Gaussian 09 GINC-KIMIK2030 CBGUSER 000213358 EM64L-G09RevD.01 17-Nov-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 210.12529999999992 0 1 AuxInfo=1/0/N:15,16,8,9,12,13,14,7,10,11,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:29OOO1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s7;s7;s1;s4s6;s8s10;s9s10;s5s11;s14;s1;s4;s8;s9;s12;s13;s15;s15;s15;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31825.inp" -scrdir="/scratch/" chk=000213358.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 000213358 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 10 16 5 29 6 7 11 17 14 25 11 8 9 12 18 13 19 12 13 14 20 21 15 22 23 24 26 27 28 1.3826 1.4462 1.4111 1.0162 1.209 1.4406 1.446 1.0294 1.3991 1.0456 1.413 1.4081 1.4117 1.3966 1.0889 1.3888 1.0888 1.399 1.4095 1.3993 1.0854 1.0885 1.484 1.1058 1.1073 1.0993 1.0937 1.0979 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 5 7 7 11 2 2 14 3 4 4 8 7 7 12 7 7 13 1 1 12 4 4 6 8 8 10 9 9 10 5 5 11 14 14 14 22 22 23 1 1 1 26 26 27 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 29 11 17 17 14 25 25 11 8 9 9 12 18 18 13 19 19 12 13 13 6 14 14 10 20 20 10 21 21 11 15 15 22 23 24 23 24 24 26 27 28 27 28 28 117.5968 104.0834 117.2805 112.3041 110.3827 114.4271 107.2381 118.8025 118.7638 117.3745 122.6065 119.8012 120.4564 120.2962 119.246 120.2083 120.3048 119.4797 125.8247 112.6132 121.5621 116.173 117.6727 126.1539 118.8382 119.6343 121.5274 119.1249 121.4806 119.3928 118.3089 118.9739 122.5279 110.5146 111.2659 113.7695 104.8165 108.549 107.4822 110.4237 101.7685 110.4063 110.9002 111.9596 110.9438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 29 29 11 11 17 17 7 7 17 17 2 2 25 25 3 3 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 1 1 13 13 1 1 12 12 4 4 6 6 5 5 5 11 11 11 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 16 16 16 5 5 7 7 7 7 11 11 11 11 14 14 14 14 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 12 13 26 27 28 14 25 8 9 8 9 6 14 6 14 11 15 11 15 4 14 12 18 12 18 13 19 13 19 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 5 15 5 15 22 23 24 22 23 24 -1.5821 178.4122 -61.5849 -179.3873 62.7677 107.7873 -118.1877 168.4958 -16.8837 39.0672 -146.3123 -86.2653 93.9515 44.062 -135.7211 158.4055 -26.4664 30.0055 -154.8664 -171.7561 8.0061 173.7986 -5.771 -0.9796 179.4509 -173.4357 7.5445 1.0588 -177.961 0.258 -179.8522 179.8321 -0.2781 -0.4167 -179.9432 178.6111 -0.9153 -179.6107 0.5017 0.3955 -179.4921 179.6892 -0.7743 -0.3162 179.2203 165.4842 -9.4602 -14.2748 170.7808 -104.5184 139.4659 17.8887 70.3937 -45.622 -167.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6646 LenP2D= 22056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.01D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00326 0.00742 0.01079 0.01116 0.01211 0.01689 0.01802 0.01913 0.01980 0.02017 0.02052 0.02061 0.02092 0.02101 0.02120 0.02142 0.02184 0.03045 0.03104 0.03535 0.03835 0.07457 0.07617 0.09927 0.10597 0.14148 0.14939 0.15561 0.15819 0.15982 0.16000 0.16001 0.16018 0.16059 0.16171 0.16248 0.16462 0.17815 0.21970 0.22653 0.22915 0.23302 0.24119 0.24193 0.25286 0.25454 0.25553 0.26746 0.27733 0.31045 0.32922 0.33107 0.33335 0.33767 0.33923 0.34359 0.34401 0.34951 0.34978 0.34987 0.35380 0.36847 0.37965 0.38661 0.39609 0.40736 0.41056 0.41502 0.42735 0.43358 0.44371 0.44853 0.45284 0.45667 0.48156 0.48767 0.54514 0.67717 1.37775 11.23266 RFO step: Lambda=-4.54604720D-08. 1 2 3 0.00156060 0.00000153 0.00000000 0.00000154 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.65772 2.76521 2.74725 1.87550 2.68030 2.69694 2.67691 1.93481 2.52054 2.98100 2.55017 2.67880 2.68818 2.66713 2.07208 2.65659 2.06956 2.67855 2.67699 2.80432 2.06749 2.06793 2.84947 2.07711 2.08853 2.08443 2.09368 2.07854 2.09380 2.04673 1.79956 2.16493 2.02396 1.97554 1.95886 2.46276 1.83454 2.04412 2.07762 2.13380 2.07177 2.11266 2.08514 2.08538 2.10302 2.09430 2.08528 2.17912 2.01632 2.08773 1.99104 2.07075 2.21517 2.08920 2.07846 2.11546 2.10167 2.11128 2.06996 1.99801 2.14874 2.13449 1.92454 1.93622 1.91520 1.89029 1.92712 1.86970 1.94382 1.83598 1.94471 1.91363 1.91123 1.91308 -0.01607 3.11785 -1.05678 -3.12862 1.08293 3.10684 0.26545 -2.98362 0.15394 0.69830 -2.44731 -2.14673 1.10621 0.46762 -2.56262 -3.11209 -0.03607 -0.16403 2.91199 -3.01912 