Gaussian 09 GINC-KIMIK2028 CBGUSER 000197418 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:6,8,7,10,5,4,9,3,2,1/CRV:7.3,10.1/rA:21O1ONCCCCCC3CHHHHHHHHHHH/rB:;;s3;;s4s5;s3s5;s4;s1s3s8;s2s5;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8599.inp" -scrdir="/scratch/" chk=000197418.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 10 10 9 10 21 4 7 9 6 8 11 6 7 10 12 13 14 15 16 9 17 18 19 20 1.193 1.4326 0.9773 1.5254 1.4805 1.4553 1.5344 1.5526 1.1042 1.552 1.5569 1.5344 1.1142 1.1044 1.1027 1.1072 1.1128 1.5367 1.095 1.0964 1.108 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 7 3 3 3 6 6 8 6 6 6 7 7 10 4 4 4 5 5 13 3 3 3 5 5 15 4 4 4 9 9 17 1 1 3 2 2 2 5 5 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 21 7 9 9 6 8 11 8 11 11 7 10 12 10 12 12 5 13 14 13 14 14 5 15 16 15 16 16 9 17 18 17 18 18 3 8 8 5 19 20 19 20 20 110.8502 109.9587 91.3573 122.076 107.0582 88.7215 112.21 118.101 113.0785 114.7422 107.0563 111.432 109.0543 111.5714 108.6854 108.969 106.7145 110.2649 111.8393 111.4752 110.8068 105.8185 106.1529 111.7743 108.3018 112.4099 111.535 106.6643 87.3343 116.588 115.6261 114.1571 114.9491 107.4525 131.7982 136.2258 91.9516 110.9473 102.4854 109.2321 112.5297 111.8285 109.3958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 7 7 7 9 9 9 4 4 4 9 9 9 4 4 7 7 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 7 7 7 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 7 7 7 12 12 12 4 4 17 17 18 18 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 5 19 20 6 8 11 6 8 11 5 15 16 5 15 16 1 8 1 8 5 13 14 5 13 14 5 13 14 9 17 18 9 17 18 9 17 18 4 13 14 4 13 14 4 13 14 3 15 16 3 15 16 3 15 16 2 19 20 2 19 20 2 19 20 1 3 1 3 1 3 62.1507 -177.5192 -61.5754 12.0375 131.114 -112.5854 -112.9739 6.1027 122.4032 -17.7217 -140.6157 102.1669 87.1903 -35.7037 -152.9211 175.4434 -6.1681 60.7477 -120.8639 -1.2077 -122.4287 120.1186 -99.1043 139.6746 22.222 122.8853 1.6642 -115.7884 -5.7831 -121.5575 110.7046 102.9227 -12.8517 -140.5896 -119.7387 124.4868 -3.2511 -9.3109 111.1372 -131.291 -131.5584 -11.1103 106.4615 108.1087 -131.4433 -13.8714 16.5589 139.051 -101.2004 138.7192 -98.7887 20.9599 -101.1024 21.3896 141.1382 -179.9208 65.9111 -57.6933 60.4739 -53.6942 -177.2987 -59.5376 -173.7057 62.6898 -175.6721 6.0646 -57.6262 124.1105 67.2073 -111.056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3281 LenP2D= 11963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.36D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00316 0.00498 0.01056 0.01256 0.01606 0.02473 0.03104 0.03471 0.03806 0.04068 0.04644 0.04751 0.04810 0.05078 0.05572 0.05900 0.06122 0.06448 0.06787 0.06989 0.07230 0.07624 0.08063 0.08167 0.09128 0.10592 0.12123 0.13979 0.14051 0.16578 0.17013 0.19807 0.21275 0.22191 0.25003 0.25946 0.26108 0.26548 0.27892 0.29113 0.29256 0.32108 0.32302 0.32758 0.32832 0.33142 0.33208 0.33228 0.33377 0.33422 0.34119 0.34256 0.34539 0.43066 0.52157 0.97574 RFO step: Lambda=-8.37706915D-06. 1 2 3 0.00202163 0.00000763 0.00000000 0.00007190 0.00007147 0.00007147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.35441 2.78080 1.87173 2.85722 2.78552 2.68906 2.94739 2.96937 2.08227 2.97038 2.96375 2.90272 2.09798 2.09137 2.08586 2.08032 2.08982 2.95237 2.08328 2.08198 2.08735 2.10016 1.90448 1.95423 1.62691 2.22241 1.82361 1.54294 1.97873 2.10977 1.95764 1.99746 1.83477 1.96849 1.89644 1.98078 1.87460 1.90448 1.84995 1.91474 1.96024 1.92075 1.94589 1.87273 1.78917 1.93145 1.93202 1.98061 1.93761 1.89207 1.49790 2.01418 2.02808 1.96947 2.01562 1.91152 2.29872 2.37562 1.60611 1.96316 1.81880 1.93476 1.92370 1.93011 1.88906 1.09791 -3.10166 -1.07316 0.29343 2.41473 -1.84321 -2.02192 0.09938 2.12462 -0.52394 -2.64145 1.54358 1.44072 -0.67679 -2.77495 2.97035 -0.09997 0.85959 -2.21073 0.06840 -2.00478 2.19732 -1.62367 2.58634 0.50525 2.21878 0.14560 -1.93549 -0.09059 -2.06877 1.94129 1.75869 -0.21949 -2.49261 -2.09845 2.20656 -0.06657 -0.37418 1.69503 -2.51224 -2.54103 -0.47183 1.60409 1.62824 -2.58574 -0.50983 0.53594 2.61941 -1.52763 2.69499 -1.50472 0.63142 -1.48161 0.60186 2.73801 3.09785 1.07644 -1.01170 1.01365 -1.00776 -3.09590 -1.07600 -3.09741 1.09764 -2.96854 0.09629 -0.94662 2.11821 1.27080 -1.94756 0.00109 0.00006 0.00026 0.00019 0.00015 0.00015 -0.00024 -0.00019 -0.00004 0.00006 -0.00001 0.00017 -0.00003 0.00006 0.00001 0.00003 -0.00007 0.00002 0.00011 0.00007 -0.00004 0.00010 -0.00016 0.00011 -0.00012 -0.00030 -0.00009 0.00003 -0.00004 -0.00003 0.00017 -0.00009 0.00008 0.00001 -0.00007 -0.00006 0.00004 -0.00001 0.00008 0.00002 -0.00007 -0.00005 -0.00001 0.00003 -0.00017 -0.00003 0.00006 0.00005 0.00008 0.00000 0.00007 -0.00009 0.00007 -0.00035 0.00026 0.00003 -0.00019 0.00025 -0.00003 0.00006 0.00000 0.00005 -0.00004 -0.00008 0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00008 -0.00017 0.00032 0.00029 0.00020 0.00007 0.00012 0.00010 -0.00022 -0.00017 -0.00019 0.00010 -0.00028 0.00021 -0.00017 0.00006 0.00006 0.00005 0.00009 0.00009 0.00008 0.00004 0.00005 0.00003 -0.00027 0.00011 0.00008 -0.00036 0.00002 -0.00001 -0.00022 0.00016 0.00013 -0.00007 -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00004 -0.00016 -0.00006 0.00000 -0.00012 -0.00002 -0.00003 -0.00014 -0.00004 0.00005 0.00004 0.00010 -0.00003 -0.00004 0.00002 -0.00003 -0.00004 0.00002 -0.00009 0.00028 -0.00020 0.00018 -0.00025 0.00013 -0.00086 -0.00059 -0.00017 0.00119 0.00076 0.00325 -0.00072 -0.00002 0.00000 0.00037 0.00008 0.00071 -0.00009 0.00009 0.00020 0.00015 -0.00001 -0.00047 0.00014 0.00049 -0.00001 0.00018 -0.00020 -0.00028 -0.00140 -0.00257 0.00061 0.00022 -0.00072 -0.00007 0.00055 -0.00065 0.00126 -0.00047 0.00067 -0.00130 0.00089 -0.00090 0.00068 0.00049 -0.00077 0.00021 0.00005 -0.00064 0.00129 -0.00123 0.00085 -0.00013 0.00034 -0.00104 0.00037 0.00001 0.00081 0.00014 -0.00004 -0.00096 0.00060 0.00061 -0.00033 0.00048 0.00000 0.00054 -0.00021 -0.00054 -0.00028 -0.00039 -0.00040 -0.00046 0.00114 0.00121 0.00047 0.00500 0.00507 0.00433 0.00476 0.00482 0.00636 0.00077 0.00083 0.00237 0.00829 -0.00512 0.01096 -0.00246 -0.00665 -0.00758 -0.00661 -0.00725 -0.00817 -0.00720 -0.00679 -0.00771 -0.00674 -0.00482 -0.00515 -0.00453 -0.00401 -0.00433 -0.00372 -0.00401 -0.00434 -0.00372 0.00944 0.01055 0.00993 0.01049 0.01159 0.01097 0.01147 0.01258 0.01196 -0.00849 -0.00924 -0.01043 -0.00901 -0.00976 -0.01095 -0.01036 -0.01111 -0.01230 -0.00039 -0.00054 0.00027 -0.00078 -0.00093 -0.00011 -0.00046 -0.00061 0.00020 -0.00946 0.00501 -0.00927 0.00520 -0.01054 0.00393 0.00065 0.00044 0.00046 0.00096 0.00057 -0.00065 -0.00034 -0.00116 -0.00003 -0.00118 -0.00048 -0.00015 0.00011 0.00012 -0.00018 -0.00003 -0.00009 -0.00054 0.00028 -0.00025 -0.00005 0.00015 -0.00002 -0.00107 -0.00094 -0.00317 -0.00032 0.00020 -0.00025 0.00030 0.00071 -0.00082 -0.00150 0.00026 -0.00032 0.00135 -0.00003 0.00014 -0.00031 -0.00091 0.00109 -0.00174 0.00111 0.00065 -0.00076 -0.00050 -0.00013 0.00000 0.00029 0.00098 -0.00017 -0.00080 0.00089 -0.00247 0.00188 0.00045 -0.00095 0.00026 0.00056 -0.00003 0.00020 0.00022 -0.00015 -0.00019 -0.00003 0.00245 0.00238 0.00256 -0.00320 -0.00286 -0.00372 0.00154 0.00188 0.00102 -0.00266 -0.00197 -0.00279 -0.00748 -0.00680 -0.00762 -0.00352 -0.00187 0.00046 0.00211 0.00757 0.01028 0.00938 0.00743 0.01013 0.00923 0.00747 0.01018 0.00928 -0.00171 0.00123 0.00046 -0.00192 0.00102 0.00026 -0.00138 0.00155 0.00079 -0.00941 -0.01158 -0.01120 -0.01022 -0.01239 -0.01200 -0.01034 -0.01251 -0.01213 0.00751 0.00644 0.00794 0.00762 0.00654 0.00805 0.00861 0.00754 0.00904 0.00303 0.00289 0.00315 0.00382 0.00368 0.00394 0.00288 0.00275 0.00301 0.00374 0.00188 0.00249 0.00062 0.00253 0.00066 -0.00020 -0.00015 0.00030 0.00212 0.00130 0.00258 -0.00108 -0.00115 -0.00004 -0.00076 -0.00034 0.00056 0.00003 0.00021 0.00002 0.00013 -0.00010 -0.00105 0.00042 0.00023 -0.00006 0.00033 -0.00023 -0.00113 -0.00229 -0.00579 0.00033 0.00041 -0.00097 0.00023 0.00125 -0.00147 0.00007 -0.00036 0.00034 -0.00008 0.00084 -0.00071 0.00074 -0.00050 0.00019 -0.00160 0.00103 0.00007 0.00089 -0.00186 0.00067 -0.00028 0.00062 -0.00001 0.00025 -0.00081 0.00168 -0.00231 