Gaussian 09 GINC-KIMIK2107 CBGUSER 000151523 EM64L-G09RevD.01 2-Sep-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 168.10849999999994 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,5,11,6,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s3;s5;s6;s6;s7;s8;s1s3;s9s10;s11;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21754.inp" -scrdir="/scratch/" chk=000151523.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 11 4 4 5 11 6 14 15 7 8 9 16 10 17 12 18 12 19 13 20 21 22 23 1.2334 1.2358 1.4886 1.4562 1.3925 1.5055 1.0969 1.098 1.388 1.3879 1.3949 1.0852 1.3948 1.0858 1.3951 1.0861 1.3948 1.0862 1.512 1.0861 1.0943 1.0934 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 2 3 3 3 6 6 14 5 5 7 6 6 9 6 6 10 7 7 12 8 8 12 1 1 3 9 9 10 11 11 11 21 21 22 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 11 11 3 6 14 15 14 15 15 7 8 8 9 16 16 10 17 17 12 18 18 12 19 19 3 13 13 10 20 20 21 22 23 22 23 23 118.8377 120.5847 120.5775 113.5944 111.8807 110.7105 108.7715 111.2113 109.0868 104.9045 119.5055 119.5062 120.9884 119.5037 121.5489 118.9405 119.516 121.322 119.161 119.9986 120.0226 119.9785 119.996 120.0108 119.9932 123.9994 119.5389 116.4616 119.9974 120.0008 120.0018 109.4344 110.2355 110.2519 108.32 108.3182 110.2307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 4 4 4 11 11 11 4 4 5 5 3 3 14 14 15 15 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 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 4 4 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 2 2 6 14 15 6 14 15 1 13 1 13 7 8 7 8 7 8 9 16 9 16 10 17 10 17 12 18 12 18 12 19 12 19 10 20 10 20 9 20 9 20 21 22 23 21 22 23 0.0068 179.9992 89.9933 -34.6643 -149.431 -89.999 145.3434 30.5767 -179.9958 -0.0862 -0.0036 179.906 -90.0111 90.0004 34.3675 -145.621 149.5969 -30.3916 -179.9915 -0.9498 -0.0031 179.0386 -179.9954 0.3581 0.0162 -179.6303 -0.0096 179.7743 -179.0764 0.7076 -0.0166 -179.9174 179.6376 -0.2633 0.0091 179.9335 -179.7749 0.1495 0.004 -179.9204 179.9049 -0.0195 -0.0914 118.9411 -119.1316 179.9948 -60.9727 60.9546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4566 LenP2D= 15881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.47D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.00637 0.00914 0.01102 0.01616 0.01783 0.02154 0.02156 0.02157 0.02159 0.02172 0.02192 0.02201 0.02238 0.03342 0.03518 0.05584 0.06374 0.07131 0.07442 0.09817 0.12597 0.13442 0.15377 0.16000 0.16000 0.16001 0.16011 0.16055 0.16187 0.16389 0.21388 0.22001 0.22105 0.22933 0.23660 0.25002 0.25137 0.25746 0.29429 0.30832 0.32786 0.33938 0.34140 0.34425 0.34466 0.34498 0.35260 0.35270 0.35273 0.35299 0.35520 0.37885 0.42346 0.42922 0.44351 0.46453 0.46528 0.47523 0.48850 0.51798 0.77597 0.84835 RFO step: Lambda=-2.75202077D-06. 1 2 3 0.00228587 0.00000546 0.00000000 0.00000309 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.37555 2.40876 2.67322 2.82521 2.71594 2.88296 2.08543 2.08173 2.68041 2.68068 2.67015 2.07099 2.66998 2.07139 2.67284 2.07062 2.67350 2.07055 2.86341 2.07083 2.07839 2.08470 2.08429 2.13628 2.03115 2.11576 1.99148 1.97384 1.84814 1.84784 1.93433 1.93721 1.91854 2.10186 2.09803 2.08326 2.09955 2.08482 2.09880 2.09916 2.08393 2.10009 2.09691 2.09152 2.09475 2.09718 2.09135 2.09465 2.07379 2.16907 2.04031 2.09031 2.09635 2.09652 1.88559 1.93809 1.94168 1.91792 1.91830 1.86253 -0.00477 3.13559 1.56394 -0.55757 -2.59437 -1.57635 2.58532 0.54852 3.12494 -0.02327 -0.01787 3.11710 -1.59246 1.55841 0.47977 -2.65254 2.61688 -0.51543 -3.13085 0.01611 0.00155 -3.13469 3.13200 -0.01500 -0.00041 3.13577 -0.00162 3.13914 3.13457 -0.00786 -0.00065 -3.13876 -3.13679 0.00829 0.00054 3.14039 -3.14021 -0.00037 0.00059 -3.13925 3.13869 -0.00116 0.00343 2.10781 -2.10361 -3.13114 -1.02676 1.04500 0.00020 -0.00003 0.00038 -0.00013 0.00015 -0.00017 0.00009 -0.00010 -0.00004 -0.00009 -0.00016 -0.00002 -0.00013 0.00003 -0.00009 -0.00001 -0.00014 0.00000 -0.00016 0.00000 0.00000 -0.00005 0.00000 0.00022 -0.00033 0.00011 0.00055 