Gaussian 09 GINC-KIMIK2021 CBGUSER 000214749 EM64L-G09RevD.01 24-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 238.1799999999999 0 1 AuxInfo=1/0/N:16,15,17,13,12,14,7,10,18,9,6,8,11,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1/rA:34O1NN2NCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5;s6s7;s7;s3s8s10;s6;s9;s8;s12;s13s15;s14;s3s17;s1s2s4;s5;s7;s7;s10;s10;s12;s2;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7666.inp" -scrdir="/scratch/" chk=000214749.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 000214749 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 19 5 19 26 11 18 19 33 34 6 8 20 9 12 9 10 21 22 11 14 13 11 23 24 15 25 16 27 17 28 16 29 30 18 31 32 1.2226 1.4964 1.4136 1.0222 1.3613 1.3582 1.4161 1.0075 1.0145 1.5205 1.5121 1.1381 1.4024 1.4137 1.506 1.529 1.1165 1.1129 1.4116 1.402 1.415 1.5035 1.1089 1.1144 1.39 1.0926 1.3898 1.0899 1.397 1.093 1.4008 1.088 1.0888 1.4031 1.087 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 19 11 19 19 33 2 2 2 6 6 8 5 5 9 9 9 9 10 10 21 5 5 11 6 6 7 7 7 7 11 11 23 3 3 8 6 6 15 9 9 16 8 8 17 12 12 16 13 13 15 14 14 18 3 3 17 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 26 26 18 33 34 34 6 8 20 8 20 20 9 12 12 10 21 22 21 22 22 11 14 14 7 13 13 11 23 24 23 24 24 8 10 10 15 25 25 16 27 27 17 28 28 16 29 29 15 30 30 18 31 31 17 32 32 2 4 4 117.5635 114.6566 119.9698 118.4232 120.5087 115.4 113.5874 107.1777 110.705 106.3812 117.1663 107.7036 107.1781 127.3198 113.723 118.9373 117.1618 107.8126 109.3952 108.9815 107.9269 104.8823 122.6718 119.2419 118.0106 126.7673 118.777 114.4148 109.5942 111.2125 109.4576 110.9797 110.1727 105.3466 122.5491 116.4614 120.9707 121.7273 119.14 119.1317 121.6528 119.2859 119.0613 119.864 120.1534 119.9783 119.3352 120.3981 120.2666 119.5673 120.3161 120.1166 118.6167 120.7246 120.6565 122.5332 115.9258 121.5409 122.9015 121.2098 115.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 19 19 19 26 26 26 5 5 26 26 18 18 11 11 33 33 34 34 2 2 8 8 20 20 2 2 6 6 20 20 5 5 12 12 5 5 9 9 10 10 21 21 22 22 9 9 9 21 21 21 22 22 22 5 5 14 14 5 5 11 11 6 6 7 7 7 7 23 23 24 24 6 6 25 25 9 9 27 27 8 8 28 28 12 12 29 29 14 14 31 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 5 5 19 19 19 19 11 11 18 18 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 6 8 20 6 8 20 1 4 1 4 8 10 17 32 1 2 1 2 9 12 9 12 9 12 11 14 11 14 11 14 7 13 7 13 15 25 15 25 6 13 6 13 6 13 11 23 24 11 23 24 11 23 24 3 10 3 10 17 28 17 28 16 27 16 27 3 8 3 8 3 8 16 29 16 29 15 30 15 30 18 31 18 31 13 30 13 30 3 32 3 32 145.5465 -85.5707 30.546 -65.1776 63.7051 179.8218 -13.6467 167.2469 -161.2356 19.6581 0.2723 -178.1636 0.0699 -179.8774 -155.1915 23.9313 -12.6357 166.487 88.9134 -89.4271 -36.1574 145.5022 -156.9732 24.6863 -65.9059 110.866 57.3818 -125.8463 178.4729 -4.7551 3.548 -178.9155 -178.1881 -0.6516 179.0848 -0.5497 0.5928 -179.0417 -25.7521 156.6192 97.5356 -80.0931 -148.9414 33.4299 74.3764 -48.7048 -164.6943 -48.3123 -171.3936 72.6169 -161.6868 75.232 -40.7575 176.6682 -4.9649 -0.1415 178.2254 -177.252 2.0001 -0.3297 178.9225 0.3632 -179.5794 178.196 -1.7465 111.1227 -67.3396 -125.6586 55.8791 -9.3728 172.1648 -0.2141 179.8571 179.4205 -0.5084 0.0159 179.9849 179.9586 -0.0725 0.6486 -179.8823 -178.6048 0.8642 -0.0929 179.9381 179.836 -0.133 -0.5297 179.4148 -179.9991 -0.