -0.034524707 -0.012363462 -0.000514492 -0.001451681 0.000667856 -0.012792508 0.008601463 0.001576097 0.013212334 -0.007320196 -0.037881482 -0.000673670 -0.005979259 -0.038391590 -0.002557259 -0.002792884 -0.017771562 0.002175484 0.006517400 -0.002459801 -0.009740509 0.004201636 -0.002538860 0.010559933 -0.001331408 -0.019814866 -0.009617326 -0.003325227 -0.020677912 0.008093383 -0.001252387 0.030504958 -0.001865169 -0.005758440 -0.002379452 -0.014412040 0.002694062 -0.002309218 0.013165378 -0.006360640 0.004019977 -0.006474848 0.002116137 0.003939220 0.006492131 -0.002130157 0.014682739 0.000582647 0.001497430 -0.004726650 -0.003076800 -0.001728570 -0.005116456 0.002429646 -0.000087933 0.003674814 -0.003423479 0.001554943 0.003664204 0.003838156 -0.000691737 -0.002405054 -0.009791141 -0.002270012 -0.003598995 0.009551877 0.001566108 -0.004792706 -0.004143157 0.000667343 -0.004834004 0.003730245 -0.001890236 0.002492888 -0.005260823 0.002419894 0.002466631 0.005677015 -0.001168866 0.006464320 0.000237313 0.000658530 0.052210627 0.014592737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.763041216686 -929.763153677915 -0.000112461228 -929.763152771206 0.000000906709 -929.763154537487 -0.000001766281 -929.763330953338 -0.000176415851 -929.763330853307 0.000000100031 -929.763331177968 -0.000000324661 -929.763331260974 -0.000000083006 -929.763331312025 -0.000000051050 -929.763331314414 -0.000000002389 -929.763331314678 -0.000000000264 -929.763331314755 -0.000000000077 -929.763331314754 0.000000000001 -929.763331315 13 9.253453122902e+02 -4.966398536217e+03 1.711320448421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 4160749568 MDV= 3795296329 LenX= 3795296329 LenY= 3795242064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.793678 -18.793626 -14.081459 -14.039798 -14.039408 -10.048869 -10.048829 -9.973657 -9.963865 -9.963350 -9.942188 -9.939765 -9.921213 -9.920668 -9.919150 -9.918366 -9.916586 -9.916117 -9.915771 -9.914912 -9.912167 -1.008975 -0.992988 -0.942451 -0.910080 -0.808684 -0.790573 -0.770669 -0.727647 -0.693593 -0.685111 -0.679456 -0.642486 -0.632399 -0.585765 -0.580085 -0.553951 -0.551485 -0.531703 -0.514982 -0.478922 -0.471256 -0.456150 -0.449724 -0.441853 -0.432705 -0.415323 -0.409191 -0.404090 -0.401660 -0.392351 -0.390387 -0.386183 -0.382637 -0.381774 -0.376097 -0.365545 -0.347972 -0.333635 -0.326981 -0.321111 -0.310903 -0.304193 -0.293013 -0.286436 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2.675036 2.730000 2.503410 2.620976 2.272749 2.079161 2.289097 1.963810 2.634050 2.288938 2.550323 2.084874 2.607110 2.349038 2.480348 2.352462 2.656555 2.540625 2.708061 2.825348 2.901617 2.820611 2.764287 2.893277 2.758431 2.820173 2.657373 2.780932 3.002345 2.951314 2.777061 2.995328 3.012491 3.094026 2.892989 2.832976 2.601981 2.840969 2.554679 2.585593 2.666609 2.686817 2.687222 2.713853 2.791314 4.037163 2.985418 2.924937 4.115043 4.176322 5.124927 5.173853 57.410351 57.411954 57.409669 57.412139 57.381665 57.409600 57.408484 57.408448 57.407171 57.392557 57.392446 57.391509 57.396169 57.398835 57.381178 57.382850 80.086608 80.079887 80.041078 105.843682 105.844346 9.253453122902D+02 PT4591.100S 2017-06-14T09:32:01.000+02:00 