0.00004 0.00004 -0.00013 0.00001 -0.00006 0.00010 0.00023 -0.00018 -0.00005 -0.00002 -0.00007 0.00009 0.00005 -0.00008 0.00003 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00003 -0.00016 0.00009 0.00007 -0.00001 0.00001 0.00000 -0.00007 -0.00016 0.00003 0.00012 0.00005 0.00004 -0.00003 0.00001 0.00009 0.00003 -0.00004 0.00006 0.00000 -0.00007 -0.00013 0.00009 -0.00009 0.00013 -0.00009 -0.00008 -0.00001 0.00001 0.00008 0.00010 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00012 0.00013 0.00009 -0.00011 -0.00011 -0.00014 0.00082 -0.00024 0.00053 -0.00020 -0.00047 0.00010 -0.00001 -0.00018 0.00004 0.00013 -0.00014 -0.00003 -0.00017 -0.00004 -0.00018 -0.00003 -0.00010 -0.00005 -0.00066 -0.00005 -0.00031 0.00005 0.00004 0.00047 -0.00116 0.00069 0.00048 0.00019 -0.00034 -0.00031 -0.00018 -0.00030 0.00097 0.00022 0.00005 -0.00028 0.00013 -0.00050 0.00038 0.00012 -0.00058 0.00045 0.00005 0.00001 -0.00005 0.00002 0.00001 -0.00003 -0.00071 -0.00019 0.00089 -0.00004 -0.00002 0.00007 -0.00030 -0.00004 0.00035 0.00033 0.00036 -0.00068 0.00030 0.00170 0.00306 0.00340 0.00259 0.00159 0.00193 0.00112 -0.00367 0.00189 -0.00229 0.00327 -0.00287 -0.00245 -0.00330 -0.00288 -0.00240 -0.00198 0.00021 0.00031 -0.00021 -0.00011 -0.00028 -0.00071 0.00013 -0.00029 0.00027 -0.00003 0.00017 -0.00013 -0.00012 0.00008 0.00031 0.00052 -0.00026 -0.00033 0.00004 -0.00002 0.00019 0.00025 -0.00002 0.00004 0.00237 0.00255 0.00191 -0.00353 -0.00334 -0.00399 -0.00039 -0.00009 0.00097 -0.00034 0.00048 -0.00060 0.00028 0.00000 -0.00010 -0.00023 -0.00015 0.00005 -0.00009 0.00016 0.00006 0.00003 -0.00011 0.00006 0.00018 0.00006 0.00035 -0.00011 -0.00006 -0.00009 0.00004 0.00005 0.00045 -0.00026 0.00088 -0.00091 0.00058 -0.00052 0.00024 0.00043 -0.00061 0.00018 -0.00021 0.00010 0.00011 0.00004 0.00017 -0.00021 0.00010 -0.00022 0.00012 -0.00011 -0.00009 0.00020 0.00016 0.00023 -0.00039 0.00000 0.00007 -0.00007 -0.00004 -0.00056 -0.00045 0.00030 0.00012 0.00065 -0.00173 -0.00154 0.00007 -0.00109 -0.00135 -0.00013 -0.00129 -0.00155 0.00026 0.00107 0.00045 0.00126 0.00148 0.00149 0.00283 0.00284 0.00318 0.00319 -0.00008 -0.00033 -0.00009 -0.00034 0.00012 0.00001 0.00013 0.00001 0.00001 -0.00007 0.00026 0.00017 -0.00008 -0.00007 0.00004 0.00004 0.00005 0.00011 0.00013 0.00019 -0.00001 -0.00008 -0.00002 -0.00008 0.00086 0.00086 0.00102 0.00000 0.00000 0.00016 0.00043 -0.00033 0.00150 -0.00055 0.00000 -0.00050 0.00026 -0.00019 -0.00006 -0.00010 -0.00030 0.00002 -0.00026 0.00012 -0.00013 0.00000 -0.00021 0.00001 -0.00048 0.00000 0.00004 -0.00006 -0.00003 0.00038 -0.00112 0.00075 0.00093 -0.00007 0.00054 -0.00122 0.00039 -0.00082 0.00122 0.00066 -0.00056 -0.00010 -0.00008 -0.00040 0.00049 0.00016 -0.00041 0.00025 0.00015 -0.00022 0.00007 -0.00008 -0.00008 0.00016 -0.00054 0.00005 0.00051 -0.00004 0.00004 0.00000 -0.00035 -0.00059 -0.00011 0.00062 0.00048 -0.00002 -0.00143 0.00016 0.00312 0.00231 0.00124 0.00146 0.00064 -0.00043 -0.00341 0.00296 -0.00183 0.00454 -0.00139 -0.00096 -0.00047 -0.00005 0.00079 0.00121 0.00012 -0.00002 -0.00030 -0.00045 -0.00016 -0.00070 0.00026 -0.00028 0.00028 -0.00010 0.00043 0.00004 -0.00020 0.00001 0.00036 0.00057 -0.00021 -0.00022 0.00017 0.00017 0.00017 0.00017 -0.00004 -0.00004 0.00323 0.00341 0.00293 -0.00353 -0.00334 -0.00383 2.37598 2.40843 2.67472 2.82466 2.71594 2.88247 2.08570 2.08154 2.68034 2.68058 2.66985 2.07101 2.66972 2.07151 2.67271 2.07062 2.67329 2.07056 2.86293 2.07083 2.07843 2.08464 2.08427 2.13665 2.03002 2.11651 1.99241 1.97376 1.84868 1.84662 1.93473 1.93639 1.91976 2.10252 2.09747 2.08316 2.09947 2.08441 2.09929 2.09932 2.08352 2.10034 2.09706 2.09131 2.09482 2.09710 2.09127 2.09481 2.07325 2.16912 2.04082 2.09026 2.09640 2.09652 1.88524 1.93749 1.94157 1.91854 1.91878 1.86251 -0.00620 3.13575 1.56707 -0.55526 -2.59313 -1.57490 2.58596 0.54809 3.12154 -0.02031 -0.01970 3.12164 -1.59385 1.55745 0.47930 -2.65259 2.61767 -0.51422 -3.13072 0.01608 0.00124 -3.13514 3.13184 -0.01570 -0.00015 3.13549 -0.00134 3.13903 3.13500 -0.00781 -0.00085 -3.13874 -3.13644 0.00886 0.00033 3.14017 -3.14004 -0.00020 0.00077 -3.13908 3.13865 -0.00119 0.00665 2.11122 -2.10069 -3.13467 -1.03010 1.04117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000552 0.000109 0.009509 0.002286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.926132e-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 1 2 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 11 4 4 5 11 6 14 15 7 8 9 16 10 17 12 18 12 19 13 20 21 22 23 1.2571 1.2747 1.4146 1.495 1.4372 1.5256 1.1036 1.1016 1.4184 1.4186 1.413 1.0959 1.4129 1.0961 1.4144 1.0957 1.4148 1.0957 1.5153 1.0958 1.0998 1.1032 1.103 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0002|-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 4 4 5 2 3 3 3 6 6 14 5 5 7 6 6 9 6 6 10 7 7 12 8 8 12 1 1 3 9 9 10 11 11 11 21 21 22 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 11 11 3 6 14 15 14 15 15 7 8 8 9 16 16 10 17 17 12 18 18 12 19 19 3 13 13 10 20 20 21 22 23 22 23 23 122.3996 116.3762 121.2241 114.1034 113.0926 105.8908 105.8734 110.8291 110.9939 109.9243 120.4277 120.2082 119.362 120.2955 119.4513 120.2525 120.2728 119.4001 120.3263 120.1443 119.8354 120.0203 120.1596 119.8256 120.0146 118.8192 124.2784 116.9012 119.7657 120.1122 120.122 108.0364 111.0442 111.2502 109.8885 109.9105 106.7154 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 11 4 4 4 11 11 11 4 4 5 5 3 3 14 14 15 15 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 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 4 4 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 2 2 6 14 15 6 14 15 1 13 1 13 7 8 7 8 7 8 9 16 9 16 10 17 10 17 12 18 12 18 12 19 12 19 10 20 10 20 9 20 9 20 21 22 23 21 22 -0.2733 179.6558 89.6074 -31.9464 -148.6462 -90.3184 148.1278 31.428 179.046 -1.3335 -1.0239 178.5966 -91.2412 89.2904 27.4889 -151.9795 149.9363 -29.5322 -179.3843 0.9228 0.0887 -179.6042 179.4504 -0.8593 -0.0237 179.6666 -0.0926 179.8593 179.5978 -0.4502 -0.0375 -179.8375 -179.7249 0.4751 0.0309 179.9308 -179.921 -0.021 0.034 -179.8659 179.8336 -0.0663 0.1963 120.7684 -120.5282 -179.4013 -58.8292 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 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-0.50675 -0.31258 -0.12293 1.75029 0.15783 -0.43798 -0.38244 0.05959 -0.13597 -0.21843 0.54148 -0.27749 -0.06124 0.05949 -0.00490 -0.23814 0.04079 -0.01224 0.00693 -0.16017 0.03250 -0.22710 0.17834 -0.23051 0.10513 -0.21191 -0.05042 -0.15855 -0.00277 0.06380 0.29672 -0.04510 0.19971 -0.10515 0.20269 0.09990 0.26128 0.00273 -0.34042 0.06129 0.35472 0.16992 -0.08615 -0.12219 0.22369 0.00409 -0.28351 -0.25365 0.19518 0.20426 -0.30802 0.37315 -0.96041 -0.26243 0.17052 -0.48529 0.55984 0.33553 -0.48897 -0.32333 0.58744 0.53512 2.01210 -0.24424 -0.94414 -0.25582 0.39201 -0.12580 -0.35066 -0.05988 0.17938 -0.07786 -0.01060 -0.00390 0.04036 -0.02708 -0.04669 -0.11698 0.00778 0.02078 -0.00175 -0.13384 -0.00638 -0.00287 0.00053 -0.00557 -0.00595 0.01006 -0.00602 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13250 0.85917 0.97613 0.85065 1.18109 1.09132 1.11546 0.39409 0.25110 0.36579 1.13268 0.85888 0.99250 0.91728 1.10919 1.09045 1.11713 0.32275 0.27191 0.36289 1.15948 0.83065 0.85539 0.69954 1.02588 0.94640 1.03436 0.24204 0.05555 0.26976 1.16065 0.82941 0.97868 0.86769 0.93751 0.81092 0.89431 0.17741 0.02329 0.20752 1.17417 0.81418 0.72573 0.73593 0.82891 0.99964 0.86796 0.05458 0.29656 0.14048 1.17434 0.81397 0.75851 0.33125 0.87047 0.93768 0.81032 -0.09476 -0.22593 0.13216 1.17435 0.81402 0.75448 0.53221 0.89714 0.94826 0.79393 0.08118 0.19716 0.20021 1.17435 0.81400 0.75449 0.53774 0.90251 0.94137 0.79520 0.10106 0.15124 0.21431 1.17438 0.81411 0.75643 0.50778 0.89741 0.93755 0.79039 0.07895 0.07082 0.20685 1.17438 0.81410 0.75652 0.50895 0.89367 0.94381 0.78783 0.04802 0.12015 0.19247 1.17453 0.81415 0.80244 0.19814 0.83606 0.84272 0.81870 0.08609 0.04686 0.10518 1.17439 0.81414 0.75684 0.51507 0.90926 0.92117 