0.00179 -0.00050 -0.00033 0.00090 0.00026 0.00045 0.00020 0.00076 -0.00036 -0.00072 -0.00030 0.00206 0.00198 0.00209 -0.00204 -0.00163 -0.00324 0.00658 0.00698 0.00537 0.00204 0.00277 0.00356 -0.00674 -0.00601 -0.00522 0.00477 -0.00702 0.01138 -0.00041 0.00096 0.00270 0.00283 0.00016 0.00190 0.00204 0.00070 0.00245 0.00258 -0.00650 -0.00394 -0.00408 -0.00582 -0.00326 -0.00340 -0.00535 -0.00279 -0.00293 -0.00001 -0.00102 -0.00133 0.00026 -0.00076 -0.00106 0.00115 0.00013 -0.00018 -0.00093 -0.00275 -0.00249 -0.00138 -0.00320 -0.00294 -0.00174 -0.00355 -0.00329 0.00272 0.00243 0.00351 0.00295 0.00266 0.00373 0.00243 0.00214 0.00321 -0.00573 0.00689 -0.00679 0.00583 -0.00803 0.00459 2.35421 2.78066 1.87203 2.85934 2.78682 2.69164 2.94631 2.96822 2.08223 2.96963 2.96341 2.90328 2.09800 2.09158 2.08588 2.08044 2.08972 2.95133 2.08370 2.08221 2.08729 2.10050 1.90425 1.95310 1.62462 2.21661 1.82395 1.54335 1.97776 2.11000 1.95889 1.99599 1.83484 1.96813 1.89679 1.98070 1.87544 1.90378 1.85069 1.91423 1.96043 1.91915 1.94692 1.87280 1.79006 1.92959 1.93268 1.98033 1.93823 1.89206 1.49814 2.01337 2.02977 1.96715 2.01741 1.91102 2.29839 2.37652 1.60637 1.96361 1.81900 1.93553 1.92333 1.92939 1.88876 1.09997 -3.09968 -1.07107 0.29140 2.41310 -1.84645 -2.01534 0.10636 2.12999 -0.52189 -2.63868 1.54714 1.43398 -0.68280 -2.78017 2.97512 -0.10700 0.87097 -2.21114 0.06936 -2.00208 2.20015 -1.62351 2.58824 0.50729 2.21948 0.14804 -1.93291 -0.09709 -2.07271 1.93721 1.75287 -0.22275 -2.49601 -2.10380 2.20377 -0.06950 -0.37418 1.69401 -2.51357 -2.54077 -0.47258 1.60303 1.62938 -2.58561 -0.51000 0.53501 2.61666 -1.53012 2.69362 -1.50792 0.62849 -1.48334 0.59831 2.73471 3.10058 1.07887 -1.00819 1.01660 -1.00510 -3.09216 -1.07357 -3.09527 1.10086 -2.97427 0.10318 -0.95341 2.12404 1.26277 -1.94296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001087 0.000157 0.007380 0.002023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.491738e-05 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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 10 10 9 10 21 4 7 9 6 8 11 6 7 10 12 13 14 15 16 9 17 18 19 20 1.2459 1.4715 0.9905 1.512 1.474 1.423 1.5597 1.5713 1.1019 1.5719 1.5683 1.5361 1.1102 1.1067 1.1038 1.1009 1.1059 1.5623 1.1024 1.1017 1.1046 1.1114 -DE/DX = 0.0011|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001 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 10 4 4 7 3 3 3 6 6 8 6 6 6 7 7 10 4 4 4 5 5 13 3 3 3 5 5 15 4 4 4 9 9 17 1 1 3 2 2 2 5 5 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 21 7 9 9 6 8 11 8 11 11 7 10 12 10 12 12 5 13 14 13 14 14 5 15 16 15 16 16 9 17 18 17 18 18 3 8 8 5 19 20 19 20 20 109.1186 111.9694 93.2152 127.3344 104.4853 88.4039 113.3728 120.8809 112.1644 114.4461 105.1244 112.7863 108.6582 113.4903 107.4066 109.1189 105.9943 109.7065 112.3133 110.0508 111.4913 107.2996 102.5121 110.664 110.6964 113.4803 111.0166 108.4075 85.8231 115.4037 116.2007 112.8421 115.4867 109.5221 131.7067 136.113 92.0236 112.4809 104.2095 110.8538 110.2196 110.5873 108.2353 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 21 21 21 7 7 7 9 9 9 4 4 4 9 9 9 4 4 7 7 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 7 7 7 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 7 7 7 12 12 12 4 4 17 17 18 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 5 19 20 6 8 11 6 8 11 5 15 16 5 15 16 1 8 1 8 5 13 14 5 13 14 5 13 14 9 17 18 9 17 18 9 17 18 4 13 14 4 13 14 4 13 14 3 15 16 3 15 16 3 15 16 2 19 20 2 19 20 2 19 20 1 3 1 3 1 62.9058 -177.7118 -61.4877 16.8125 138.3539 -105.6084 -115.8475 5.6939 121.7317 -30.0193 -151.3439 88.4407 82.5473 -38.7773 -158.9927 170.1885 -5.7281 49.2509 -126.6657 3.9191 -114.8653 125.8972 -93.0295 148.1861 28.9486 127.1265 8.3421 -110.8954 -5.1903 -118.5315 111.2278 100.7656 -12.5756 -142.8163 -120.2322 126.4265 -3.8141 -21.4387 97.1181 -143.9408 -145.5903 -27.0336 91.9075 93.2911 -148.1521 -29.211 30.7073 150.0812 -87.5266 154.4118 -86.2143 36.1779 -84.8898 34.4841 156.8763 177.4938 61.6754 -57.9659 58.0779 -57.7405 -177.3818 -61.6501 -177.4686 62.8902 -170.0848 5.5171 -54.2373 121.3646 72.8113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:6,8,7,10,5,4,9,3,2,1/CRV:7.3,10.1/rA:21O1ONCCCCCC3CHHHHHHHHHHH/rB:;;s3;;s4s5;s3s5;s4;s1s3s8;s2s5;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.975532 0.000000 2.419856 4.381226 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-0.06217 -0.01937 0.53019 -0.04347 -0.04967 -0.29153 -0.01457 -0.01596 0.11587 0.07741 -0.15037 0.13336 -0.11579 -0.25682 0.27737 -0.13152 0.05574 -0.14144 -0.03216 0.01549 0.06542 -0.06060 0.10371 -0.31505 0.07415 0.62790 -1.34758 -1.10354 -0.66290 0.30661 0.11037 0.10131 0.06945 0.06168 -0.17084 0.79903 0.31874 0.24426 0.11970 0.12679 0.02148 0.37857 0.06595 0.17526 -0.05647 0.19558 0.00362 -0.08638 -0.35878 -0.01295 0.00946 0.00138 0.02625 0.00446 0.02499 0.02754 -0.00456 -0.02535 -0.00207 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13244 0.85922 0.97776 0.81411 1.14809 1.18369 1.08315 0.33668 0.27895 0.32915 1.13229 0.85955 0.94410 0.89051 1.28692 1.11573 1.05998 0.49935 0.36135 0.27012 1.15959 0.83056 0.85313 0.76461 0.93986 0.92702 1.10465 0.09248 0.12304 0.32789 1.17441 0.81411 0.74041 0.53350 0.88155 0.77165 0.92233 0.00999 0.02583 0.19717 1.17436 0.81409 0.73145 0.54703 0.87401 0.83977 0.90113 0.03273 0.06081 0.12343 1.17427 0.81421 0.72396 0.64316 0.87483 0.89004 0.91254 0.11989 0.14260 0.22477 1.17434 0.81419 0.73473 0.64691 0.78875 0.91265 0.92831 0.10423 0.14543 0.22044 1.17427 0.81413 0.73495 0.64382 0.89633 0.87517 0.91674 0.15623 0.15376 0.21583 1.17458 0.81400 0.79501 0.26368 0.82796 0.90544 0.74655 0.11801 0.09010 0.15203 1.17441 0.81419 0.74669 0.61683 0.85976 0.78281 0.94767 0.10970 0.10233 0.25217 0.51871 0.22786 0.51524 0.24932 0.51450 0.25721 0.51493 0.24942 0.51065 0.23785 0.51112 0.24207 0.51137 0.24210 0.51139 0.23096 0.51419 0.26166 0.51956 0.27339 0.49549 0.16988 -1.9025 -4.1536 -1.1539 4.7120 -70.7451 -61.9922 -56.6157 -4.6422 6.5918 -0.9268 -7.6274 1.1255 6.5020 -4.6422 6.5918 -0.9268 22.9902 -1.2614 5.8517 -2.9590 -34.3255 -1.9134 -11.6454 0.0541 3.7947 10.5200 -1615.6447 -444.0130 -160.2333 11.9433 71.6442 4.9099 17.3911 -0.3861 11.8918 -345.0503 -235.6029 -92.8730 -1.4228 11.5823 -15.6850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:6,8,7,10,5,4,9,3,2,1/CRV:7.3,10.1/rA:21O1ONCCCCCC3CHHHHHHHHHHH/rB:;;s3;;s4s5;s3s5;s4;s1s3s8;s2s5;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.816178 0.000000 2.436446 4.441996 0.000000 3.372160 4.915291 1.511975 0.000000 4.006947 2.500699 2.373643 2.500883 0.000000 4.272985 3.900861 2.428669 1.559692 1.571858 0.000000 3.272931 3.044487 1.474035 2.475159 1.568349 2.493369 0.000000 2.607464 5.936492 2.150064 1.571322 3.486146 2.723499 3.409374 0.000000 1.245902 5.349726 1.422991 2.133615 3.215635 3.177691 2.596508 1.562328 0.000000 5.458397 1.471539 3.736573 3.807745 1.536052 2.588515 2.596084 4.966369 4.723191 0.000000 4.174700 5.563702 2.195928 1.101890 3.314629 2.223408 3.144616 2.261917 2.944440 4.393971 0.000000 3.716655 2.767270 2.801612 3.014946 1.110201 2.195419 2.175781 3.529608 3.170441 2.170045 4.007590 0.000000 5.250643 4.066466 3.138834 2.195799 2.210967 1.106705 3.055347 3.577179 4.106506 2.635650 2.353463 3.060203 0.000000 4.616460 4.426626 3.239445 2.226713 2.227187 1.103790 3.398760 2.865134 3.606155 3.125380 2.925900 2.389750 1.780353 0.000000 3.062544 3.064587 2.128361 3.384939 2.246645 3.438060 1.100855 3.986214 2.820005 3.110726 4.129690 2.418614 4.093386 4.200692 0.000000 4.174258 3.098001 2.132599 2.977384 2.219630 2.978933 1.105885 4.169668 3.460783 2.710090 3.304570 3.078307 3.164161 4.019915 1.789894 0.000000 3.015672 6.068089 2.953358 2.273907 3.646434 2.876490 3.954318 1.102424 2.234594 5.083856 3.071724 3.422754 3.817776 2.595929 4.453933 4.833977 0.000000 3.136513 6.964885 2.899353 2.282885 4.515509 3.612092 4.298240 1.101735 2.266280 5.962652 2.514676 4.627082 4.299299 3.741694 4.880172 4.930630 1.800253 0.000000 5.970786 2.045361 3.924987 3.932489 2.179994 2.851799 2.831667 5.310635 5.126971 1.104579 