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 O O N N N 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 -0.158742 -0.158913 -0.275022 -0.082767 -0.079123 0.540054 -0.355747 -0.354445 0.126706 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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 -18.79368 -18.79363 -14.08146 -14.03980 -14.03941 -10.04887 -10.04883 -9.97366 -9.96386 -9.96335 -9.94219 -9.93977 -9.92121 -9.92067 -9.91915 -9.91837 -9.91659 -9.91612 -9.91577 -9.91491 -9.91217 -1.00898 -0.99299 -0.94245 -0.91008 -0.80868 -0.79057 -0.77067 -0.72765 -0.69359 -0.68511 -0.67946 -0.64249 -0.63240 -0.58576 -0.58008 -0.55395 -0.55149 -0.53170 -0.51498 -0.47892 -0.47126 -0.45615 -0.44972 -0.44185 -0.43270 -0.41532 -0.40919 -0.40409 -0.40166 -0.39235 -0.39039 -0.38618 -0.38264 -0.38177 -0.37610 -0.36555 -0.34797 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13256 0.85909 0.98295 0.85374 1.32487 1.00522 1.03121 0.41611 0.31054 0.25900 1.13256 0.85909 0.98298 0.85403 1.30231 1.00484 1.05401 0.39682 0.31001 0.27823 1.15921 0.83097 0.82159 0.75344 0.97193 1.08297 1.02780 0.14994 0.32816 0.21709 1.15995 0.82997 0.90200 0.85456 0.94041 0.79973 1.09962 0.08596 0.27610 0.16266 1.15996 0.82996 0.90228 0.85574 0.94332 0.79689 1.09831 0.08175 0.27566 0.17372 1.17438 0.81410 0.76442 0.32026 0.78931 0.82382 0.95808 -0.13367 0.21135 -0.22468 1.17435 0.81407 0.75188 0.55359 0.93436 0.76697 0.92539 0.07636 0.23403 0.11248 1.17436 0.81403 0.75186 0.56291 0.92376 0.76269 0.93683 0.03355 0.23506 0.13821 1.17458 0.81409 0.79889 0.24335 0.88987 0.76892 0.82000 0.09203 0.13488 0.10338 1.17457 0.81409 0.79890 0.24326 0.90105 0.76927 0.80848 0.08022 0.13430 0.11555 1.17440 0.81400 0.77078 0.36030 0.84857 0.79569 0.93446 0.00152 0.21944 -0.08342 1.17440 0.81401 0.75567 0.56704 0.92454 0.73931 0.94280 0.05849 0.23171 0.14621 1.17437 0.81404 0.75354 0.55849 0.93158 0.74207 0.94033 0.03872 0.22163 0.12094 1.17445 0.81408 0.76418 0.55194 0.92060 0.80236 0.87148 0.13112 0.14916 0.07273 1.17445 0.81408 0.76413 0.55241 0.90809 0.80255 0.88372 0.11165 0.14933 0.09206 1.17442 0.81404 0.77272 0.34555 0.84499 0.79572 0.93392 0.00306 0.22023 -0.08346 1.17442 0.81405 0.75845 0.54736 0.92585 0.73868 0.93653 0.05022 0.23056 0.16300 1.17439 0.81409 0.75641 0.53746 0.93226 0.74280 0.93413 0.03795 0.22098 0.14505 1.17442 0.81418 0.75665 0.51830 0.92129 0.75633 0.92868 0.02254 0.24428 0.06677 1.17442 0.81415 0.75642 0.52750 0.91762 0.75251 0.93292 -0.01527 0.24510 0.09501 1.17444 0.81416 0.75927 0.53359 0.94237 0.74134 0.90898 0.14846 0.23734 -0.02477 0.51106 0.21328 0.51095 0.21637 0.51134 0.23461 0.50882 0.21330 0.50589 0.21418 0.50587 0.21413 0.51190 0.23625 0.50969 0.21472 0.51539 0.25255 0.51518 0.25540 0.51536 0.25317 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 O O N N N 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 -0.175293 -0.174884 -0.343091 -0.110950 -0.117585 0.502616 -0.343485 -0.333258 0.160027 0.160309 0.164250 -0.354174 -0.295709 -0.252091 -0.252475 0.178825 -0.339128 -0.295516 -0.203451 -0.200366 -0.235176 0.275659 0.272684 0.254044 0.277882 0.279934 0.280004 0.251849 0.275589 0.232068 0.229425 0.231466 0.00000 -5.40483120e-01 -9.89873768e-03 -7.09638160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3738 -0.0252 -0.1804 1.3858 -72.7282 -129.7021 -117.7378 -0.4989 2.1380 5.2668 33.9945 -22.9794 -11.0151 -0.4989 2.1380 5.2668 -76.2855 0.1820 5.1913 -4.7661 5.0840 -21.7490 47.6298 -0.4728 0.0098 -28.3187 -9693.1139 -307.9621 -974.2675 -51.8641 103.9301 -49.3409 160.1045 -31.1697 166.9956 -2418.1462 -2257.5503 -256.5120 79.8667 -2.7641 -17.8908 0 -929.7633313 6.299E-9 1.155E-4 25.2740836,-17.0846121,-8.1894715,-0.3709154,1.5895594,3.9157298 C01 [X(C16H11N3O2)] -0.5404831 -0.0098987 -0.0709638 @ -0.000016268 -0.000030747 -0.000130862 -0.000048401 -0.000161822 0.000034912 -0.000195608 -0.000152302 -0.000143279 -0.000207219 -0.000105411 0.000277714 0.000063485 0.000006027 -0.000470159 0.000186180 -0.000053046 0.000005229 0.000055569 -0.000021540 0.000042823 0.000085453 -0.000030866 0.000028477 0.000121198 0.000255211 0.000249216 0.000088179 0.000318852 0.000117266 0.000302622 0.000018050 -0.000154258 -0.000323257 0.000029164 0.000117050 -0.000126881 0.000030396 -0.000071653 -0.000018305 -0.000153475 0.000015499 0.000023323 -0.000032826 -0.000137914 -0.000069671 0.000008917 0.000177293 -0.000135471 0.000000237 0.000027434 0.000222993 0.000016854 0.000137095 0.000049872 0.000005334 -0.000090889 -0.000045776 -0.000034750 0.000075464 -0.000017163 -0.000026386 -0.000017554 -0.000040232 0.000002974 0.000000159 -0.000055740 0.000032484 -0.000022243 0.000091383 0.000013140 0.000003699 0.000013027 -0.000000692 0.000017914 -0.000026384 0.000014784 -0.000033952 -0.000034611 -0.000009027 0.000031421 0.000027681 0.000029261 -0.000004714 -0.000004915 0.000003924 -0.000034108 0.000032781 -0.000012625 0.000019033 -0.000023635 0.000031706 -0.000009801 0.000025792 0.000008201 -0.000056312 266.19009999999986 AuxInfo=1/0/N:21,19,20,17,18,12,13,7,8,14,15,16,11,6,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,21.1/rA:32O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s1s3;s2s3;s4;s7s11;s8s11;s9;s10s14;s5;s16;s16;s17;s18;s19s20;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000085328 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,19,20,17,18,12,13,7,8,14,15,16,11,6,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,21.1/rA:32O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s1s3;s2s3;s4;s7s11;s8s11;s9;s10s14;s5;s16;s16;s17;s18;s19s20;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16223.inp" -scrdir="/scratch/" chk=000085328-Freq.chk nprocshared=8 mem=31GB #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 000085328 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 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 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| 0.000462 0.000115 0.096236 0.024064 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.205812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.9694065303 232 548 232 72 72 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 32 32 32 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 0 266.19009999999986 