0.79358 0.16683 -0.03414 0.21934 1.17415 0.81428 0.72904 0.70105 0.89361 0.96285 0.90333 0.17584 0.22663 0.17639 0.50944 0.22684 0.50836 0.22596 0.51868 0.21381 0.51726 0.21102 0.52047 0.24610 0.52033 0.24529 0.52036 0.24390 0.50761 0.24130 0.50749 0.24369 0.50790 0.24633 0.3250 0.1639 0.1663 0.4001 -67.6441 -82.3613 -73.9178 -0.3447 1.5073 -2.7505 6.9969 -7.7202 0.7233 -0.3447 1.5073 -2.7505 1.6097 1.0875 -6.5393 31.1896 -2.1995 19.9150 -7.4416 2.0292 1.3831 8.3230 -2063.0505 -871.4295 -266.8027 -1.3008 59.2713 -21.7582 -4.2646 4.3641 3.7733 -506.5064 -420.2374 -181.5503 -20.1440 3.5742 0.8847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,12,9,10,7,8,5,11,6,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s3;s5;s6;s6;s7;s8;s1s3;s9s10;s11;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.575941 0.000000 2.321139 2.258014 0.000000 3.570463 1.274662 1.414606 0.000000 2.823833 2.738018 1.495034 2.550027 0.000000 3.510357 3.408752 2.520265 3.391662 1.525599 0.000000 4.819183 3.350298 3.386856 3.762312 2.555619 1.418411 0.000000 3.425025 4.705323 3.367055 4.450756 2.552939 1.418554 2.448948 0.000000 5.783433 4.611959 4.636089 5.002298 3.854977 2.455701 1.412980 2.826803 0.000000 4.685788 5.672049 4.621041 5.537649 3.852972 2.455470 2.826347 1.412892 2.447230 0.000000 1.257088 3.554103 1.437213 2.423458 2.555074 3.399381 4.488368 3.732745 5.569619 4.980503 0.000000 5.731458 5.636891 5.144677 5.771601 4.364360 2.838800 2.450368 2.450783 1.414407 1.414757 5.778077 0.000000 2.453952 4.027200 2.516389 2.752700 3.913031 4.695988 5.589686 5.046564 6.613906 6.161130 1.515250 6.865824 0.000000 3.784594 2.364562 2.087214 2.632604 1.103563 2.177754 2.696658 3.424221 4.087042 4.599306 3.363863 4.865844 4.565462 0.000000 2.438384 3.706124 2.085562 3.351922 1.101604 2.178348 3.419543 2.702699 4.595537 4.090590 2.620945 4.865413 4.099485 1.805532 0.000000 5.287524 2.713753 3.448490 3.464156 2.753746 2.177507 1.095919 3.440374 2.181254 3.922246 4.751388 3.444669 5.732023 2.484432 3.743588 0.000000 2.752137 5.168798 3.413449 4.692959 2.748436 2.177254 3.440200 1.096131 3.922917 2.182140 3.399719 3.445763 4.755214 3.749957 2.495149 4.342397 0.000000 6.794034 5.021436 5.451352 5.597246 4.730771 3.446720 2.176615 3.922526 1.095725 3.441022 6.475726 2.179887 7.424328 4.786811 5.545979 2.510265 5.018636 0.000000 5.074361 6.677438 5.429085 6.431241 4.727974 3.446485 3.922031 2.176399 3.440892 1.095688 5.558831 2.180111 6.697478 5.551434 4.792240 5.017929 2.511324 4.347615 0.000000 6.714951 6.623593 6.208844 6.785965 5.460185 3.934633 3.443421 3.443811 2.180966 2.181386 6.792095 1.095835 7.819749 5.940966 5.940384 4.350580 4.351833 2.512380 2.512780 0.000000 2.563806 5.111760 3.420136 3.839057 4.682669 5.400483 6.410908 5.505254 7.352714 6.577652 2.130167 7.428691 1.099837 5.436275 4.673483 6.668177 5.032723 8.219849 6.956823 8.340021 0.000000 3.177194 3.905146 2.810489 2.705128 4.228927 4.743993 5.422389 5.123059 6.321407 6.065688 2.171056 6.609700 1.103178 4.861138 4.643726 5.545360 5.015561 7.040792 6.630123 7.496159 1.803375 0.000000 3.178166 3.912548 2.820916 2.702664 4.250649 5.263706 6.073940 5.818271 7.216650 7.002143 2.173471 7.628415 1.102961 4.673987 4.452945 6.032976 5.568016 7.964472 7.617495 8.618918 1.803441 1.770155 0.000000 1.3217102 0.5383561 0.4272554 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= 147 147 147 147 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4548 LenP2D= 15752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.07D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.737950762566 -607.049745322257 0.688205440310 -607.505435434587 -0.455690112331 -605.744333342897 1.761102091690 -607.977931967114 -2.233598624216 -607.989745593908 -0.011813626794 -608.061805435939 -0.072059842031 -608.063254089029 -0.001448653089 -608.064184770353 -0.000930681325 -608.064273730996 -0.000088960643 -608.064283785749 -0.000010054753 -608.064286349996 -0.000002564248 -608.064221449793 0.000064900203 -608.064221263035 0.000000186758 -608.064221589890 -0.000000326854 -608.064221718524 -0.000000128635 -608.064221784496 -0.000000065972 -608.064221787290 -0.000000002794 -608.064221787573 -0.000000000283 -608.064221787591 -0.000000000019 -608.064221787593 -0.000000000002 -608.064221788 21 6.059366719263e+02 -2.944268210947e+03 9.678053644383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 2818572288 MDV= 2754350618 LenX= 2754350618 LenY= 2754327677 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27848129e-01 6.44794803e-02 6.54246468e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021256246 -0.029232025 -0.025085719 0.014822298 0.020707313 -0.010229857 0.006138184 0.025840792 -0.009096005 -0.020390640 -0.035027367 0.011509665 0.007387260 -0.006662483 -0.018409659 -0.018693236 0.005447557 -0.011070591 0.008952836 0.015291975 0.003806583 0.004103132 -0.016749019 0.000278242 0.006673014 0.008778697 0.003888229 0.004384625 -0.010936663 0.001969980 -0.033769841 0.010284379 0.032498111 0.011794206 -0.001390017 0.006399334 -0.001580750 0.002280536 0.001618425 -0.002985412 0.008386317 0.003878654 -0.004826841 -0.005439613 0.001036695 -0.005022294 0.004758314 -0.001855922 -0.006015924 -0.003307352 -0.002438144 0.003596890 0.005250789 0.001921003 0.002414898 -0.006013065 0.000642981 0.006087797 -0.000880076 0.002946643 0.001100566 -0.004609647 -0.001756052 -0.001205702 0.006332726 0.005348770 -0.004221311 0.006887933 0.002198635 0.035027367 0.012124460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.076865965849 -608.076949123202 -0.000083157353 -608.076925364766 0.000023758435 -608.076950482644 -0.000025117877 -608.076951400922 -0.000000918278 -608.076951655644 -0.000000254722 -608.076951666828 -0.000000011184 -608.076951667467 -0.000000000639 -608.076951667499 -0.000000000032 -608.076951667519 -0.000000000020 -608.076951667537 -0.000000000018 -608.076951668 11 6.052384098979e+02 -2.922147140872e+03 9.571908126368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 2818572288 MDV= 2754350618 LenX= 2754350618 LenY= 2754327677 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815150 -18.780628 -14.140413 -14.092289 -10.041673 -9.955777 -9.926271 -9.917501 -9.912843 -9.912114 -9.912042 -9.911033 -9.910577 -1.076019 -0.991748 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81515 -18.78063 -14.14041 -14.09229 -10.04167 -9.95578 -9.92627 -9.91750 -9.91284 -9.91211 -9.91204 -9.91103 -9.91058 -1.07602 -0.99175 -0.89211 -0.78536 -0.72854 -0.69313 -0.67992 -0.66508 -0.62339 -0.55307 -0.54587 -0.50023 -0.47798 -0.47055 -0.45512 -0.44106 -0.41774 -0.41297 -0.40087 -0.38884 -0.37922 -0.37816 -0.37285 -0.36283 -0.35222 -0.34159 -0.32838 -0.31567 -0.30369 -0.26548 -0.24815 -0.23228 -0.23036 -0.21194 -0.13688 -0.05602 -0.04615 -0.04391 0.07151 0.07835 0.08788 0.09075 0.09627 0.11871 0.12679 0.13206 0.13721 0.14680 0.14907 0.15256 0.16356 0.16425 0.17999 0.18644 0.21414 0.22002 0.23265 0.23542 0.24395 0.26729 0.27046 0.27207 0.27591 0.30117 0.31262 0.31872 0.32844 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-0.08871 0.11204 -0.44283 0.48374 -0.33720 -0.57629 -0.01561 0.55310 -0.06255 -1.98294 -0.21352 -1.15865 0.28694 -0.07689 -0.05429 -0.19546 0.03759 0.25492 -0.08050 -0.02438 0.01022 -0.00621 0.09256 -0.04481 -0.12137 0.00711 -0.02092 -0.11648 0.07316 -0.00649 -0.00132 0.00110 -0.00619 -0.00893 0.01044 -0.01185 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13255 0.85913 0.97781 0.86450 1.16692 1.10824 1.09286 0.39159 0.27626 0.36000 1.13273 0.85887 0.99152 0.92945 1.12275 1.05527 1.11770 0.35143 0.27839 0.38789 1.15952 0.83064 0.85829 0.70404 1.01598 0.94464 1.03281 0.24562 0.05195 0.28127 1.16053 0.82955 0.96663 0.85888 0.95974 0.81832 0.89616 0.19254 0.01293 0.21789 1.17426 0.81417 0.72870 0.74181 0.80912 0.99958 0.85030 0.05574 0.28210 0.14271 1.17440 0.81404 0.75657 0.37618 0.85720 0.92314 0.80168 -0.08943 -0.24442 0.14386 1.17440 0.81406 0.75450 0.55620 0.88904 0.93746 0.78223 0.07996 0.18364 0.20691 