0.00019 -3.14038 0.00634 0.00509 -3.13137 -3.12149 0.05721 0.01609 -3.08840 -0.02280 3.13094 3.11366 -0.01579 -0.01947 -3.13585 3.08520 -0.03117 -3.13017 -0.00099 0.01938 -3.13462 -3.13279 -0.01583 0.00156 3.11853 -3.09885 0.10772 0.16998 -2.90663 -2.78275 1.40630 -0.65628 0.28822 -1.80591 2.41470 0.00001 -0.00001 0.00003 -0.00001 -0.00008 -0.00002 0.00003 0.00000 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00018 -0.00007 0.00008 -0.00001 0.00003 -0.00005 -0.00002 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00012 0.00000 0.00000 0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00007 -0.00014 0.00036 -0.00009 -0.00002 0.00006 -0.00004 -0.00002 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00009 0.00014 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00013 -0.00020 0.00006 0.00004 -0.00002 -0.00004 0.00016 -0.00004 -0.00011 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00020 -0.00018 0.00011 0.00011 0.00012 0.00007 -0.00067 -0.00061 -0.00065 -0.00075 -0.00079 0.00105 0.00079 0.00116 0.00090 0.00011 0.00007 0.00067 0.00063 -0.00019 0.00009 -0.00007 -0.00008 -0.00003 -0.00004 0.00004 0.00007 0.00000 0.00003 0.00003 0.00000 0.00004 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00046 -0.00041 -0.00074 -0.00069 -0.00131 -0.00153 -0.00136 -0.00135 -0.00157 -0.00140 0.00002 0.00000 0.00006 -0.00001 -0.00006 -0.00004 0.00001 -0.00001 0.00002 0.00047 0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00006 -0.00004 -0.00003 0.00003 -0.00006 -0.00004 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00003 0.00006 0.00002 -0.00009 0.00019 -0.00013 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 -0.00009 0.00011 0.00011 0.00011 0.00023 0.00066 -0.00062 -0.00060 -0.00060 -0.00058 0.00012 0.00027 0.00010 0.00025 -0.00001 -0.00041 -0.00030 -0.00070 -0.00006 -0.00023 0.00004 -0.00002 0.00001 -0.00004 -0.00005 0.00005 -0.00003 0.00007 0.00001 -0.00003 0.00006 0.00003 0.00001 0.00004 -0.00008 -0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00035 0.00075 0.00052 0.00093 -0.00100 -0.00128 -0.00118 -0.00143 -0.00171 -0.00161 0.00005 0.00000 0.00004 -0.00002 -0.00024 -0.00012 0.00009 -0.00001 0.00004 0.00041 0.00003 0.00000 0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00010 0.00000 0.00000 0.00011 -0.00003 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00008 -0.00002 0.00007 -0.00005 0.00004 -0.00011 0.00030 -0.00012 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00006 0.00010 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00017 -0.00023 0.00003 0.00009 0.00000 -0.00013 0.00035 -0.00017 -0.00015 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00028 -0.00027 0.00022 0.00022 0.00024 0.00030 -0.00001 -0.00123 -0.00125 -0.00135 -0.00137 0.00116 0.00106 0.00126 0.00116 0.00010 -0.00034 0.00037 -0.00007 -0.00026 -0.00014 -0.00004 -0.00010 -0.00002 -0.00008 -0.00001 0.00012 -0.00003 0.00010 0.00004 -0.00003 0.00011 0.00004 0.00005 0.00005 -0.00008 -0.00009 -0.00001 0.00006 -0.00002 0.00005 -0.00004 -0.00003 -0.00002 -0.00002 -0.00010 0.00035 -0.00022 0.00023 -0.00231 -0.00281 -0.00254 -0.00278 -0.00328 -0.00301 2.65777 2.76521 2.74729 1.87549 2.68006 2.69682 2.67700 1.93480 2.52059 2.98141 2.55019 2.67880 2.68823 2.66714 2.07210 2.65658 2.06957 2.67853 2.67699 2.80422 2.06749 2.06793 2.84959 2.07708 2.08847 2.08448 2.09369 2.07854 2.09381 2.04665 1.79954 2.16500 2.02390 1.97557 1.95875 2.46306 1.83441 2.04414 2.07765 2.13378 2.07174 2.11267 2.08519 2.08532 2.10302 2.09432 2.08525 2.17913 2.01630 2.08773 1.99098 2.07085 2.21515 2.08920 2.07842 2.11550 2.10168 2.11127 2.06997 1.99818 2.14851 2.13453 1.92464 1.93622 1.91507 1.89064 1.92696 1.86955 1.94383 1.83596 1.94471 1.91363 1.91124 1.91308 -0.01635 3.11758 -1.05656 -3.12839 1.08316 3.10713 0.26544 -2.98485 0.15269 0.69695 -2.44868 -2.14556 1.10728 0.46888 -2.56147 -3.11198 -0.03642 -0.16365 2.91192 -3.01938 0.00005 -3.14042 0.00624 0.00508 -3.13145 -3.12150 0.05733 0.01606 -3.08829 -0.02276 3.13091 3.11377 -0.01575 -0.01942 -3.13580 3.08512 -0.03126 -3.13018 -0.00093 0.01935 -3.13458 -3.13283 -0.01586 0.00154 3.11850 -3.09895 0.10807 0.16976 -2.90640 -2.78506 1.40349 -0.65882 0.28544 -1.80919 2.41168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.008468 