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9599 LenP2D= 31809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00216 0.00576 0.00904 0.01031 0.01200 0.01224 0.01392 0.01480 0.01504 0.01607 0.01653 0.02013 0.02043 0.02062 0.02075 0.02093 0.02101 0.02139 0.02142 0.02169 0.02178 0.02235 0.03163 0.03335 0.04697 0.05366 0.05402 0.05655 0.06293 0.06755 0.06917 0.09128 0.09496 0.10304 0.12167 0.15353 0.15685 0.15824 0.15956 0.15999 0.16000 0.16000 0.16001 0.16011 0.16088 0.16243 0.17616 0.20119 0.21999 0.22132 0.22183 0.22515 0.22661 0.23540 0.24028 0.24431 0.24909 0.25148 0.26397 0.28283 0.29893 0.30026 0.30646 0.30926 0.31773 0.31941 0.32212 0.32306 0.33080 0.34114 0.34315 0.34487 0.34554 0.34855 0.34979 0.35084 0.35260 0.38990 0.40519 0.41129 0.41276 0.43343 0.43614 0.44207 0.44256 0.44812 0.45302 0.45602 0.46024 0.46093 0.47260 0.49304 0.52264 0.54293 0.86106 RFO step: Lambda=-1.95668883D-07. 1 2 3 0.00242930 0.00000251 0.00000000 0.00000166 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.40262 2.81108 2.63667 1.92747 2.58735 2.58143 2.63570 1.92263 1.92088 2.90804 2.89252 2.08997 2.69930 2.69118 2.89390 2.92295 2.09682 2.09229 2.68877 2.67190 2.69149 2.86174 2.09330 2.08477 2.65905 2.07298 2.65963 2.07399 2.66934 2.06998 2.67157 2.06974 2.07048 2.66653 2.06803 2.07176 2.09347 2.06498 2.11744 2.06107 2.16028 2.03770 2.08174 1.91199 1.94750 1.81600 2.06517 1.86312 1.83965 2.21136 1.99869 2.07273 2.06403 1.89392 1.87794 1.87963 1.89118 1.84565 2.14377 2.08015 2.05787 2.20451 2.06071 2.01758 1.95033 1.92093 1.90473 1.93535 1.87264 1.87756 2.14360 2.03072 2.10816 2.13538 2.06477 2.08303 2.13913 2.06404 2.08002 2.09058 2.08627 2.10602 2.07710 2.09894 2.10713 2.08130 2.09749 2.10439 2.06449 2.11643 2.10222 2.14871 2.02086 2.11361 2.13765 2.13145 2.01406 2.44825 -1.51373 0.46146 -0.56561 1.75560 -2.55240 -0.01076 3.13767 2.99918 -0.13558 -0.00326 -3.10481 -0.00161 -3.13927 3.05083 -0.09757 -0.00064 3.13414 1.61243 -1.49800 -0.64619 2.52657 -2.71462 0.45814 -1.23649 1.84712 1.00564 -2.19395 3.08634 -0.11324 0.05990 -3.11297 -3.11403 -0.00372 3.11848 -0.02096 0.00538 -3.13405 -0.40776 2.76443 1.73813 -1.37286 -2.55567 0.61653 1.25382 -0.90450 -2.96115 -0.89922 -3.05754 1.16899 -2.88811 1.23676 -0.81990 3.09442 -0.08894 0.01012 3.10994 -3.09858 0.01630 -0.01213 3.10275 -0.00134 -3.14094 3.11231 -0.02729 1.95649 -1.14593 -2.17653 1.00424 -0.13073 3.05003 -0.00183 3.13552 3.13758 -0.00825 0.00493 -3.13900 -3.13868 0.00058 0.00773 3.13913 -3.10684 0.02456 -0.00329 3.14064 -3.14062 0.00332 -0.00068 3.13678 -3.13217 0.00529 -0.00004 0.00006 -0.00008 -0.00001 0.00003 -0.00003 0.00004 0.00001 0.00003 0.00004 0.00004 -0.00003 -0.00006 0.00008 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00004 0.00007 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00006 0.00005 0.00002 0.00012 -0.00008 -0.00004 0.00001 0.00003 -0.00002 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 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-0.00017 0.00023 0.00003 -0.00048 -0.00036 0.00032 -0.00020 -0.00007 0.00114 0.00092 0.00079 0.00058 0.00020 -0.00033 -0.00020 0.00005 0.00218 0.00240 0.00038 0.00060 -0.00179 -0.00189 -0.00210 -0.00219 -0.00163 -0.00173 0.00093 0.00166 0.00113 0.00186 0.00085 0.00158 -0.00056 -0.00027 -0.00046 -0.00017 0.00021 0.00019 0.00013 0.00010 0.00334 0.00306 0.00342 0.00314 0.00305 0.00277 -0.00237 -0.00236 -0.00190 -0.00231 -0.00229 -0.00183 -0.00200 -0.00198 -0.00152 0.00050 0.00107 -0.00022 0.00034 -0.00046 -0.00047 0.00024 0.00022 0.00008 0.00008 0.00035 0.00035 -0.00034 -0.00086 -0.00011 -0.00064 -0.00063 -0.00115 0.00002 0.00010 0.00004 0.00013 0.00006 0.00003 0.00006 0.00003 -0.00023 -0.00018 -0.00022 -0.00017 -0.00011 -0.00008 -0.00020 -0.00016 0.00022 -0.00005 0.00016 -0.00010 2.40250 2.81114 2.63655 1.92743 2.58739 2.58137 2.63577 1.92263 1.92095 2.90809 2.89267 2.08988 2.69921 2.69131 2.89399 2.92276 2.09687 2.09234 2.68874 2.67193 2.69161 2.86165 2.09335 2.08478 2.65903 2.07297 2.65958 2.07399 2.66932 2.07000 2.67165 2.06975 2.07049 2.66659 2.06804 2.07176 2.09342 2.06469 2.11775 2.06110 2.16115 