4.252726 3.090638 2.506036 3.586566 3.511947 2.514409 5.595093 6.200556 0.000000 6.125152 2.136564 4.514451 4.291662 2.189779 2.830626 3.557208 5.362763 5.361139 1.111359 4.881025 2.536601 2.785285 3.003259 4.082487 3.764766 5.282864 6.362339 1.795407 0.000000 5.673827 0.990478 4.684931 5.193493 2.713014 4.176202 3.371784 5.993852 5.357994 2.025149 5.984080 2.563064 4.540444 4.517618 3.185583 3.699179 5.984057 7.067800 2.880591 2.414436 0.000000 2.6107342 0.8453275 0.7105228 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3276 LenP2D= 11937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.80D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.684250050574 -477.665647829179 0.018602221395 -477.818545136137 -0.152897306958 -477.831188003178 -0.012642867041 -477.891116694212 -0.059928691035 -477.892841479631 -0.001724785419 -477.892993310101 -0.000151830469 -477.893005144553 -0.000011834452 -477.893005596990 -0.000000452437 -477.893036696407 -0.000031099417 -477.893036931424 -0.000000235016 -477.893036912232 0.000000019192 -477.893036937302 -0.000000025070 -477.893036939506 -0.000000002204 -477.893036939655 -0.000000000149 -477.893036939664 -0.000000000009 -477.893036939662 0.000000000001 -477.893036940 17 4.760694768881e+02 -2.208362173776e+03 7.083150218173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211097. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.48481878e-01 -1.63414240e+00 -4.53994582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036542687 0.062608693 -0.035809973 -0.014380249 0.022205927 0.004978073 -0.000283580 -0.002650689 -0.016192400 0.006526247 -0.000218861 0.006721284 -0.003920315 -0.002451388 -0.001946969 -0.001464184 -0.007511784 -0.000764718 -0.005081908 0.013271359 0.013836683 0.009463512 -0.009252696 0.002713090 -0.037604370 -0.054833316 0.040707473 0.001016594 -0.004127020 0.001891147 -0.000057005 0.000059183 -0.001954657 -0.001437108 -0.000225722 0.002954069 -0.001938967 0.001060661 0.001423315 0.001248562 -0.000459185 -0.000773883 0.003433810 -0.002368062 0.002342838 -0.001900519 -0.001761018 -0.005310395 -0.002693762 -0.001351988 -0.005006128 0.004629573 -0.000278867 0.002433626 0.005674725 -0.005490845 -0.001920343 0.001853026 -0.007818005 0.000392760 0.000373230 0.001593621 -0.010714894 0.062608693 0.015311949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.902804518005 -477.903221664164 -0.000417146159 -477.903180906388 0.000040757775 -477.903229385999 -0.000048479611 -477.903231866805 -0.000002480806 -477.903235798523 -0.000003931719 -477.903235934996 -0.000000136473 -477.903235934531 0.000000000465 -477.903235965820 -0.000000031289 -477.903235970349 -0.000000004529 -477.903235970692 -0.000000000342 -477.903235970717 -0.000000000025 -477.903235970716 0.000000000001 -477.903235971 13 4.756741190595e+02 -2.200211370254e+03 7.044674396231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210581. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 O O O O O O O O O O O O O O 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 -18.768255 -18.747153 -14.022796 -10.000983 -9.956281 -9.950987 -9.938057 -9.925749 -9.919348 -9.916485 -0.956188 -0.934645 -0.890106 -0.745289 -0.706947 -0.647861 -0.608108 -0.572121 -0.530276 -0.480409 -0.467523 -0.457733 -0.435560 -0.410965 -0.403087 -0.389257 -0.374361 -0.362722 -0.346281 -0.337130 -0.324820 -0.320538 -0.311002 -0.301029 -0.282039 -0.230850 -0.218131 -0.204177 -0.035693 0.025579 0.054136 0.058383 0.067454 0.087803 0.098156 0.111707 0.120439 0.123659 0.130997 0.142607 0.147218 0.156546 0.170416 0.180600 0.184821 0.208437 0.213674 0.224916 0.238549 0.244759 0.261609 0.284267 0.289480 0.294333 0.300650 0.323517 0.330512 0.345038 0.351783 0.372209 0.385282 0.390662 0.398338 0.406435 0.422962 0.434733 0.461926 0.478308 0.502609 0.516038 0.554496 0.577892 0.612742 0.651520 0.674673 0.739512 0.778452 0.800618 0.812238 0.836496 0.846106 0.883927 0.892521 0.916238 0.952885 0.967222 0.982951 1.002932 1.018731 1.030760 1.072539 1.094626 1.134743 1.143809 1.159021 1.245464 