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067114e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 10 16 5 29 6 7 11 17 14 25 11 8 9 12 18 13 19 12 13 14 20 21 15 22 23 24 26 27 28 1.4064 1.4633 1.4538 0.9925 1.4184 1.4272 1.4166 1.0239 1.3338 1.5775 1.3495 1.4176 1.4225 1.4114 1.0965 1.4058 1.0952 1.4174 1.4166 1.484 1.0941 1.0943 1.5079 1.0992 1.1052 1.103 1.1079 1.0999 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 5 7 7 11 2 2 14 3 4 4 8 7 7 12 7 7 13 1 1 12 4 4 6 8 8 10 9 9 10 5 5 11 14 14 14 22 22 23 1 1 1 26 26 27 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 29 11 17 17 14 25 25 11 8 9 9 12 18 18 13 19 19 12 13 13 6 14 14 10 20 20 10 21 21 11 15 15 22 23 24 23 24 24 26 27 28 27 28 28 117.2691 103.107 124.0415 115.9641 113.1899 112.2347 141.1056 105.1112 117.1193 119.0387 122.2575 118.7034 121.0464 119.4696 119.4834 120.494 119.9945 119.4777 124.8542 115.5265 119.6179 114.0781 118.6454 126.92 119.7022 119.0871 121.2069 120.4168 120.9677 118.6002 114.4778 123.1136 122.2975 110.2682 110.9374 109.7327 108.3054 110.4161 107.1258 111.3725 105.1941 111.4234 109.6427 109.5054 109.6113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 16 16 10 10 10 29 29 11 11 17 17 7 7 17 17 2 2 25 25 3 3 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 1 1 13 13 1 1 12 12 4 4 6 6 5 5 5 11 11 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 10 10 16 16 16 5 5 7 7 7 7 11 11 11 11 14 14 14 14 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 12 13 26 27 28 14 25 8 9 8 9 6 14 6 14 11 15 11 15 4 14 12 18 12 18 13 19 13 19 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 5 15 5 15 22 23 24 22 23 -0.9208 178.6399 -60.5492 -179.2565 62.047 178.0086 15.2091 -170.9491 8.8204 40.0098 -140.2208 -122.9984 63.3814 26.7927 -146.8275 -178.3094 -2.0668 -9.3981 166.8445 -172.9828 0.0109 -179.9305 0.3634 0.2918 -179.4143 -178.8484 3.2778 0.9217 -176.952 -1.3064 179.3894 178.3996 -0.9045 -1.1157 -179.6707 176.769 -1.786 -179.3458 -0.0567 1.1102 -179.6007 -179.4958 -0.907 0.0895 178.6783 -177.551 6.1722 9.7393 -166.5375 -159.4399 80.5751 -37.602 16.5141 -103.471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:15,16,8,9,12,13,14,7,10,11,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:29OOO1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s7;s7;s1;s4s6;s8s10;s9s10;s5s11;s14;s1;s4;s8;s9;s12;s13;s15;s15;s15;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.640639 0.000000 7.932527 3.858062 0.000000 5.596920 4.794422 3.529874 0.000000 8.152519 1.411121 2.611558 3.699664 0.000000 6.960030 4.229795 1.208988 2.426909 2.912689 0.000000 4.161277 5.526053 4.360862 1.440650 4.620147 3.238297 0.000000 3.714957 6.860033 5.590796 2.433902 5.951282 4.408709 1.408139 0.000000 3.611991 5.251334 4.466483 2.502000 4.585835 3.550326 1.411650 2.439559 0.000000 1.382576 7.559379 6.712981 4.220524 6.955405 5.687776 2.785131 2.406706 2.412657 0.000000 6.415314 3.621320 2.258804 1.446014 2.402505 1.412977 2.464972 3.732599 2.888622 5.096944 0.000000 2.476449 7.777731 6.663972 3.723974 7.004056 5.520764 2.434518 1.396565 2.817768 1.398966 4.896998 0.000000 2.323083 6.388800 5.741093 3.760407 5.873859 4.851600 2.427843 2.810433 1.388815 1.409473 4.276713 2.451100 0.000000 6.954889 2.362505 2.825254 2.434810 1.399050 2.507451 3.315166 4.611579 3.427493 5.711830 1.399271 5.673344 4.747486 0.000000 6.687554 2.765433 4.302297 2.876506 2.484129 3.856276 3.476027 4.582306 3.553270 5.523738 2.528473 5.504559 4.669995 1.483962 0.000000 1.446207 9.914942 9.066361 6.480530 9.363953 8.019818 5.079955 4.269515 4.827370 2.419824 7.478633 2.875325 3.660715 8.101828 7.782952 0.000000 6.094722 5.529230 3.717178 1.029411 4.309434 2.583553 2.064180 2.601130 3.305220 4.717459 2.046345 3.979325 4.465844 3.194230 3.751872 6.824608 0.000000 4.615019 7.330598 5.903492 2.644023 6.326894 4.701058 2.171504 1.088856 3.428990 3.392663 4.061580 2.149853 3.899289 5.002860 4.993791 4.933380 2.431098 0.000000 4.468090 4.383033 3.830888 2.754590 3.808737 3.144281 2.174695 3.428223 1.088775 3.400450 2.560913 3.906327 2.145344 2.857010 3.190013 5.775510 3.642688 4.332746 0.000000 2.782658 8.797480 7.615963 4.582450 8.003530 6.445347 3.414711 2.151140 3.903103 2.173263 5.848106 1.085364 3.439964 6.653638 6.429649 2.598223 4.680792 2.465222 4.991614 0.000000 2.496973 6.563151 6.178153 4.660978 