2.03727 2.08145 1.91236 1.94805 1.81588 2.06422 1.86338 1.83961 2.21119 1.99885 2.07274 2.06453 1.89361 1.87800 1.87961 1.89108 1.84543 2.14381 2.08020 2.05782 2.20483 2.06072 2.01725 1.95052 1.92113 1.90473 1.93512 1.87293 1.87709 2.14360 2.03089 2.10801 2.13536 2.06481 2.08301 2.13912 2.06404 2.08002 2.09064 2.08634 2.10589 2.07711 2.09897 2.10710 2.08130 2.09752 2.10436 2.06445 2.11644 2.10225 2.14869 2.02087 2.11362 2.13759 2.13128 2.01429 2.44828 -1.51421 0.46110 -0.56529 1.75540 -2.55247 -0.00962 3.13859 2.99997 -0.13500 -0.00306 -3.10514 -0.00180 -3.13921 3.05301 -0.09517 -0.00026 3.13474 1.61063 -1.49989 -0.64829 2.52437 -2.71625 0.45641 -1.23556 1.84877 1.00677 -2.19208 3.08718 -0.11167 0.05934 -3.11324 -3.11449 -0.00389 3.11869 -0.02077 0.00551 -3.13394 -0.40442 2.76749 1.74156 -1.36972 -2.55261 0.61929 1.25145 -0.90686 -2.96306 -0.90153 -3.05983 1.16715 -2.89011 1.23478 -0.82142 3.09492 -0.08788 0.00989 3.11028 -3.09904 0.01582 -0.01189 3.10297 -0.00126 -3.14086 3.11266 -0.02694 1.95616 -1.14679 -2.17664 1.00360 -0.13136 3.04888 -0.00181 3.13562 3.13762 -0.00813 0.00499 -3.13897 -3.13861 0.00061 0.00749 3.13895 -3.10707 0.02439 -0.00340 3.14057 -3.14082 0.00315 -0.00046 3.13674 -3.13200 0.00519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000022 0.009534 0.002430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360077e-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 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 19 5 19 26 11 18 19 33 34 6 8 20 9 12 9 10 21 22 11 14 13 11 23 24 15 25 16 27 17 28 16 29 30 18 31 32 1.2714 1.4876 1.3953 1.02 1.3692 1.366 1.3948 1.0174 1.0165 1.5389 1.5307 1.106 1.4284 1.4241 1.5314 1.5468 1.1096 1.1072 1.4228 1.4139 1.4243 1.5144 1.1077 1.1032 1.4071 1.097 1.4074 1.0975 1.4126 1.0954 1.4137 1.0953 1.0957 1.4111 1.0944 1.0963 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 19 11 19 19 33 2 2 2 6 6 8 5 5 9 9 9 9 10 10 21 5 5 11 6 6 7 7 7 7 11 11 23 3 3 8 6 6 15 9 9 16 8 8 17 12 12 16 13 13 15 14 14 18 3 3 17 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 26 26 18 33 34 34 6 8 20 8 20 20 9 12 12 10 21 22 21 22 22 11 14 14 7 13 13 11 23 24 23 24 24 8 10 10 15 25 25 16 27 27 17 28 28 16 29 29 15 30 30 18 31 31 17 32 32 2 4 4 119.9468 118.3149 121.3206 118.0904 123.7752 116.7518 119.275 109.5489 111.5838 104.0491 118.3256 106.7491 105.4042 126.7017 114.5164 118.7588 118.2605 108.5135 107.5978 107.6949 108.3566 105.7477 122.8291 119.1838 117.9071 126.309 118.0702 115.5987 111.7458 110.0614 109.133 110.8872 107.2945 107.5762 122.8193 116.3517 120.7887 122.3485 118.3025 119.3489 122.563 118.2609 119.1761 119.7816 119.5344 120.666 119.0091 120.2606 120.7299 119.2494 120.1775 120.5729 118.2864 121.2628 120.4483 123.1119 115.7868 121.1009 122.4784 122.1232 115.3972 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 19 19 19 26 26 26 5 5 26 26 18 18 11 11 33 33 34 34 2 2 8 8 20 20 2 2 6 6 20 20 5 5 12 12 5 5 9 9 10 10 21 21 22 22 9 9 9 21 21 21 22 22 22 5 5 14 14 5 5 11 11 6 6 7 7 7 7 23 23 24 24 6 6 25 25 9 9 27 27 8 8 28 28 12 12 29 29 14 14 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 5 5 19 19 19 19 11 11 18 18 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 6 8 20 6 8 20 1 4 1 4 8 10 17 32 1 2 1 2 9 12 9 12 9 12 11 14 11 14 11 14 7 13 7 13 15 25 15 25 6 13 6 13 6 13 11 23 24 11 23 24 11 23 24 3 10 3 10 17 28 17 28 16 27 16 27 3 8 3 8 3 8 16 29 16 29 15 30 15 30 18 31 18 31 13 30 13 30 3 32 3 140.2742 -86.7302 26.4398 -32.4072 100.5885 -146.2416 -0.6165 179.7754 171.8402 -7.768 -0.1866 -177.8923 -0.092 -179.8667 174.7997 -5.5906 -0.0369 179.5727 92.3853 -85.8292 -37.024 144.7615 -155.5362 26.2493 -70.8454 105.832 57.6188 -125.7038 176.8342 -6.4884 3.4321 -178.3598 -178.421 -0.2129 178.6755 -1.2006 0.3084 -179.5677 -23.3631 158.3901 99.5876 -78.6592 -146.4289 35.3243 71.8387 -51.8239 -169.6616 -51.5216 -175.1842 66.978 -165.4765 70.8609 -46.9768 177.2971 -5.0961 0.5797 178.1864 -177.5357 0.9337 -0.6949 177.7745 -0.0768 -179.9626 178.3222 -1.5637 112.0987 -65.6569 -124.7058 57.5386 -7.4904 174.754 -0.1047 179.6522 179.7701 -0.473 0.2823 -179.8513 -179.8329 0.0335 0.4427 179.8589 -178.009 1.4072 -0.1884 179.9457 -179.9442 0.1899 -0.0387 179.7244 -179.4599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:16,15,17,13,12,14,7,10,18,9,6,8,11,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1/rA:34O1NN2NCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5;s6s7;s7;s3s8s10;s6;s9;s8;s12;s13s15;s14;s3s17;s1s2s4;s5;s7;s7;s10;s10;s12;s2;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317468 0.000000 5.499174 4.378868 0.000000 2.300974 2.398194 5.834471 0.000000 2.800118 1.496407 3.823150 3.755153 0.000000 4.084899 2.428006 4.516164 4.794870 1.520528 0.000000 5.867456 3.802142 3.421203 5.959372 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5.933714 3.805946 5.424206 6.219152 4.960944 5.538009 0.000000 2.362922 2.057847 4.564632 3.875530 1.105965 2.138271 4.245961 2.113151 3.462959 4.096193 3.442410 2.516806 4.559088 2.522837 3.911233 4.756217 3.933784 4.728381 2.510945 0.000000 6.512147 4.691603 3.317241 6.942633 3.776587 3.207140 1.109588 3.378667 2.157641 2.160315 2.687748 4.410404 2.910471 4.433711 4.829497 4.210530 4.845241 4.337005 5.996580 4.639247 0.000000 6.815066 4.627226 4.286557 6.659152 4.200178 3.437695 1.107192 4.219156 2.143885 2.167259 3.461073 4.558778 2.590270 5.526974 4.792356 3.976002 6.091060 5.525525 6.004257 5.215642 1.767458 0.000000 4.849191 2.736442 3.218354 4.419607 2.927104 3.151474 2.189750 2.857311 2.863437 1.107728 2.171760 4.459583 4.067539 4.193386 5.317220 5.154006 4.831470 4.395570 3.920323 4.017878 3.085107 2.578285 0.000000 6.197146 4.322430 2.460707 6.036597 4.103590 4.235374 2.174429 3.431617 3.550604 1.103214 2.122198 5.636785 4.628372 4.551779 6.368475 5.939960 4.719099 3.825660 5.451613 5.151876 2.526808 2.406295 1.783874 0.000000 3.824042 3.185499 6.351425 4.777447 2.619147 2.170905 4.803232 4.009691 3.441552 5.229487 5.089715 1.096976 3.880751 4.625826 2.167117 3.424329 6.010978 6.712775 3.738976 2.208558 5.293246 5.527577 5.040399 6.328771 0.000000 3.249999 1.019974 4.744374 2.557362 2.166219 2.625276 3.652922 3.118514 3.250588 3.138040 3.475933 3.394120 4.324637 4.282130 4.448463 4.840540 5.385502 5.530038 2.113453 2.928494 4.601636 4.158354 2.294981 4.048754 3.590924 0.000000 7.514507 5.470232 6.049877 7.596574 4.812448 3.435652 2.638522 5.305096 2.171026 4.125943 5.070707 3.881304 1.097510 6.504870 3.426014 2.165956 7.313304 7.072148 6.830761 5.544817 2.899316 2.328393 4.414293 4.647872 4.978258 5.078458 0.000000 3.023083 3.624680 3.923458 5.005344 2.727377 3.951700 5.204942 2.173923 4.937570 4.722658 3.427482 4.567502 6.160018 1.095389 5.875432 6.570486 2.184839 3.426509 3.684867 2.242632 5.235698 6.292525 4.958081 5.536869 4.285522 4.567695 6.996301 0.000000 6.279914 5.230128 7.980081 6.838599 4.667503 3.467388 5.484989 5.948810 3.960137 6.453202 6.718024 2.175505 3.433341 6.731044 1.095259 2.186477 8.018785 8.530487 6.010597 4.559788 5.899409 5.861988 6.344361 7.453963 2.496736 5.252545 4.339053 6.525330 0.000000 7.789117 6.113145 7.857039 8.028243 5.481009 3.950444 4.676115 6.440963 3.469328 6.029483 6.707604 3.430221 2.175218 7.476760 2.185134 1.095652 8.548617 8.674056 7.259415 5.823641 4.980505 4.642896 6.099053 6.792342 4.338130 5.840127 2.493233 7.621891 2.530692 0.000000 5.107326 5.537064 3.422329 6.768795 4.728314 5.867820 6.123809 3.445886 6.426303 