1.273725 1.281236 1.433423 1.532051 1.648011 1.666816 22.389510 22.474758 22.518120 22.578609 22.617786 22.633729 22.657399 31.509260 41.472261 41.539094 29.119023 29.117238 22.045140 15.957188 15.959678 15.959051 15.957949 15.958170 15.957492 15.955673 2.475746 2.537269 1.935930 1.473275 1.563483 1.591604 1.537849 1.553535 1.415394 1.360210 1.351477 1.070530 1.322705 1.375643 1.673236 1.254877 1.539388 1.399401 1.417062 1.486030 1.356138 1.809257 1.599014 1.290957 1.960283 2.233233 2.175289 2.091643 2.131869 1.459906 1.413559 1.432049 1.381742 1.257018 1.258236 1.138665 1.283742 1.417894 1.336078 1.552701 1.673713 1.484435 1.538296 1.354036 1.517409 1.168169 1.760421 1.167904 1.550522 1.124214 1.551314 1.728770 1.964446 1.627910 1.672611 1.507582 1.472353 2.174139 1.752161 1.986761 2.618782 1.714840 2.172941 2.207090 2.224723 2.172953 1.627090 1.852049 1.983790 1.779609 3.312336 1.891819 2.219076 2.413970 2.476875 2.435365 2.588267 2.480367 2.600083 3.060312 2.886598 2.982037 2.726120 2.703568 3.005398 3.021626 3.044808 2.716333 2.928979 2.823636 2.581546 2.615962 2.635883 2.707810 2.718857 2.984380 2.928687 2.890627 2.943844 3.901004 4.589970 5.083339 57.414330 57.406689 57.412784 57.395963 57.395056 57.382990 57.371764 80.076034 105.851776 105.845215 4.756741190595D+02 PT602.400S 2017-10-30T13:21:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.143257 -0.419906 -0.122826 -0.070946 -0.098816 -0.520266 -0.469989 -0.581224 0.112650 -0.406547 0.253426 0.235440 0.228286 0.235655 0.251502 0.246815 0.246527 0.257655 0.224148 0.207051 0.334621 0.00000 -9.95099 -9.93806 -9.92575 -9.91935 -9.91649 -0.95619 -0.93465 -0.89011 -0.74529 -0.70695 -0.64786 -0.60811 -0.57212 -0.53028 -0.48041 -0.46752 -0.45773 -0.43556 -0.41096 -0.40309 -0.38926 -0.37436 -0.36272 -0.34628 -0.33713 -0.32482 -0.32054 -0.31100 -0.30103 -0.28204 -0.23085 -0.21813 -0.20418 -0.03569 0.02558 0.05414 0.05838 0.06745 0.08780 0.09816 0.11171 0.12044 0.12366 0.13100 0.14261 0.14722 0.15655 0.17042 0.18060 0.18482 0.20844 0.21367 0.22492 0.23855 0.24476 0.26161 0.28427 0.28948 0.29433 0.30065 0.32352 0.33051 0.34504 0.35178 0.37221 0.38528 0.39066 0.39834 0.40643 0.42296 0.43473 0.46193 0.47831 0.50261 0.51604 0.55450 0.57789 0.61274 0.65152 0.67467 0.73951 0.77845 0.80062 0.81224 0.83650 0.84611 0.88393 0.89252 0.91624 0.95289 0.96722 0.98295 1.00293 1.01873 1.03076 1.07254 1.09463 1.13474 1.14381 1.15902 1.24546 1.27373 1.28124 1.43342 1.53205 1.64801 1.66682 22.38951 22.47476 22.51812 22.57861 22.61779 22.63373 22.65740 31.50926 41.47226 41.53909 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76825 -18.74715 -14.02280 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85917 0.97888 0.84181 1.14745 1.14676 1.08231 0.37324 0.29762 0.34178 1.13237 0.85948 0.94843 0.90659 1.28139 1.09002 1.06036 0.51026 0.36179 0.28026 1.15948 0.83069 0.84678 0.72843 0.95977 0.93955 1.10653 0.11285 0.12261 0.30565 1.17443 0.81413 0.74055 0.54494 0.87610 0.76588 0.92263 0.00956 0.01184 0.19804 1.17438 0.81410 0.73015 0.55496 0.86875 0.83505 0.90032 0.03214 0.06303 0.14324 1.17430 0.81422 0.72332 0.65199 0.85897 0.88510 0.91421 0.11439 0.15142 0.21326 1.17434 0.81420 0.73622 0.64567 0.77102 0.92486 0.93437 0.09281 0.16090 0.20139 1.17431 0.81416 0.73374 0.66012 0.89453 0.86204 0.90806 0.16230 0.15591 0.20391 1.17464 0.81404 0.79366 0.27726 0.81091 0.88566 0.75379 0.13453 0.08515 0.13896 1.17443 0.81420 0.74241 0.63174 0.86143 0.76822 0.94806 0.10648 0.09019 0.24809 0.51956 0.22887 0.51613 0.24203 0.51316 0.26823 0.51319 0.24976 0.51114 0.22442 0.51291 0.25395 0.50815 0.24952 0.50928 0.23883 0.51528 0.26629 0.51508 0.28040 0.49000 0.17486 Mulliken charges: 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 C C C C C C C H H H H H H H H H H H -0.201559 -0.430962 -0.112339 -0.058097 -0.116109 -0.501181 -0.455771 -0.569085 0.131409 -0.385265 0.251564 0.241833 0.218608 0.237056 0.264438 0.233139 0.242334 0.251890 0.218433 0.204528 0.335134 0.00000 -7.24504517e-01 -1.70809684e+00 -8.94386107e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8415 -4.3415 -0.2273 4.7214 -71.8479 -62.3486 -56.7266 -4.6321 6.8630 0.3377 -8.2068 1.2924 6.9145 -4.6321 6.8630 0.3377 35.4840 -2.5297 12.7393 -2.9801 -36.2541 6.2233 -13.8552 -1.0663 6.7856 11.9422 -1621.6949 -455.5617 -181.4845 32.7456 54.1888 10.7429 32.5828 8.9753 23.6666 -346.1706 -242.2263 -99.0516 9.0005 16.2697 -17.8848 0 -477.903236 3.396E-9 4.681E-4 -6.1015773,0.9608472,5.1407301,-3.4438508,5.1024399,0.2510438 C01 [X(C7H11N1O2)] -0.7245045 -1.7080968 -0.0894386 @ 0.000628894 0.001030742 -0.000109956 -0.000089229 0.000113479 0.000341351 0.000471305 0.000490823 0.001360012 -0.000163361 -0.000739756 -0.000473867 0.000415884 0.000040334 0.000019849 0.000309776 0.000228835 -0.000236916 -0.000508816 0.000044416 -0.000065026 0.000423926 0.000216721 0.001294428 -0.001459892 -0.001412861 -0.001399317 -0.000206717 0.000094419 -0.000020138 0.000133444 0.000048222 -0.000047957 -0.000108609 -0.000030645 0.000004044 -0.000089280 0.000092848 0.000080616 0.000030254 -0.000057250 0.000037918 0.000212209 -0.000003310 -0.000062557 -0.000015831 0.000027231 -0.000089502 -0.000152502 0.000232021 -0.000218796 0.000056937 -0.000214777 -0.000108698 0.000031512 -0.000013514 -0.000025437 0.000037551 -0.000141550 -0.000020992 0.000042546 -0.000046429 -0.000259059 130.0804 AuxInfo=1/0/N:6,8,7,10,5,4,9,3,2,1/CRV:7.3,10.1/rA:21O1ONCCCCCC3CHHHHHHHHHHH/rB:;;s3;;s4s5;s3s5;s4;s1s3s8;s2s5;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000197418 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:6,8,7,10,5,4,9,3,2,1/CRV:7.3,10.1/rA:21O1ONCCCCCC3CHHHHHHHHHHH/rB:;;s3;;s4s5;s3s5;s4;s1s3s8;s2s5;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9061.inp" -scrdir="/scratch/" chk=000197418-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 (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| 0.001482 0.000483 0.043880 0.011563 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.827532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.1665444648 122 284 122 38 38 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 21 21 21 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 0 130.0804 AuxInfo=1/0/N:6,8,7,10,5,4,9,3,2,1/CRV:7.3,10.1/rA:21O1ONCCCCCC3CHHHHHHHHHHH/rB:;;s3;;s4s5;s3s5;s4;s1s3s8;s2s5;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.816178 0.000000 2.436445 4.441996 0.000000 3.372160 4.915292 1.511975 0.000000 4.006947 2.500699 2.373644 2.500884 0.000000 4.272985 3.900861 2.428670 1.559692 1.571858 0.000000 3.272931 3.044487 1.474035 2.475159 1.568350 2.493369 0.000000 2.607465 5.936493 2.150064 1.571323 3.486147 2.723499 3.409375 0.000000 1.245902 5.349726 1.422991 2.133615 3.215636 3.177691 2.596508 1.562329 0.000000 5.458397 1.471539 3.736574 3.807746 1.536052 2.588515 2.596085 4.966369 4.723192 0.000000 4.174700 5.563702 2.195928 1.101890 3.314629 2.223408 3.144615 2.261918 2.944440 4.393971 0.000000 3.716655 2.767270 2.801612 3.014947 1.110201 2.195419 2.175781 3.529609 3.170441 2.170045 4.007590 0.000000 5.250644 4.066466 3.138835 2.195800 2.210967 1.106705 3.055348 3.577179 4.106507 2.635650 2.353463 3.060204 0.000000 4.616460 4.426626 3.239444 2.226713 2.227186 1.103789 3.398760 2.865134 3.606155 3.125380 2.925900 2.389750 1.780353 0.000000 3.062544 3.064586 2.128362 3.384939 2.246646 3.438061 1.100856 3.986215 2.820005 3.110726 4.129690 2.418614 4.093387 4.200692 0.000000 4.174258 3.098001 2.132600 2.977385 2.219630 2.978933 1.105885 4.169669 3.460783 2.710091 3.304571 3.078307 3.164161 4.019914 1.789894 0.000000 3.015672 6.068089 2.953357 2.273906 3.646434 2.876490 3.954318 1.102423 2.234594 5.083855 3.071724 3.422753 3.817776 2.595929 4.453933 4.833977 0.000000 3.136513 6.964885 2.899352 2.282885 4.515509 3.612092 4.298239 1.101734 2.266279 5.962652 2.514676 4.627082 4.299299 3.741693 4.880172 4.930630 1.800254 0.000000 5.970786 2.045362 3.924988 3.932490 2.179993 2.851799 2.831667 5.310636 5.126971 1.104579 4.252725 3.090638 2.506036 3.586566 3.511947 2.514409 5.595093 6.200556 0.000000 6.125152 2.136565 4.514452 4.291663 2.189779 2.830626 