AuxInfo=1/0/N:21,19,20,17,18,12,13,7,8,14,15,16,11,6,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,21.1/rA:32O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s1s3;s2s3;s4;s7s11;s8s11;s9;s10s14;s5;s16;s16;s17;s18;s19s20;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726254 0.000000 2.406018 2.406267 0.000000 6.550418 6.623300 5.695636 0.000000 7.544578 6.964782 6.417538 1.309111 0.000000 3.025482 3.026026 1.436730 4.259278 5.004766 0.000000 2.978618 4.338916 2.473361 3.719245 4.757654 1.418720 0.000000 4.342109 2.979314 2.475640 3.794902 4.193078 1.423368 2.462147 0.000000 1.252960 3.554599 1.439206 6.618995 7.480116 2.557588 3.052094 3.777599 0.000000 3.554542 1.252963 1.439279 6.654703 7.195478 2.557735 3.775461 3.052446 2.341201 0.000000 5.281655 5.277050 4.267999 1.431673 2.304845 2.831275 2.455719 2.449850 5.239050 5.236563 0.000000 4.261466 5.296661 3.755236 2.409220 3.574767 2.440568 1.406292 2.824712 4.435036 4.957642 1.418159 0.000000 5.304825 4.256745 3.758174 2.534903 2.793480 2.447744 2.836352 1.402363 4.962343 4.432822 1.423497 2.453096 0.000000 2.469023 3.537641 2.358320 7.974069 8.750440 3.757020 4.465708 4.777282 1.503679 2.332617 6.562239 5.855531 6.095749 0.000000 3.537713 2.468973 2.358417 7.991388 8.610925 3.757162 4.775882 4.466469 2.332607 1.503804 6.561179 6.093974 5.854274 1.358210 0.000000 8.810515 8.379754 7.816596 2.309034 1.433336 6.391950 6.010982 5.625753 8.832287 8.621565 3.610291 4.718100 4.226682 10.138660 10.032958 0.000000 9.928642 8.997707 8.735237 3.576583 2.407747 7.351093 7.165190 6.386759 9.845187 9.390486 4.712253 5.954602 5.002187 11.074748 10.843295 1.420060 0.000000 9.169020 9.322848 8.486574 2.793810 2.533759 7.051073 6.399534 6.521070 9.359044 9.433934 4.225328 5.009438 5.170749 10.746189 10.784211 1.424552 2.463700 0.000000 11.215472 10.398772 10.110339 4.758676 3.718083 8.712079 8.439321 7.786358 11.189853 10.791165 6.006684 7.167451 6.395521 12.447503 12.241638 2.452660 1.410493 2.840236 0.000000 10.546332 10.675419 9.891877 4.197130 3.793113 8.455937 7.796671 7.890922 10.761092 10.823848 5.627863 6.400913 6.521773 12.152242 12.184632 2.445822 2.827589 1.406845 2.454339 0.000000 11.496474 11.166427 10.632194 5.007211 4.257775 9.201917 8.717007 8.449949 11.606413 11.445192 6.390486 7.359373 7.048805 12.943016 12.859538 2.828146 2.445563 2.453358 1.414777 1.419252 0.000000 2.392346 4.838429 2.706538 4.578888 5.711892 2.183831 1.091282 3.453242 2.775273 4.059400 3.443256 2.169830 3.927604 4.195489 4.763963 6.887863 8.108582 7.120712 9.336462 8.490618 9.507115 0.000000 4.834542 2.388811 2.701456 4.692999 4.873360 2.184067 3.450228 1.091767 4.053232 2.767747 3.439823 3.916459 2.165418 4.756386 4.187616 6.292959 6.869316 7.320197 8.279640 8.650665 9.078223 4.355218 0.000000 4.732039 6.315124 4.649434 2.574405 3.874101 3.440353 2.180082 3.918884 5.123908 5.910297 2.164409 1.094433 3.436066 6.578752 6.950972 4.758950 6.111179 4.729298 7.188437 6.056182 7.167117 2.514529 5.010638 0.000000 6.321051 4.725655 4.650457 2.783330 2.502532 3.447001 3.929937 2.178016 5.912166 5.119139 2.172923 3.437300 1.093774 6.949184 6.573909 3.864898 4.357800 5.031064 5.768030 6.284426 6.598789 5.021168 2.511690 4.326671 0.000000 2.823337 4.578690 3.388792 8.883863 9.713985 4.737950 5.291647 5.815163 2.269319 3.403941 7.493654 6.686914 7.107153 