5.387988 3.875470 6.772739 7.699286 2.190292 7.988872 8.402129 1.094355 2.180324 5.647452 4.627390 5.842732 7.159261 5.910419 5.779453 6.694175 6.331435 8.296822 2.539281 8.751696 9.421326 0.000000 6.465429 6.077599 2.090690 7.460048 5.408840 6.311094 5.465731 3.879151 6.347244 4.541729 3.317624 7.547084 7.609242 3.430613 8.628358 8.653922 2.188890 1.096330 6.540013 5.809550 5.072364 6.278990 5.263574 4.437874 7.797160 6.550262 7.908430 4.354215 9.576760 9.620271 2.531958 0.000000 3.261768 2.594130 6.236615 1.017411 4.077863 4.882289 5.922383 4.823264 5.630466 5.084402 5.223513 5.353402 6.636220 5.602275 6.412419 6.994918 6.578416 6.819078 2.135004 4.439876 6.864060 6.335879 4.106898 5.763911 5.174510 2.381815 7.372684 5.698173 6.996460 7.932336 7.348687 7.732918 0.000000 2.534008 3.272099 6.846347 1.016484 4.549652 5.628196 7.068805 5.229518 6.657356 6.202747 5.942580 5.911324 7.722533 5.597276 7.099293 7.933272 6.567120 7.102277 2.062741 4.510516 7.884757 7.663561 5.383549 6.944717 5.421457 3.566485 8.580652 5.411091 7.543400 8.907306 7.119988 7.990178 1.754935 0.000000 0.4632374 0.3359344 0.2398699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9559 LenP2D= 31629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.55D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -818.688966062569 -818.680469469224 0.008496593344 -818.901363628076 -0.220894158852 -818.884173148410 0.017190479667 -818.995221973805 -0.111048825395 -819.011618625445 -0.016396651640 -819.012292872639 -0.000674247194 -819.012534309053 -0.000241436414 -819.012543955843 -0.000009646790 -819.012408294813 0.000135661030 -819.012407809476 0.000000485337 -819.012409005740 -0.000001196264 -819.012409176248 -0.000000170508 -819.012409215555 -0.000000039307 -819.012409218644 -0.000000003089 -819.012409218744 -0.000000000100 -819.012409218777 -0.000000000034 -819.012409218771 0.000000000006 -819.012409219 18 8.156172797987e+02 -4.687248439988e+03 1.662604108639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.47050854e-01 -1.86973560e-01 7.32316832e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018815850 -0.013453970 -0.058902134 0.012609326 -0.008272420 -0.005261113 0.001898293 0.005423333 0.005769462 -0.006876697 0.004472953 -0.006353326 -0.002657157 -0.010647861 -0.004603379 0.002677710 -0.008923196 -0.011730318 -0.000788283 0.012109492 0.007424304 -0.001984503 -0.003225507 -0.003760233 -0.007065657 0.010652037 0.006461856 0.005274055 0.004387919 0.010781585 0.007011179 0.001301442 0.006196549 0.002304219 -0.004225525 -0.002999771 0.000017017 0.001598793 0.001848170 -0.001576765 -0.004820481 -0.006975736 -0.008127201 -0.004927418 -0.004659314 -0.011375784 0.002025448 -0.001411558 0.008233776 0.003350910 -0.003762492 0.003270168 0.004274420 0.001032482 -0.016567368 0.009125685 0.055839581 -0.000577988 0.007131381 0.019997800 0.002114318 -0.002651913 0.003530975 -0.000497573 -0.002406523 -0.003898306 -0.002789910 0.002502686 0.000764322 0.001136453 -0.002860842 -0.008287929 0.001844925 -0.001740084 -0.001090934 -0.001330295 -0.004783318 0.001062668 -0.000111745 0.003718866 0.003102727 -0.001055514 -0.001648966 -0.000578094 -0.003205988 -0.002773406 -0.002904983 -0.004633959 0.001508718 0.000148818 0.004047439 0.000524189 -0.003231423 0.000148218 -0.000105691 -0.000369489 -0.006200209 0.005410366 0.011845638 0.006019650 -0.002051516 -0.005026405 0.058902134 0.010121126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -819.025754700660 -819.025841543165 -0.000086842505 -819.025840433540 0.000001109625 -819.025946846854 -0.000106413314 -819.025946986116 -0.000000139261 -819.025947244585 -0.000000258469 -819.025947585119 -0.000000340534 -819.025947593888 -0.000000008769 -819.025947594816 -0.000000000928 -819.025947594909 -0.000000000093 -819.025947594907 0.000000000002 -819.025947594927 -0.000000000020 -819.025947595 12 8.149686279018e+02 -4.658185870365e+03 1.648567962686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.722334 -14.022085 -14.017240 -13.991462 -10.025199 -9.952477 -9.939588 -9.929989 -9.923478 -9.922638 -9.916953 -9.914227 -9.910448 -9.909630 -9.908551 -9.908089 -9.907758 -9.907102 -9.900738 -0.951334 -0.861421 -0.847691 -0.819494 -0.783960 -0.736603 -0.730677 -0.700793 -0.689118 -0.662507 -0.621898 -0.594618 -0.562985 -0.556891 -0.545851 -0.530399 -0.521270 -0.508180 -0.481339 -0.455767 -0.449928 -0.442257 -0.420367 -0.416478 -0.413419 -0.402768 -0.390193 -0.380510 -0.366897 -0.359698 -0.356295 -0.352393 -0.348632 -0.337327 -0.334569 -0.323403 -0.318432 -0.302717 -0.301152 -0.291976 -0.251541 -0.233876 -0.229589 -0.222621 -0.220641 -0.210295 -0.207379 -0.195580 -0.055875 -0.050418 -0.041962 -0.038683 0.012873 0.036350 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13250 0.85924 0.96931 0.85744 1.10194 1.24110 1.04357 0.39068 0.44380 0.27230 1.15915 0.83117 0.82105 0.70571 1.12626 0.99313 0.99360 0.36886 0.21300 0.19240 1.15978 0.83029 0.88978 0.75236 0.90098 0.98026 1.03727 0.00344 0.25121 0.21628 1.15908 0.83138 0.81963 0.72025 1.15979 1.01807 0.97503 0.48084 0.29047 0.19204 1.17429 0.81386 0.71722 0.81626 0.88851 0.84761 0.87944 0.08243 0.07867 0.12979 1.17438 0.81381 0.74777 0.45270 0.88246 0.87066 0.83015 -0.11021 -0.06821 0.11524 1.17426 0.81416 0.72246 0.66445 0.87699 0.89368 0.90444 0.13579 0.19010 0.18159 1.17437 0.81382 0.75570 0.38452 0.86948 0.84259 0.88135 -0.07087 -0.04678 -0.08146 1.17442 0.81385 0.75386 0.44236 0.90995 0.84975 0.80902 -0.11502 -0.02656 0.09712 1.17424 0.81410 0.72135 0.67674 0.87161 0.92516 0.88986 0.08863 0.20246 0.16311 1.17443 0.81382 0.76257 0.41495 0.84658 0.82614 0.87779 0.04693 0.17471 0.10742 1.17440 0.81397 0.75473 0.54883 0.91881 0.87262 0.81885 0.04875 0.21926 0.22190 1.17438 0.81402 0.75161 0.55237 0.91132 0.87417 0.82916 0.03314 0.21207 0.22484 1.17442 0.81400 0.76019 0.54166 0.86647 0.85221 0.88505 0.07976 0.16879 0.19981 1.17440 0.81413 0.75328 0.53573 0.92182 0.86646 0.82212 0.06780 0.11194 0.19023 1.17442 0.81413 0.75495 0.53720 0.93499 0.85971 0.81052 0.14308 0.08312 0.13639 1.17439 0.81414 0.75472 0.51608 0.88488 0.84397 0.88750 0.12080 0.06744 0.11975 1.17443 0.81415 0.76903 0.50358 0.87223 0.86252 0.84624 0.16792 0.19779 0.16251 1.17451 0.81449 0.79427 0.12453 0.80034 0.83458 0.85162 0.14003 0.14678 0.05127 0.50970 0.22299 0.50935 0.24134 0.51382 0.26388 0.51351 0.28929 0.50972 0.24696 0.51631 0.23968 0.49662 0.20861 0.51665 0.24917 0.51341 0.22521 0.51585 0.25236 0.51601 0.25351 0.51371 0.25718 0.51684 0.24465 0.49408 0.20310 0.48785 0.17087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.311874 -0.404331 -0.021651 -0.646595 -0.428079 0.291246 -0.557914 0.477262 0.291250 -0.527258 -0.045337 -0.392109 -0.377076 -0.342375 -0.257912 -0.248494 -0.183678 -0.370406 0.267568 0.267317 0.249313 0.222302 0.197200 0.243319 0.244007 0.294762 0.234176 0.261384 0.231789 0.230474 0.229108 0.238507 0.302826 0.341280 0.00000 -9.51285073e-01 -3.66171861e-01 9.71182412e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4179 -0.9307 2.4685 3.5786 -106.2342 -109.0243 -103.0476 -0.9535 -2.6589 -11.6649 -0.1322 -2.9222 3.0544 -0.9535 -2.6589 -11.6649 -17.7950 -41.3754 4.9205 -6.2169 17.4906 -31.1994 6.0736 -22.5319 44.3837 -38.4215 -3162.1417 -2052.4866 -740.3404 24.0316 -16.1878 -121.7776 -239.8871 -9.7552 -80.4855 -928.4932 -703.6976 -451.6749 -33.4885 41.9894 -8.5737 0 -819.0259476 4.58E-9 4.554E-5 -0.0982901,-2.1725953,2.2708854,-0.7088793,-1.9767951,-8.6725829 