1.17440 0.81405 0.75415 0.56038 0.89587 0.92918 0.78437 0.09850 0.14370 0.21682 1.17442 0.81415 0.75609 0.52217 0.89039 0.92943 0.78383 0.07740 0.06748 0.21029 1.17442 0.81415 0.75586 0.52461 0.88576 0.93604 0.78166 0.04551 0.11347 0.20080 1.17465 0.81412 0.80665 0.21909 0.82256 0.82198 0.80443 0.08298 0.04517 0.10283 1.17443 0.81417 0.75676 0.53126 0.90341 0.91096 0.78491 0.16258 -0.03040 0.22375 1.17417 0.81431 0.72826 0.70933 0.88768 0.96263 0.89689 0.17194 0.22341 0.17282 0.50608 0.24007 0.50594 0.23585 0.51358 0.22839 0.51305 0.22492 0.51565 0.25580 0.51571 0.25560 0.51567 0.25357 0.50482 0.24784 0.50171 0.24057 0.50205 0.24213 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 O O N N C C C C C C C C C H H H H H H H H H H -0.229864 -0.226004 -0.124765 0.086813 -0.598495 0.486784 -0.378396 -0.371428 -0.225664 -0.232263 0.305556 -0.231836 -0.741437 0.253857 0.258209 0.258023 0.262032 0.228552 0.228692 0.230758 0.247336 0.257723 0.255816 0.00000 7.39176226e-02 -2.02247628e-01 1.31191452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1879 -0.5141 0.3335 0.6409 -65.9745 -83.4988 -74.3383 1.2830 1.0997 -3.3024 8.6294 -8.8949 0.2655 1.2830 1.0997 -3.3024 -1.5596 -2.5879 -4.4515 34.2275 -4.8825 24.2848 -9.1603 2.4238 1.4885 8.7802 -2154.5484 -877.2306 -269.7276 7.5741 55.1869 -10.5408 -9.5522 2.0753 3.5853 -530.8557 -441.1607 -182.6806 -22.9834 3.9290 0.4353 0 -608.0769517 3.161E-9 1.815E-4 6.4157482,-6.6131718,0.1974236,0.9538926,0.8175986,-2.4552298 C01 [X(C9H10N2O2)] 0.0739176 -0.2022476 0.1311915 @ -0.000055665 -0.000077048 -0.000353453 -0.000139967 0.000101835 0.000160927 0.000342202 -0.000406057 -0.000535964 -0.000010022 0.000227538 -0.000029256 0.000032341 0.000040035 -0.000090245 -0.000202163 0.000068931 -0.000033545 0.000276380 0.000003359 0.000134903 0.000170320 0.000080426 -0.000008337 -0.000133700 -0.000163106 -0.000025761 -0.000028408 0.000108774 0.000015389 0.000046138 0.000024510 0.001010952 -0.000082870 -0.000015153 -0.000054952 -0.000205065 -0.000001381 -0.000167945 0.000029420 0.000104531 -0.000002515 -0.000017930 -0.000061116 0.000234223 -0.000047114 -0.000051297 -0.000038511 -0.000070640 0.000004526 -0.000007129 -0.000013392 0.000000554 -0.000008317 -0.000015464 -0.000010412 -0.000022904 -0.000003250 -0.000014166 -0.000006031 0.000032199 -0.000020665 -0.000076708 0.000082057 0.000027979 -0.000100732 0.000014592 0.000027402 0.000005912 168.10849999999994 AuxInfo=1/0/N:13,12,9,10,7,8,5,11,6,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s3;s5;s6;s6;s7;s8;s1s3;s9s10;s11;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000151523 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,5,11,6,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s3;s5;s6;s6;s7;s8;s1s3;s9s10;s11;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19502.inp" -scrdir="/scratch/" chk=000151523-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.001013 0.000182 0.019199 0.005342 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.799189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 751.6409911789 150 352 150 47 47 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 23 23 23 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,9,10,7,8,5,11,6,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s3;s5;s6;s6;s7;s8;s1s3;s9s10;s11;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.575941 0.000000 2.321138 2.258015 0.000000 3.570462 1.274662 1.414606 0.000000 2.823832 2.738019 1.495034 2.550027 0.000000 3.510356 3.408753 2.520265 3.391661 1.525599 0.000000 4.819182 3.350299 3.386857 3.762312 2.555619 1.418411 0.000000 3.425024 4.705324 3.367055 4.450755 2.552939 1.418554 2.448948 0.000000 5.783433 4.611959 4.636090 5.002298 3.854977 2.455701 1.412980 2.826804 0.000000 4.685787 5.672050 4.621041 5.537648 3.852972 2.455470 2.826346 1.412893 2.447231 0.000000 1.257088 3.554104 1.437213 2.423458 2.555074 3.399380 4.488368 3.732744 5.569619 4.980503 0.000000 5.731457 5.636891 5.144677 5.771600 4.364360 2.838799 