1.089852 2.218516 11.082994 12.057223 11.628227 13.417851 13.030280 13.867907 4.859808 5.816315 7.317398 7.981615 0.000000 4.578824 2.823139 3.388884 8.915186 9.458418 4.738107 5.813515 5.292046 3.403959 2.269399 7.491688 7.104589 6.683974 2.218622 1.089866 10.886649 11.623930 11.699115 13.029124 13.091226 13.709876 5.823743 4.852046 7.982879 7.310479 2.749399 0.000000 9.862148 8.480380 8.464629 3.868151 2.567423 7.145185 7.173409 6.028459 9.654873 8.979801 4.742739 6.098061 4.711264 10.792776 10.449245 2.164832 1.095068 3.443570 2.193303 3.922224 3.449485 8.185422 6.352216 6.439780 3.882751 11.805655 11.163087 0.000000 8.479718 9.084438 8.016063 2.499447 2.779398 6.600895 5.771142 6.284173 8.772365 9.067569 3.861985 4.365114 5.028954 10.200534 10.349326 2.174075 3.445875 1.094226 3.934182 2.190083 3.455636 6.377295 7.190589 3.900634 5.124210 11.031551 11.308262 4.330024 0.000000 12.092033 10.985009 10.872459 5.717527 4.582793 9.504615 9.339650 8.482274 12.002844 11.462430 6.887512 8.113858 7.120409 13.210289 12.928891 3.445151 2.175391 3.935504 1.095270 3.447906 2.181044 10.274539 8.869572 8.203636 6.377603 14.201425 13.667600 2.532546 5.029440 0.000000 10.981572 11.454150 10.518888 4.883398 4.696724 9.093806 8.299155 8.659904 11.295264 11.525576 6.302764 6.893002 7.328235 12.722523 12.841909 3.440978 3.923482 2.171444 3.444637 1.095920 2.180622 8.887699 9.484337 6.389237 7.197644 13.555518 13.781218 5.018141 2.528170 4.350047 0.000000 12.552918 12.251625 11.724376 6.083694 5.353221 10.292923 9.783097 9.544936 12.686995 12.539781 7.476813 8.414354 8.143508 14.031660 13.954758 3.923877 3.438979 3.442928 2.180905 2.183151 1.095737 10.549718 10.164249 8.171205 7.677088 14.950668 14.804314 4.360175 4.360948 2.513840 2.508217 0.000000 C16H11N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:21,19,20,17,18,12,13,7,8,14,15,16,11,6,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,21.1/rA:32O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s1s3;s2s3;s4;s7s11;s8s11;s9;s10s14;s5;s16;s16;s17;s18;s19s20;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1956553 0.1019024 0.0948846 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= 11026 NPrTT= 57765 LenC2= 8756 LenP2D= 28262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.74D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -929.413995413617 -929.487959650599 -0.073964236982 -929.645595062817 -0.157635412218 -928.869496883320 0.776098179497 -929.699687816042 -0.830190932722 -929.758172344659 -0.058484528618 -929.762310809919 -0.004138465260 -929.763104252884 -0.000793442965 -929.763200950218 -0.000096697334 -929.763210206140 -0.000009255922 -929.763213208614 -0.000003002474 -929.763360311117 -0.000147102503 -929.763359678444 0.000000632673 -929.763360483221 -0.000000804777 -929.763360489917 -0.000000006696 -929.763360535754 -0.000000045838 -929.763360537866 -0.000000002112 -929.763360538165 -0.000000000298 -929.763360538165 0.000000000000 -929.763360538178 -0.000000000013 -929.763360538 20 9.253450260905e+02 -4.966397792450e+03 1.711319999291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778172. IVT= 183714 IEndB= 183714 NGot= 4160749568 MDV= 3795295949 LenX= 3795295949 LenY= 3795241684 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604222. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.16D-14 1.01D-09 XBig12= 1.74D+03 3.76D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.16D-14 1.01D-09 XBig12= 3.80D+02 4.07D+00. 96 vectors produced by pass 2 Test12= 1.16D-14 1.01D-09 XBig12= 3.29D+00 2.27D-01. 96 vectors produced by pass 3 Test12= 1.16D-14 1.01D-09 XBig12= 2.67D-03 5.04D-03. 89 vectors produced by pass 4 Test12= 1.16D-14 1.01D-09 XBig12= 6.72D-07 6.26D-05. 17 vectors produced by pass 5 Test12= 1.16D-14 1.01D-09 XBig12= 4.57D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.01D-09 XBig12= 4.65D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 470.798 -9.605 199.478 -1.110 6.168 83.368 838.253 -59.212 546.360 -7.049 -1.896 142.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.600S 2017-06-14T09:35:41.000+02:00 -18.79368 -18.79363 -14.08147 -14.03980 -14.03941 -10.04887 -10.04883 -9.97366 -9.96387 -9.96335 -9.94219 -9.93977 -9.92122 -9.92067 -9.91915 -9.91837 -9.91659 -9.91612 -9.91578 -9.91492 -9.91217 -1.00898 -0.99299 -0.94245 -0.91008 -0.80869 -0.79057 -0.77067 -0.72765 -0.69360 -0.68511 -0.67946 -0.64249 -0.63240 -0.58577 -0.58009 -0.55395 -0.55149 -0.53171 -0.51498 -0.47892 -0.47126 -0.45615 -0.44973 -0.44186 -0.43271 -0.41533 -0.40919 -0.40409 -0.40166 -0.39235 -0.39039 -0.38619 -0.38264 -0.38178 -0.37610 -0.36555 -0.34798 -0.33364 -0.32699 -0.32111 -0.31091 -0.30420 -0.29301 -0.28644 -0.26434 -0.24545 -0.24240 -0.23988 -0.23548 -0.20736 -0.18094 -0.15465 -0.12011 -0.05021 -0.04778 -0.04388 -0.01859 -0.00761 0.00481 0.07136 0.09107 0.09689 0.10068 0.10263 0.10558 0.10795 0.12604 0.12864 0.13030 0.13340 0.14373 0.14949 0.15360 0.15828 0.16018 0.16633 0.17919 0.18846 0.19146 0.20878 0.21592 0.22644 0.23248 0.23624 0.24244 0.25762 0.26669 0.26896 0.27187 0.27472 0.28861 0.29324 0.29583 0.29846 0.30420 0.32007 0.32540 0.32594 0.32885 0.33145 0.33756 0.34170 0.34574 0.34929 0.35067 0.35431 0.35754 0.36747 0.37160 0.38187 0.38388 0.38939 0.39225 0.40026 0.40793 0.41020 0.41395 0.41741 0.42507 0.42761 0.43141 0.43294 0.44462 0.44709 0.44924 0.45649 0.47065 0.47530 0.48689 0.49341 0.49996 0.54680 0.56595 0.57542 0.58002 0.60007 0.60835 0.60928 0.61504 0.61718 0.62717 0.63049 0.63652 0.65021 0.66796 0.67830 0.68161 0.68814 0.70885 0.71952 0.75754 0.76107 0.76250 0.82096 0.82442 0.83902 0.84997 0.87631 0.89968 0.90618 0.91070 0.92069 0.93057 0.94626 0.96984 0.97491 0.98472 0.99842 1.01810 1.03167 1.03798 1.05150 1.05632 1.09634 1.12372 1.13984 1.16174 1.20214 1.24135 1.25400 1.29643 1.30907 1.34435 1.39748 1.46647 1.47863 1.50120 1.55496 1.64316 1.65525 22.24495 22.27176 22.33672 22.41101 22.46998 22.52965 22.54431 22.54968 22.56422 22.61688 22.62650 22.64998 22.66284 22.70691 22.76048 22.76480 31.46979 31.49919 31.59467 41.50387 41.51214 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 O O N N N 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 -0.175318 -0.174877 -0.343150 -0.110908 -0.117549 0.502611 -0.343443 -0.333295 0.160049 0.160339 0.164107 -0.354243 -0.295561 -0.252122 -0.252439 0.178765 -0.339169 -0.295451 -0.203435 -0.200384 -0.235168 0.275653 0.272718 0.254051 