C01 [X(C15H15N3O1)] -0.9512851 -0.3661719 0.9711824 @ -0.000017070 -0.000003423 0.000045144 0.000066989 -0.000182028 0.000032914 0.000053035 -0.000005135 -0.000059518 -0.000049087 0.000120097 0.000065130 -0.000012012 -0.000043611 -0.000075394 0.000009502 0.000132036 0.000097279 0.000033830 -0.000068436 0.000034179 -0.000039592 0.000041924 0.000067837 0.000091773 -0.000054027 -0.000076818 -0.000022402 0.000060754 -0.000095665 -0.000023739 0.000007757 -0.000002880 -0.000072369 -0.000044973 -0.000033334 -0.000078620 0.000028261 0.000000684 0.000013828 0.000007877 -0.000016315 0.000038755 -0.000039414 -0.000020248 0.000004553 0.000058852 0.000053064 -0.000003963 -0.000040215 -0.000042553 -0.000015689 0.000024215 0.000035282 -0.000026237 0.000045548 -0.000086093 0.000009100 -0.000003550 0.000034417 -0.000013600 0.000023163 -0.000004228 0.000015424 0.000025712 0.000005812 0.000032213 0.000003032 0.000026120 0.000006269 -0.000033522 0.000032226 -0.000011341 0.000002285 0.000012344 -0.000010679 0.000054043 -0.000021885 0.000009353 0.000005263 -0.000000815 -0.000000985 -0.000006219 -0.000013154 -0.000015676 0.000002327 0.000021536 -0.000003107 0.000004527 0.000004297 -0.000002667 -0.000013765 -0.000015919 0.000004669 -0.000009513 -0.000019288 0.000016501 -0.000075013 0.000033550 0.000013041 -0.000024829 -0.000017707 238.1799999999999 AuxInfo=1/0/N:16,15,17,13,12,14,7,10,18,9,6,8,11,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1/rA:34O1NN2NCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5;s6s7;s7;s3s8s10;s6;s9;s8;s12;s13s15;s14;s3s17;s1s2s4;s5;s7;s7;s10;s10;s12;s2;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000214749 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:16,15,17,13,12,14,7,10,18,9,6,8,11,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1/rA:34O1NN2NCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5;s6s7;s7;s3s8s10;s6;s9;s8;s12;s13s15;s14;s3s17;s1s2s4;s5;s7;s7;s10;s10;s12;s2;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24328.inp" -scrdir="/scratch/" chk=000214749-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 000214749 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000058 0.033891 0.009558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.917165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.6232972044 220 516 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:16,15,17,13,12,14,7,10,18,9,6,8,11,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1/rA:34O1NN2NCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5;s6s7;s7;s3s8s10;s6;s9;s8;s12;s13s15;s14;s3s17;s1s2s4;s5;s7;s7;s10;s10;s12;s2;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338466 0.000000 5.496855 4.461535 0.000000 2.334030 2.358260 6.127243 0.000000 2.828890 1.487557 3.860478 3.739366 0.000000 4.147680 2.472425 4.584729 4.742497 1.538867 0.000000 5.949404 3.906676 3.487051 6.091885 3.255743 2.641218 0.000000 3.434514 2.496184 2.451693 4.489843 1.530658 2.635582 3.168404 0.000000 5.402267 3.429888 4.462041 5.697123 2.652523 1.428408 1.531384 3.223373 0.000000 5.284046 3.342071 2.451252 5.267494 3.030048 3.157720 1.546760 2.554144 2.642093 0.000000 4.580697 3.221139 1.369168 5.130803 2.593992 3.274737 2.534052 1.422838 3.261975 1.514369 0.000000 4.429646 3.206839 5.940957 5.129347 2.492983 1.424113 3.909512 3.808327 2.454763 4.566319 4.651591 0.000000 6.556936 4.616891 5.759464 6.765933 3.913016 2.446127 2.501691 4.607421 1.424276 3.879336 4.636953 2.783795 0.000000 3.470954 3.467981 2.828433 5.064228 2.540207 3.743605 4.449104 1.413909 4.471854 3.831614 2.430384 4.665831 5.783064 0.000000 5.794814 4.468679 6.964152 6.305986 3.824758 2.480420 4.390037 5.040497 2.864963 5.379671 5.701503 1.407110 2.433898 5.938620 