2.450367 2.450783 1.414406 1.414757 5.778077 0.000000 2.453952 4.027199 2.516388 2.752699 3.913031 4.695988 5.589686 5.046564 6.613906 6.161129 1.515250 6.865824 0.000000 3.784594 2.364562 2.087214 2.632603 1.103563 2.177754 2.696658 3.424221 4.087043 4.599306 3.363863 4.865844 4.565462 0.000000 2.438385 3.706124 2.085563 3.351921 1.101604 2.178348 3.419543 2.702699 4.595537 4.090590 2.620946 4.865413 4.099485 1.805531 0.000000 5.287523 2.713753 3.448490 3.464155 2.753745 2.177507 1.095920 3.440374 2.181254 3.922246 4.751387 3.444669 5.732022 2.484432 3.743587 0.000000 2.752137 5.168799 3.413450 4.692959 2.748437 2.177255 3.440200 1.096131 3.922917 2.182140 3.399719 3.445764 4.755214 3.749957 2.495149 4.342397 0.000000 6.794033 5.021436 5.451352 5.597246 4.730771 3.446720 2.176615 3.922526 1.095725 3.441023 6.475726 2.179888 7.424327 4.786811 5.545979 2.510265 5.018637 0.000000 5.074361 6.677439 5.429086 6.431241 4.727975 3.446486 3.922030 2.176400 3.440893 1.095688 5.558831 2.180111 6.697479 5.551435 4.792241 5.017929 2.511325 4.347616 0.000000 6.714950 6.623594 6.208845 6.785965 5.460185 3.934633 3.443421 3.443811 2.180965 2.181386 6.792094 1.095835 7.819748 5.940966 5.940384 4.350580 4.351833 2.512380 2.512780 0.000000 2.563807 5.111761 3.420136 3.839058 4.682669 5.400483 6.410908 5.505254 7.352715 6.577652 2.130167 7.428692 1.099838 5.436275 4.673484 6.668177 5.032723 8.219849 6.956824 8.340021 0.000000 3.177192 3.905146 2.810489 2.705128 4.228927 4.743992 5.422389 5.123058 6.321407 6.065687 2.171055 6.609699 1.103177 4.861138 4.643726 5.545359 5.015560 7.040791 6.630122 7.496158 1.803375 0.000000 3.178166 3.912548 2.820916 2.702665 4.250649 5.263706 6.073941 5.818271 7.216650 7.002142 2.173471 7.628415 1.102961 4.673987 4.452946 6.032976 5.568016 7.964472 7.617495 8.618918 1.803441 1.770155 0.000000 C9H10N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,12,9,10,7,8,5,11,6,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s3;s5;s6;s6;s7;s8;s1s3;s9s10;s11;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3217102 0.5383561 0.4272555 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= 4851 NPrTT= 25056 LenC2= 4548 LenP2D= 15752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.07D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.757713410496 -607.729165001692 0.028548408804 -607.511606855164 0.217558146528 -605.813188589118 1.698418266046 -605.813110711294 0.000077877823 -605.886118209129 -0.073007497835 -605.692422913375 0.193695295755 -596.321373661848 9.371049251527 -607.451786323163 -11.130412661315 -607.681753275856 -0.229966952693 -607.877138565359 -0.195385289503 -607.819815677225 0.057322888134 -607.966686317562 -0.146870640338 -608.074189040805 -0.107502723243 -608.076149607260 -0.001960566456 -608.076812389650 -0.000662782390 -608.076938713006 -0.000126323356 -608.076959476490 -0.000020763484 -608.076960650321 -0.000001173831 -608.076960862234 -0.000000211914 -608.076960921647 -0.000000059412 -608.076960923902 -0.000000002255 -608.076960924057 -0.000000000155 -608.076960924092 -0.000000000035 -608.076960924084 0.000000000008 -608.076960924 25 6.052383554200e+02 -2.922147100330e+03 9.571907928071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943919. IVT= 89044 IEndB= 89044 NGot= 2818572288 MDV= 2754349770 LenX= 2754349770 LenY= 2754326829 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 4.39D+02 1.40D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 3.28D+02 5.38D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 1.32D+00 1.13D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.07D-03 4.17D-03. 53 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.06D-07 3.46D-05. 5 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 6.76D-12 4.96D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.68D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.292 -0.514 134.756 8.937 -3.947 72.901 214.340 -2.415 356.535 28.373 -27.379 126.