6.227024 5.441360 3.424961 3.898526 2.166199 2.162710 4.945425 3.426613 1.088473 5.251205 5.162590 3.941865 5.425507 4.987342 2.493151 4.327276 0.000000 7.090629 3.510411 4.825738 2.930594 3.115201 4.287087 3.721447 4.596655 4.152547 5.883980 2.920469 5.620818 5.253728 2.138913 1.105762 8.040203 3.616691 4.782947 4.012893 6.430092 5.885519 0.000000 5.645408 3.585457 4.742569 2.746131 3.324648 4.111343 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82779 -18.78093 -18.77998 -14.09155 -14.07063 -14.01242 -9.98630 -9.95179 -9.94928 -9.94251 -9.93511 -9.91154 -9.90019 -9.89857 -9.89686 -9.89448 -1.07330 -1.03265 -0.97079 -0.86611 -0.82350 -0.77154 -0.71661 -0.69446 -0.68222 -0.66986 -0.62064 -0.59626 -0.56315 -0.54666 -0.53002 -0.51190 -0.48588 -0.46014 -0.45526 -0.44272 -0.42365 -0.41548 -0.40714 -0.40513 -0.39985 -0.39073 -0.38269 -0.37886 -0.36590 -0.36254 -0.35251 -0.33829 -0.33294 -0.31019 -0.29844 -0.29134 -0.27456 -0.27409 -0.23585 -0.22616 -0.20806 -0.16285 -0.14835 -0.11036 -0.03361 -0.01213 -0.00325 -0.00006 0.05123 0.05617 0.07621 0.08306 0.09651 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1.507877 0.000000 1.463287 9.619958 9.764539 6.539968 9.073909 8.543164 5.147327 4.300758 4.898316 2.450509 7.608583 2.890229 3.724485 7.926529 7.342109 0.000000 6.195274 5.608405 3.816841 1.023857 4.381690 2.439659 2.089142 2.684627 3.307248 4.799655 2.048697 4.059806 4.492337 3.322702 3.872140 6.913020 0.000000 4.666810 7.085543 6.237666 2.665909 6.161229 4.869392 2.177418 1.096500 3.438151 3.437551 4.074156 2.172018 3.913370 4.865756 4.638573 4.957025 2.545441 0.000000 4.552869 4.439877 4.316126 2.744601 3.601502 3.510028 2.186459 3.439163 1.095166 3.436988 2.680056 3.923139 2.165850 2.845710 3.233711 5.855037 3.618508 4.348333 0.000000 2.796582 8.479591 8.146733 4.616462 7.742146 6.808728 3.444318 2.165715 3.922808 2.193873 5.911891 1.094066 3.450073 6.463556 5.969163 2.590872 4.771025 2.482963 5.016889 0.000000 2.565158 6.408591 6.814113 4.671877 5.903064 5.940845 3.453015 3.911064 2.181044 2.165270 5.063044 3.432677 1.094302 5.105427 4.917730 4.024332 5.439742 5.007472 2.508019 4.346204 0.000000 5.910021 3.758121 4.791767 2.536027 3.364325 4.020817 2.753902 3.440222 3.255260 4.685552 2.710591 4.367877 4.200705 2.151774 1.099157 6.776516 3.334391 3.713170 3.452359 5.156894 4.934259 0.000000 5.697527 2.965749 4.999030 3.501652 2.976679 4.508223 3.365638 4.308683 3.058252 4.668603 3.241792 4.889349 3.804600 2.164765 1.105201 6.815568 4.491678 4.935920 2.885155 5.816833 4.164918 1.786814 0.000000 7.260501 2.421743 4.810180 3.911717 2.700891 4.558713 4.325964 5.202770 4.471342 6.142931 3.426942 6.055493 5.414772 2.147907 1.103035 8.247588 4.719196 5.511368 4.273481 6.882130 5.892575 1.808506 1.776547 0.000000 8.552860 2.858620 1.045907 3.784071 1.577477 2.011012 4.800715 6.130604 4.865403 7.284910 2.377849 7.250682 6.206365 2.316145 3.776125 9.730046 4.210800 6.444284 4.108882 8.240110 6.589919 4.392534 4.346427 4.089400 0.000000 2.133157 10.056298 9.778610 6.523618 9.367406 8.492654 5.188881 4.220085 5.114597 2.768787 7.680744 2.870887 4.082297 8.196445 7.755765 1.107929 6.743458 4.749863 6.102504 2.384413 4.506921 7.125519 7.345363 8.712219 9.862229 0.000000 2.048094 10.363488 10.654750 7.541041 9.887776 9.476158 6.128765 5.368299 5.723096 3.329212 8.543920 3.963599 4.435617 8.793639 8.186423 1.099916 7.952997 6.053924 6.600173 3.684413 4.495595 7.692365 7.564321 9.068749 10.584582 1.804610 0.000000 2.133834 9.560714 9.919486 6.539630 9.092204 8.686927 5.207493 4.228274 5.141992 2.780249 7.658512 2.880337 4.103557 7.888356 7.135324 1.107991 6.911089 4.746228 6.148211 2.383114 4.535640 6.477408 6.660589 7.956401 9.843261 1.809673 1.804312 0.000000 9.240397 0.992474 3.959526 5.558881 1.937234 4.682133 6.211329 7.496331 5.928479 8.162709 4.305992 8.384352 6.997533 3.100326 3.687803 10.496736 6.296752 7.951876 5.117028 9.387492 7.126417 4.720241 3.925826 3.370576 2.918217 10.918488 11.220673 10.483120 0.000000 1.1667516 0.2297673 0.2109899 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6648 LenP2D= 22051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.05D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -777.405464138376 -777.482513732206 -0.077049593829 -777.440011838116 0.042501894089 -776.687430714034 0.752581124082 -776.687424556742 0.000006157292 -776.917214531135 -0.229789974393 -777.149313370915 -0.232098839780 -775.965105022221 1.184208348694 -777.563432275861 -1.598327253640 -777.397802251602 0.165630024259 -777.621690082950 -0.223887831348 -777.642819468938 -0.021129385988 -777.644969822330 -0.002150353392 -777.645410251387 -0.000440429058 -777.645444611967 -0.000034360580 -777.645460092567 -0.000015480600 -777.645460738245 -0.000000645678 -777.645460784936 -0.000000046692 -777.645460791826 -0.000000006890 -777.645460794487 -0.000000002661 -777.645460794636 -0.000000000149 -777.645460794654 -0.000000000019 -777.645460794671 -0.000000000016 -777.645460795 23 7.748778985554e+02 -3.949509825202e+03 1.331212888301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86832242e-01 -1.82077374e+00 1.75783161e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007600475 0.002249521 0.008345994 0.034835408 -0.027303768 0.027997679 0.109406677 0.071465407 0.037650838 0.002164890 0.021647925 0.004524967 -0.023007882 0.016294541 -0.006970904 -0.107871048 -0.063601857 -0.040135430 0.009271923 -0.009855293 -0.011097978 0.002488634 -0.000190295 -0.001339163 0.009610882 0.001304153 0.000749550 0.002664110 0.006121768 0.013095731 -0.008074380 -0.015196794 -0.007718677 -0.004993916 -0.000631084 -0.003473715 -0.000991883 -0.000790992 -0.002383018 0.018938998 0.013686825 -0.005592013 -0.008399071 -0.016394790 0.005614721 -0.002028734 0.005504531 0.012954381 -0.000559669 -0.002914865 0.000556173 0.002322254 -0.002488777 -0.004138184 0.003365779 0.001689962 0.001289946 -0.004843305 -0.002069667 -0.002787096 -0.001812525 0.001138641 0.002626200 0.000608014 0.000580436 -0.001540882 0.002457145 0.002273065 -0.002010914 0.002146294 0.002965590 -0.000230282 -0.005263846 -0.005916625 -0.018041172 -0.004394905 0.001422093 -0.008500289 -0.006958733 -0.003090644 -0.003712508 -0.002692857 -0.008619514 -0.004032591 -0.010787779 0.010720506 0.008298639 0.109406677 0.022298728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.695426621350 -777.695434565181 -0.000007943830 -777.695429578815 0.000004986366 -777.695434698991 -0.000005120177 -777.695434965529 -0.000000266538 -777.695434974022 -0.000000008493 -777.695434975242 -0.000000001220 -777.695434975283 -0.000000000041 -777.695434975290 -0.000000000007 -777.695434975 9 7.741345560464e+02 -3.932357770299e+03 1.322948629686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85936 0.94512 0.90246 0.97706 1.26293 1.18870 0.17058 0.43297 0.39573 1.13253 0.85921 0.96735 0.93471 1.12233 1.17554 1.07701 0.32670 0.43543 0.36740 1.13255 0.85915 0.96966 0.91939 0.98496 1.22199 1.16354 0.30513 0.48193 0.34635 1.15910 0.83116 0.81512 0.76314 0.94211 1.20507 0.97413 0.10097 0.47300 0.17849 1.16002 0.83006 0.89731 0.84904 0.97898 1.00501 0.83312 0.22258 0.27865 0.18530 1.16024 0.82975 0.93074 0.81376 0.79085 0.91481 1.04582 0.06711 0.19461 0.27362 1.17438 0.81410 0.76220 0.33672 0.82795 0.84910 0.89667 -0.06706 0.05234 -0.07904 1.17434 0.81407 0.74451 0.56798 0.90160 0.81969 0.90426 0.09585 0.20994 0.20784 1.17434 0.81409 0.75050 0.52036 0.92064 0.82271 0.88373 0.11963 0.21582 0.09462 1.17445 0.81406 0.77362 0.31636 0.79269 0.85789 0.88321 -0.05189 0.12483 -0.00319 1.17430 0.81415 0.76565 0.33098 0.84900 0.85532 0.87185 0.08852 0.09306 0.21087 1.17432 0.81415 0.74697 0.52514 0.92173 0.83076 0.88176 0.10440 0.24222 0.08891 1.17435 0.81409 0.74964 0.55236 0.89597 0.81798 0.91094 0.04596 0.21172 0.18878 1.17449 0.81399 0.78000 0.31726 0.82228 0.87098 0.84012 0.02883 0.00915 0.06425 1.17415 0.81432 0.72566 0.71001 0.93978 0.86638 0.94288 0.20043 0.15860 0.20880 1.17435 0.81432 0.74802 0.68642 0.79321 0.91240 0.92960 0.12444 0.16341 0.19182 0.49106 0.19346 0.51477 0.24980 0.51475 0.22997 0.51564 0.24298 0.51140 0.23716 0.50582 0.23013 0.50268 0.23464 0.50365 0.23946 0.44912 0.18587 0.51166 0.26822 0.51304 0.24160 0.51185 0.26965 0.48214 0.14354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.267252 -0.398207 -0.384655 -0.442285 -0.240082 -0.021295 0.432635 -0.440074 -0.316460 0.317965 -0.053709 -0.330360 -0.361795 0.278656 -0.741019 -0.537989 0.315483 0.235429 0.255280 0.241379 0.251438 0.264046 0.262673 0.256883 0.365014 0.220118 0.245359 0.218498 0.374329 0.00000 -7.57224561e-01 -1.45208830e+00 