0.277872 0.279948 0.279994 0.251857 0.275582 0.232061 0.229437 0.231468 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 O O N N N C C C C C C C C C C C C C C C C -0.175318 -0.174877 -0.343150 -0.110908 -0.117549 0.502611 -0.067789 -0.060577 0.160049 0.160339 0.164107 -0.100193 -0.017689 0.027826 0.027556 0.178765 -0.087312 -0.019869 0.028626 0.029053 -0.003700 0.00000 5.40788647e-01 6.30901464e-02 2.89743356e-02 4.70797807e+02 -9.60513529e+00 1.99477633e+02 -1.10974574e+00 6.16755547e+00 8.33676245e+01 -2.2459 -0.0006 -0.0002 0.0004 5.2538 6.1448 22.5446 29.4218 48.5319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5094 29.4171 48.5303 52.1417 79.0731 102.6589 130.7365 153.8706 173.1454 232.0307 256.1887 276.6260 279.6032 331.6043 357.2154 396.9227 406.8675 418.2258 441.6417 498.1182 516.1568 545.0703 564.8408 572.3646 608.8990 621.3968 624.1127 633.0321 683.9408 692.0140 697.7205 734.1204 739.5374 783.9001 816.6096 824.0418 832.6736 854.0857 855.4518 899.0209 938.8940 943.0709 944.2803 970.3199 986.0083 987.3830 988.9615 996.0675 1003.1310 1003.6173 1014.9044 1057.2292 1075.7166 1087.6850 1123.4429 1139.3617 1160.4534 1170.7537 1191.7824 1196.5213 1238.7040 1287.7811 1304.0300 1307.6600 1337.7515 1360.1268 1380.5024 1391.1008 1429.6473 1444.4781 1464.8605 1493.1275 1573.0332 1583.1515 1592.7455 1602.3764 1611.3903 1623.4269 1676.1065 3128.7426 3140.0287 3153.3907 3160.2154 3165.6506 3166.1110 3172.5828 3191.4339 3197.2133 3207.9159 3236.1282 4.6823 6.4118 4.2226 5.8939 5.9727 6.8598 7.5036 8.0830 8.5362 9.2995 6.3974 5.5753 4.2314 8.3590 5.8725 4.0572 2.9375 3.8428 9.3777 3.1216 6.2694 3.1383 8.4504 3.5375 6.5469 6.2597 3.2266 4.7029 7.8679 1.9048 6.7486 7.0972 3.4924 1.7807 6.3180 1.9143 1.2623 1.2868 1.6233 7.3007 6.9651 1.3128 1.4358 1.4143 6.1640 1.4491 1.3735 3.7336 1.3265 2.6566 2.0739 1.2411 1.4925 4.1598 1.4490 2.0834 1.2837 1.0610 1.5667 3.0465 2.9765 1.7187 1.3593 1.3966 6.2067 7.5092 7.1802 9.4122 3.6104 2.4274 2.2240 2.6084 7.2864 6.2352 6.9814 6.2797 6.3042 11.3447 11.4810 1.0852 1.0888 1.0930 1.0904 1.0892 1.0959 1.1000 1.0953 1.0955 1.0895 1.1110 0.0014 0.0033 0.0059 0.0094 0.0220 0.0426 0.0756 0.1128 0.1508 0.2950 0.2474 0.2514 0.1949 0.5416 0.4415 0.3766 0.2865 0.3960 1.0777 0.4563 0.9841 0.5493 1.5885 0.6828 1.4301 1.4241 0.7405 1.1104 2.1684 0.5374 1.9357 2.2536 1.1254 0.6447 2.4823 0.7659 0.5157 0.5530 0.6999 3.4766 3.6175 0.6879 0.7543 0.7846 3.5308 0.8324 0.7915 2.1825 0.7865 1.5765 1.2586 0.8173 1.0176 2.8995 1.0775 1.5935 1.0185 0.8568 1.3111 2.5698 2.6909 1.6793 1.3619 1.4071 6.5443 8.1847 8.0623 10.7314 4.3477 2.9841 2.8117 3.4263 10.6228 9.2076 10.4349 9.4998 9.6446 17.6160 19.0035 6.2592 6.3250 6.4039 6.4160 6.4312 6.4724 6.5232 6.5729 6.5977 6.6057 6.8554 0.0922 1.3219 0.9347 1.5453 0.5648 7.0300 0.7584 3.8203 1.3967 1.4818 1.4603 0.8814 0.0125 16.0214 3.3164 1.8687 0.0074 0.7126 0.1128 0.5145 18.4843 17.0671 0.8576 15.6889 1.1200 27.0496 9.4749 5.8342 40.2062 60.5317 0.3889 6.6323 4.9329 45.3200 0.0191 41.9284 4.4094 11.1679 81.1038 0.9876 17.1305 0.2359 7.7148 6.1357 1.4196 4.6002 0.1374 11.9942 0.7829 2.0436 9.8861 46.4248 11.6162 42.5162 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