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.900S Sat Sep 2 17:06:08 2017 -18.81515 -18.78063 -14.14041 -14.09229 -10.04167 -9.95578 -9.92627 -9.91750 -9.91284 -9.91212 -9.91204 -9.91104 -9.91058 -1.07602 -0.99175 -0.89211 -0.78536 -0.72854 -0.69313 -0.67992 -0.66508 -0.62339 -0.55307 -0.54587 -0.50023 -0.47798 -0.47055 -0.45512 -0.44106 -0.41774 -0.41297 -0.40087 -0.38884 -0.37922 -0.37816 -0.37285 -0.36283 -0.35222 -0.34159 -0.32838 -0.31567 -0.30369 -0.26548 -0.24815 -0.23228 -0.23036 -0.21195 -0.13688 -0.05602 -0.04615 -0.04391 0.07151 0.07835 0.08788 0.09075 0.09627 0.11871 0.12679 0.13205 0.13721 0.14680 0.14907 0.15256 0.16356 0.16425 0.17999 0.18644 0.21413 0.22002 0.23266 0.23542 0.24395 0.26729 0.27045 0.27207 0.27590 0.30116 0.31261 0.31872 0.32844 0.33878 0.34641 0.35994 0.36525 0.38043 0.38698 0.38809 0.39494 0.40013 0.42022 0.43423 0.44753 0.45774 0.46855 0.48154 0.48475 0.50759 0.54032 0.54934 0.58454 0.59654 0.60856 0.61281 0.61673 0.64993 0.66178 0.66988 0.68820 0.70880 0.74411 0.75750 0.77761 0.81032 0.85510 0.88756 0.89759 0.91122 0.92696 0.95112 0.96270 0.99452 1.02376 1.04130 1.05630 1.08178 1.10936 1.12585 1.13376 1.18333 1.25450 1.27095 1.29095 1.31688 1.39876 1.48556 1.63871 1.67210 22.29346 22.36456 22.52225 22.54856 22.59832 22.59963 22.64888 22.66827 22.77015 31.27836 31.42701 41.46536 41.51697 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 O O N N C C C C C C C C C H H H H H H H H H H -0.229867 -0.226000 -0.124750 0.086810 -0.598514 0.486758 -0.378433 -0.371389 -0.225658 -0.232268 0.305550 -0.231835 -0.741429 0.253863 0.258215 0.258048 0.262020 0.228553 0.228696 0.230759 0.247335 0.257720 0.255816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.229867 -0.226000 -0.124750 0.086810 -0.086436 0.486758 -0.120385 -0.109368 0.002895 -0.003572 0.305550 -0.001076 0.019441 0.00000 -7.06240896e-02 -2.04099981e-01 -1.30142327e-01 1.33291545e+02 -5.13679937e-01 1.34756209e+02 8.93698991e+00 -3.94658210e+00 7.29012345e+01 -12.5061 -5.7176 -0.0004 0.0005 0.0006 7.6854 29.3152 57.0823 66.2935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2062 56.9981 66.2333 100.3817 123.5170 183.7323 221.0100 228.4305 273.4761 369.3625 389.5115 405.3503 424.6354 471.1505 499.3585 561.8622 608.4687 616.7508 629.4471 706.5751 739.9515 799.9077 818.8725 837.9465 862.8842 932.9788 943.1465 985.9305 989.8333 1001.1678 1022.8937 1026.8111 1038.2015 1084.2120 1093.2782 1173.7108 1190.3929 1208.3121 1246.6818 1303.0623 1337.3298 1349.4279 1367.9800 1385.2398 1388.5481 1443.5884 1444.8019 1445.5508 1454.5162 1483.4278 1594.0531 1611.7872 1629.1681 3013.5749 3038.5576 3102.2794 3105.3642 3125.6332 3132.6144 3141.4680 3143.2374 3152.4856 3166.3485 5.0144 4.0928 4.7483 5.1520 1.1086 5.8624 5.7374 6.7885 4.8768 6.0111 1.9984 2.8363 4.4382 6.2765 4.4340 3.2636 4.2090 6.2161 4.6790 2.0003 2.1516 3.6732 3.3570 2.7495 1.2661 1.9740 1.7854 1.3925 5.7191 1.3335 2.4493 2.2588 1.6824 2.6369 1.5762 1.0538 1.1292 2.8962 2.0846 1.9758 1.2551 1.5552 6.9020 5.9027 1.2471 1.4486 1.5082 1.0765 1.0467 2.2183 6.0454 5.9908 8.6464 1.0365 1.0589 1.0968 1.1039 1.0848 1.0881 1.1017 1.0927 1.0968 1.1017 0.0025 0.0078 0.0123 0.0306 0.0100 0.1166 0.1651 0.2087 0.2149 0.4832 0.1786 0.2746 0.4715 0.8209 0.6514 0.6070 0.9181 1.3931 1.0922 0.5884 0.6941 1.3848 1.3263 1.1375 0.5554 1.0124 0.9357 0.7975 3.3014 0.7875 1.5099 1.4032 1.0684 1.8263 1.1100 0.8553 0.9427 2.4913 1.9089 1.9767 1.3225 1.6686 7.6100 6.6735 1.4166 1.7786 1.8549 1.3253 1.3047 2.8760 9.0506 9.1696 13.5212 5.5458 5.7600 6.2192 6.2717 6.2442 6.2909 6.4061 6.3606 6.4222 6.5076 0.1638 0.9732 1.2721 8.1036 0.0913 1.2252 6.2948 4.3361 8.4999 3.1366 2.5664 0.0280 0.8212 10.1147 17.7415 3.8842 19.0451 0.0220 25.4255 47.1375 69.7651 11.0718 5.8607 146.8916 2.4035 34.6225 22.0441 0.4801 0.1669 0.5216 29.6224 6.4646 8.2942 49.9300 4.4316 0.0148 1.4601 4.4853 77.0763 113.1188 2.2470 64.9040 104.7279 0.5400 63.3259 13.3963 27.7358 13.7802 19.4662 16.0564 2.8073 2.6003 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