5.66207232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9247 -3.6908 1.4392 4.4043 -76.7119 -100.6494 -92.5988 -1.6947 18.8774 9.8824 13.2748 -10.6627 -2.6121 -1.6947 18.8774 9.8824 -86.0935 3.4687 33.4485 -42.7766 -48.4966 72.7362 -15.5651 -2.4070 27.1616 22.7448 -4062.8255 -589.7456 -754.8168 -190.0442 474.4476 -342.3356 107.6700 123.0017 126.6167 -1017.9026 -976.4326 -249.9135 137.1756 65.1485 -115.9244 0 -777.695435 4.502E-9 1.815E-5 9.8694658,-7.927467,-1.9419987,-1.2599852,14.0349164,7.3473405 C01 [X(C10H13N3O3)] -0.7572246 -1.4520883 0.5662072 @ -0.000016183 -0.000008287 0.000012910 0.000005881 -0.000011839 0.000032341 -0.000076076 -0.000028379 -0.000012575 -0.000035754 -0.000002644 0.000029412 0.000025269 -0.000014317 0.000003113 0.000060161 0.000019197 0.000016183 0.000020035 0.000010596 -0.000023921 -0.000002860 0.000003734 -0.000000502 0.000002940 -0.000010635 -0.000000388 0.000017170 0.000000836 -0.000016962 0.000013105 0.000020742 -0.000022435 -0.000001933 -0.000007149 0.000004304 -0.000016543 -0.000000869 -0.000001375 0.000000415 0.000048245 0.000027529 -0.000031063 -0.000012650 0.000036569 0.000009228 -0.000000641 -0.000005855 -0.000000567 -0.000017970 -0.000005723 0.000000058 -0.000004726 -0.000005186 -0.000007405 0.000008321 0.000002944 0.000002827 -0.000004891 -0.000003607 0.000001687 0.000001183 -0.000001819 0.000015625 -0.000010559 -0.000011383 0.000022698 0.000001689 -0.000010427 0.000000967 -0.000003369 -0.000007996 0.000000877 0.000033814 -0.000027425 -0.000001018 -0.000005868 -0.000004655 -0.000000638 -0.000004567 -0.000002106 0.000001165 -0.000007504 0.000000037 -0.000010069 0.000008507 -0.000000999 210.12529999999992 AuxInfo=1/0/N:15,16,8,9,12,13,14,7,10,11,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:29OOONN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s7;s7;s1;s4s6;s8s10;s9s10;s5s11;s14;s1;s4;s8;s9;s12;s13;s15;s15;s15;s3;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000213358 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:15,16,8,9,12,13,14,7,10,11,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:29OOONN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s7;s7;s1;s4s6;s8s10;s9s10;s5s11;s14;s1;s4;s8;s9;s12;s13;s15;s15;s15;s3;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16800.inp" -scrdir="/scratch/" chk=000213358-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 000213358 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000146 0.000049 0.151754 0.032221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.5791859413 186 436 186 59 59 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:15,16,8,9,12,13,14,7,10,11,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:29OOONN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s7;s7;s1;s4s6;s8s10;s9s10;s5s11;s14;s1;s4;s8;s9;s12;s13;s15;s15;s15;s3;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.402579 0.000000 8.648554 3.874597 0.000000 5.675173 4.810023 3.623889 0.000000 7.872857 1.453783 2.517793 3.661932 0.000000 7.515832 4.302806 1.418353 2.321116 2.857089 0.000000 4.248064 5.390314 4.749384 1.427157 4.425269 3.486335 0.000000 3.767469 6.626204 6.014778 2.451582 5.740740 4.677832 1.417559 0.000000 3.692478 5.151966 4.977598 2.495487 4.332615 3.936763 1.422525 2.443361 0.000000 1.406406 7.311916 7.343533 4.271687 6.667506 6.169666 2.844975 2.446141 2.449402 0.000000 6.573800 3.675920 2.361752 1.416559 2.370974 1.349490 2.511340 3.774241 2.985117 5.216423 0.000000 2.503116 7.496203 7.197317 3.753928 6.739884 5.897035 2.462751 1.411382 2.828928 1.417430 4.967778 0.000000 2.387850 6.209457 6.348847 3.774052 5.571651 5.322742 2.455496 2.816970 1.405809 1.416602 4.387072 2.449605 0.000000 6.809648 2.315177 2.888468 2.494860 1.333815 2.535601 3.206415 4.459862 3.317698 5.545766 1.483982 5.491708 4.593778 0.000000 6.315170 2.709352 4.376064 2.972003 2.500044 3.882669 3.259830 4.222479 3.378453 5.142437 2.620521 5.080558 4.379436 1.507876 0.000000 1.463287 9.619958 9.764539 6.539968 9.073909 8.543164 5.147327 4.300757 4.898316 2.450509 7.608583 2.890229 3.724485 7.926529 7.342110 0.000000 6.195274 5.608405 3.816841 1.023857 4.381689 2.439659 2.089142 2.684628 3.307248 4.799654 2.048698 4.059806 4.492336 3.322702 3.872140 6.913020 0.000000 4.666810 7.085543 6.237666 2.665909 6.161228 