3.557209 5.362764 5.361139 1.111360 4.881025 2.536601 2.785286 3.003260 4.082488 3.764767 5.282864 6.362339 1.795407 0.000000 5.673827 0.990478 4.684931 5.193493 2.713013 4.176201 3.371785 5.993852 5.357994 2.025148 5.984080 2.563063 4.540444 4.517617 3.185583 3.699179 5.984056 7.067800 2.880591 2.414435 0.000000 C7H11NO2 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 0 130.0804 AuxInfo=1/0/N:6,8,7,10,5,4,9,3,2,1/CRV:7.3,10.1/rA:21O1ONCCCCCC3CHHHHHHHHHHH/rB:;;s3;;s4s5;s3s5;s4;s1s3s8;s2s5;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6107337 0.8453274 0.7105227 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= 3403 NPrTT= 17263 LenC2= 3276 LenP2D= 11937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.80D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.696604947607 -477.628930626554 0.067674321052 -477.807742183612 -0.178811557057 -477.813820616224 -0.006078432612 -477.898274972169 -0.084454355945 -477.902739345929 -0.004464373760 -477.903052568316 -0.000313222386 -477.903080764190 -0.000028195875 -477.903083484107 -0.000002719917 -477.903212162314 -0.000128678207 -477.903212242657 -0.000000080344 -477.903212207016 0.000000035642 -477.903212290623 -0.000000083607 -477.903212295875 -0.000000005252 -477.903212295975 -0.000000000100 -477.903212295975 -0.000000000001 -477.903212295992 -0.000000000017 -477.903212296 17 4.756741843257e+02 -2.200211430603e+03 7.044674895163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29210785. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29209128. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 9.69D+01 3.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 2.30D+01 1.04D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 7.53D-02 4.46D-02. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 3.14D-05 5.60D-04. 35 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 3.78D-09 7.19D-06. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 2.90D-13 4.67D-08. 1 vectors produced by pass 6 Test12= 4.84D-15 1.52D-09 XBig12= 1.48D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.382 1.405 85.637 6.418 2.845 67.813 141.072 11.559 154.726 21.610 15.377 123.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.900S 2017-10-30T13:24:37.000+01:00 -18.76826 -18.74715 -14.02280 -10.00098 -9.95628 -9.95098 -9.93806 -9.92574 -9.91934 -9.91649 -0.95619 -0.93465 -0.89010 -0.74528 -0.70694 -0.64786 -0.60811 -0.57212 -0.53027 -0.48041 -0.46752 -0.45773 -0.43556 -0.41096 -0.40309 -0.38925 -0.37436 -0.36272 -0.34628 -0.33713 -0.32482 -0.32054 -0.31100 -0.30103 -0.28204 -0.23085 -0.21813 -0.20418 -0.03569 0.02558 0.05414 0.05840 0.06746 0.08780 0.09816 0.11171 0.12044 0.12366 0.13100 0.14261 0.14722 0.15655 0.17042 0.18061 0.18482 0.20843 0.21367 0.22491 0.23855 0.24475 0.26161 0.28427 0.28946 0.29433 0.30066 0.32350 0.33051 0.34505 0.35179 0.37221 0.38529 0.39067 0.39833 0.40643 0.42296 0.43473 0.46193 0.47831 0.50262 0.51604 0.55449 0.57789 0.61275 0.65152 0.67467 0.73951 0.77845 0.80062 0.81223 0.83650 0.84611 0.88394 0.89253 0.91624 0.95289 0.96721 0.98296 1.00293 1.01873 1.03076 1.07254 1.09463 1.13474 1.14381 1.15903 1.24545 1.27372 1.28124 1.43342 1.53205 1.64801 1.66681 22.38951 22.47476 22.51812 22.57861 22.61779 22.63373 22.65740 31.50926 41.47226 41.53910 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 O O N C C C C C C C H H H H H H H H H H H -0.201545 -0.430981 -0.112299 -0.058223 -0.116012 -0.501033 -0.455895 -0.569030 0.131388 -0.385218 0.251570 0.241794 0.218569 0.237001 0.264447 0.233174 0.242341 0.251879 0.218418 0.204517 0.335139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.201545 -0.095842 -0.112299 0.193347 0.125781 -0.045463 0.041725 -0.074810 0.131388 0.037717 0.00000 6.29770093e-01 1.67487021e+00 -4.98499072e-01 9.53822929e+01 1.40516284e+00 8.56366436e+01 6.41802429e+00 2.84471345e+00 6.78127728e+01 -16.2746 -12.8101 -10.2834 0.0004 0.0007 0.0009 51.0242 88.9257 122.6674 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 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