4.869392 2.177418 1.096500 3.438151 3.437551 4.074156 2.172019 3.913370 4.865755 4.638573 4.957026 2.545441 0.000000 4.552868 4.439877 4.316125 2.744601 3.601502 3.510028 2.186459 3.439162 1.095165 3.436987 2.680057 3.923139 2.165850 2.845710 3.233711 5.855036 3.618507 4.348333 0.000000 2.796582 8.479592 8.146733 4.616462 7.742146 6.808729 3.444318 2.165715 3.922808 2.193873 5.911892 1.094067 3.450073 6.463556 5.969164 2.590872 4.771026 2.482964 5.016889 0.000000 2.565159 6.408591 6.814113 4.671877 5.903063 5.940845 3.453015 3.911064 2.181044 2.165271 5.063045 3.432677 1.094302 5.105427 4.917730 4.024332 5.439742 5.007472 2.508019 4.346204 0.000000 5.910021 3.758121 4.791767 2.536028 3.364325 4.020818 2.753903 3.440222 3.255261 4.685551 2.710592 4.367877 4.200705 2.151774 1.099158 6.776516 3.334391 3.713169 3.452359 5.156894 4.934259 0.000000 5.697527 2.965749 4.999030 3.501652 2.976678 4.508223 3.365639 4.308683 3.058252 4.668603 3.241792 4.889349 3.804600 2.164765 1.105201 6.815568 4.491678 4.935920 2.885155 5.816833 4.164918 1.786814 0.000000 7.260501 2.421744 4.810180 3.911718 2.700891 4.558713 4.325964 5.202770 4.471342 6.142930 3.426942 6.055493 5.414772 2.147907 1.103035 8.247588 4.719196 5.511368 4.273481 6.882130 5.892575 1.808506 1.776547 0.000000 8.552859 2.858620 1.045906 3.784071 1.577478 2.011011 4.800715 6.130604 4.865403 7.284909 2.377848 7.250681 6.206365 2.316145 3.776124 9.730046 4.210800 6.444283 4.108882 8.240110 6.589919 4.392534 4.346426 4.089401 0.000000 2.133157 10.056299 9.778610 6.523618 9.367407 8.492655 5.188881 4.220085 5.114597 2.768788 7.680745 2.870888 4.082297 8.196445 7.755766 1.107930 6.743458 4.749864 6.102504 2.384413 4.506921 7.125519 7.345363 8.712220 9.862229 0.000000 2.048094 10.363488 10.654749 7.541040 9.887775 9.476158 6.128764 5.368298 5.723095 3.329213 8.543920 3.963599 4.435617 8.793639 8.186423 1.099916 7.952997 6.053924 6.600173 3.684413 4.495595 7.692364 7.564321 9.068749 10.584582 1.804610 0.000000 2.133833 9.560714 9.919485 6.539630 9.092203 8.686927 5.207492 4.228273 5.141991 2.780249 7.658512 2.880336 4.103556 7.888355 7.135324 1.107991 6.911089 4.746228 6.148210 2.383114 4.535640 6.477408 6.660589 7.956401 9.843261 1.809673 1.804311 0.000000 9.240397 0.992473 3.959526 5.558881 1.937234 4.682133 6.211329 7.496331 5.928479 8.162708 4.305991 8.384351 6.997533 3.100326 3.687802 10.496736 6.296752 7.951876 5.117028 9.387492 7.126417 4.720240 3.925826 3.370576 2.918217 10.918488 11.220672 10.483120 0.000000 C10H13N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:15,16,8,9,12,13,14,7,10,11,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:29OOONN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s7;s7;s1;s4s6;s8s10;s9s10;s5s11;s14;s1;s4;s8;s9;s12;s13;s15;s15;s15;s3;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1667517 0.2297673 0.2109900 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= 7503 NPrTT= 38601 LenC2= 6648 LenP2D= 22051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.05D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -777.465576278413 -777.528519060772 -0.062942782359 -777.502948007612 0.025571053160 -777.301936038434 0.201011969179 -777.683401188730 -0.381465150297 -777.687766093071 -0.004364904341 -777.694724683764 -0.006958590693 -777.695329079183 -0.000604395418 -777.695404761925 -0.000075682742 -777.695409626019 -0.000004864093 -777.695401820422 0.000007805597 -777.695401621377 0.000000199045 -777.695402088561 -0.000000467184 -777.695402073282 0.000000015279 -777.695402181381 -0.000000108099 -777.695402184598 -0.000000003217 -777.695402184746 -0.000000000147 -777.695402184774 -0.000000000028 -777.695402184764 0.000000000009 -777.695402185 19 7.741347884815e+02 -3.932358513954e+03 1.322949137347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510310. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 6.89D+02 1.68D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.85D+02 3.14D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 6.54D-01 9.69D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 3.10D-04 1.56D-03. 67 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 3.75D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 4.55D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 1.16D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.847 -5.372 132.212 -18.030 -8.981 101.313 444.358 -38.746 300.196 -60.058 -24.010 205.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1524.600S 2017-11-17T06:15:07.000+01:00 -18.82926 -18.79268 -18.78561 -14.07849 -14.04971 -14.02867 -9.98017 -9.97960 -9.96375 -9.95276 -9.95088 -9.91332 -9.91265 -9.91080 -9.90816 -9.90747 -1.01182 -0.98365 -0.96786 -0.88102 -0.82780 -0.78240 -0.74829 -0.68835 -0.67788 -0.67701 -0.63369 -0.60465 -0.56470 -0.55034 -0.51819 -0.51101 -0.48986 -0.46688 -0.45151 -0.44365 -0.41879 -0.41482 -0.41397 -0.40256 -0.39904 -0.38422 -0.37424 -0.36261 -0.36084 -0.35703 -0.34418 -0.33944 -0.33165 -0.32069 -0.30062 -0.28383 -0.28219 -0.26588 -0.24418 -0.23299 -0.21538 -0.20717 -0.16951 -0.09922 -0.04487 -0.02547 -0.00718 0.00960 0.04060 0.04227 0.05944 0.08019 0.08630 0.09222 0.10125 0.10889 0.12087 0.13851 0.14249 0.15275 0.15591 0.16197 0.16606 0.17700 0.18145 0.19185 0.19624 0.20812 0.22068 0.22461 0.22822 0.24065 0.24266 0.25979 0.27226 0.27757 0.28898 0.29518 0.30048 0.31050 0.32238 0.33497 0.34737 0.35354 0.35923 0.37808 0.38135 0.39095 0.39415 0.39961 0.41446 0.42486 0.42694 0.43377 0.43533 0.44924 0.45473 0.46742 0.47568 0.49492 0.50819 0.52387 0.53250 0.55460 0.56342 0.57074 0.58451 0.59718 0.60283 0.61489 0.62965 0.63323 0.65333 0.66592 0.68533 0.69999 0.71755 0.72784 0.77979 0.78705 0.81483 0.82312 0.84372 0.86093 0.89570 0.90840 0.91535 0.93908 0.94240 0.97986 0.98785 1.00117 1.01412 1.02123 1.03853 1.04277 1.05048 1.06993 1.07513 1.09376 1.12938 1.15089 1.17671 1.23215 1.26504 1.29830 1.35278 1.36297 1.40510 1.47250 1.52077 1.61454 1.65506 1.78977 22.28139 22.40289 22.51062 22.53378 22.57223 22.58941 22.62138 22.63266 22.70568 22.77157 31.43403 31.47408 31.55468 41.42685 41.48777 41.55907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.267310 -0.398214 -0.384653 -0.442357 -0.240082 -0.021350 0.432655 -0.440163 -0.316326 0.318149 -0.053603 -0.330517 -0.361763 0.278643 -0.741028 -0.537985 0.315469 0.235409 0.255262 0.241414 0.251436 0.264071 0.262679 0.256878 0.365004 0.220124 0.245352 0.218478 0.374329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C C C C C C -0.267310 -0.023885 -0.019649 -0.126888 -0.240082 -0.021350 0.432655 -0.204753 -0.061065 0.318149 -0.053603 -0.089102 -0.110328 0.278643 0.042599 0.145969 0.00000 -9.45728614e-01 1.01271667e+00 1.04064268e+00 2.47847399e+02 -5.37224157e+00 1.32211562e+02 -1.80303328e+01 -8.98068841e+00 1.01313231e+02 -8.0933 0.0004 0.0005 0.0009 1.8668 5.9746 33.6824 46.9286 52.2732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5503 46.9136 52.2550 68.4302 88.4737 102.5471 152.2135 187.9536 211.2767 234.8259 247.7407 271.4681 307.9171 325.0842 343.8782 366.8026 387.4897 400.4236 414.0702 439.0262 489.5773 491.8384 514.7679 539.3283 566.9635 615.1486 631.4036 706.5398 727.2576 743.3091 773.0261 802.7919 825.1407 829.4177 843.7559 904.9863 923.3640 951.6871 988.4526 990.3935 999.2083 1007.6315 1038.3090 1112.7406 1114.3843 1157.1923 1175.2162 1181.0875 1221.7849 1256.1363 1292.2595 1298.0568 1338.1462 1381.7518 1385.3890 1396.1854 1425.8730 1436.8693 1453.9144 1456.6278 1467.2798 1473.7423 1481.4374 1503.6852 1552.3116 1583.1641 1587.7403 1630.4329 2613.3946 2955.4681 3001.9398 3041.4280 3083.8067 3123.6768 3128.0853 3134.2437 3141.2897 3162.3326 3168.4482 3518.0459 3560.1332 4.0131 4.9437 3.5194 1.2672 3.2276 3.7426 4.5095 4.7193 6.5930 2.0085 1.8403 6.7985 3.8569 3.0146 4.9840 2.7570 1.5992 3.3865 3.0336 3.6046 3.3239 2.1302 2.6664 4.3204 5.0950 4.5697 6.5903 3.9088 5.6478 4.3574 3.7221 1.3941 1.5021 1.2633 3.5839 6.5793 1.3967 1.3399 7.3980 7.8222 2.7855 1.7370 1.5443 1.2659 1.3293 1.3301 1.4340 2.5681 2.5623 2.4316 1.5145 1.5099 3.1991 4.4374 3.1637 1.5332 3.6432 1.1741 1.0806 1.1806 1.0503 1.0918 1.6762 2.5863 2.5690 1.5865 4.7830 6.5274 1.0684 1.0332 1.0379 1.1038 1.0956 1.0986 1.0895 1.1001 1.0883 1.0941 1.0961 1.0749 1.0674 0.0027 0.0064 0.0057 0.0035 0.0149 0.0232 0.0616 0.0982 0.1734 0.0653 0.0665 0.2952 0.2155 0.1877 0.3472 0.2185 0.1415 0.3199 0.3064 0.4093 0.4694 0.3036 0.4163 0.7404 0.9649 1.0188 1.5480 1.1496 1.7600 1.4185 1.3105 0.5294 0.6026 0.5120 1.5033 3.1748 0.7016 0.7150 4.2587 4.5206 1.6386 1.0391 0.9809 0.9235 0.9726 1.0494 1.1669 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