0.000000 6.740651 5.055939 6.884328 7.046132 4.385718 2.854889 3.830725 5.366692 2.483380 5.096915 5.693576 2.430637 1.407415 6.416375 1.413734 0.000000 4.626800 4.662964 2.441950 6.091448 3.840961 4.951392 5.063913 2.445090 5.428433 4.294775 2.781678 5.976816 6.737919 1.412552 7.185880 7.517953 0.000000 5.491752 5.024497 1.366032 6.525333 4.313386 5.248254 4.627247 2.783568 5.378577 3.710695 2.345635 6.475140 6.683275 2.423940 7.589149 7.678144 1.411067 0.000000 1.271411 1.395267 5.236557 1.394752 2.496355 3.680488 5.267744 3.292107 4.784602 4.554354 4.180608 4.118965 5.933715 3.805945 5.424206 6.219152 4.960944 5.538009 0.000000 2.362922 2.057847 4.564633 3.875531 1.105965 2.138271 4.245961 2.113152 3.462959 4.096194 3.442410 2.516805 4.559088 2.522838 3.911233 4.756217 3.933784 4.728382 2.510945 0.000000 6.512147 4.691602 3.317240 6.942633 3.776587 3.207140 1.109588 3.378666 2.157641 2.160315 2.687748 4.410404 2.910471 4.433710 4.829497 4.210531 4.845240 4.337005 5.996579 4.639247 0.000000 6.815066 4.627225 4.286556 6.659153 4.200178 3.437694 1.107191 4.219156 2.143885 2.167259 3.461073 4.558777 2.590270 5.526974 4.792356 3.976002 6.091060 5.525525 6.004257 5.215642 1.767458 0.000000 4.849192 2.736442 3.218354 4.419608 2.927104 3.151474 2.189751 2.857311 2.863437 1.107728 2.171759 4.459583 4.067540 4.193386 5.317221 5.154007 4.831471 4.395570 3.920323 4.017879 3.085107 2.578285 0.000000 6.197147 4.322429 2.460706 6.036598 4.103591 4.235375 2.174430 3.431618 3.550604 1.103215 2.122198 5.636785 4.628373 4.551778 6.368476 5.939960 4.719100 3.825660 5.451613 5.151877 2.526809 2.406295 1.783874 0.000000 3.824042 3.185500 6.351425 4.777447 2.619147 2.170906 4.803232 4.009691 3.441552 5.229488 5.089715 1.096976 3.880752 4.625827 2.167117 3.424329 6.010978 6.712776 3.738976 2.208558 5.293247 5.527576 5.040399 6.328772 0.000000 3.250000 1.019974 4.744374 2.557363 2.166218 2.625276 3.652922 3.118513 3.250587 3.138039 3.475933 3.394120 4.324637 4.282130 4.448463 4.840540 5.385502 5.530038 2.113453 2.928494 4.601635 4.158354 2.294982 4.048754 3.590924 0.000000 7.514508 5.470233 6.049877 7.596575 4.812449 3.435652 2.638522 5.305096 2.171027 4.125943 5.070707 3.881305 1.097510 6.504870 3.426014 2.165957 7.313305 7.072149 6.830761 5.544818 2.899316 2.328393 4.414294 4.647873 4.978259 5.078458 0.000000 3.023083 3.624681 3.923459 5.005345 2.727377 3.951701 5.204942 2.173924 4.937570 4.722658 3.427482 4.567502 6.160019 1.095389 5.875432 6.570486 2.184839 3.426508 3.684866 2.242633 5.235698 6.292525 4.958082 5.536869 4.285523 4.567696 6.996302 0.000000 6.279913 5.230127 7.980080 6.838599 4.667502 3.467387 5.484988 5.948809 3.960137 6.453202 6.718023 2.175504 3.433341 6.731044 1.095258 2.186476 8.018784 8.530486 6.010596 4.559787 5.899409 5.861987 6.344361 7.453962 2.496736 5.252544 4.339053 6.525330 0.000000 7.789117 6.113144 7.857038 8.028244 5.481008 3.950443 4.676114 6.440962 3.469328 6.029483 6.707603 3.430221 2.175218 7.476759 2.185133 1.095652 8.548617 8.674056 7.259415 5.823640 4.980505 4.642896 6.099053 6.792343 4.338129 5.840127 2.493233 7.621891 2.530691 0.000000 5.107326 5.537064 3.422330 6.768795 4.728314 5.867821 6.123809 3.445886 6.426302 5.387987 3.875470 6.772738 7.699286 2.190292 7.988872 8.402129 1.094355 2.180323 5.647451 4.627390 5.842732 7.159261 5.910419 5.779453 6.694175 6.331435 8.296822 2.539280 8.751696 9.421325 0.000000 6.465430 6.077599 2.090690 7.460048 5.408841 6.311095 5.465732 3.879152 6.347244 4.541730 3.317625 7.547084 7.609243 3.430613 8.628358 8.653922 2.188891 1.096331 6.540013 5.809551 5.072364 6.278991 5.263574 4.437874 7.797161 6.550262 7.908431 4.354216 9.576760 9.620271 2.531959 0.000000 3.261768 2.594130 6.236615 1.017411 4.077863 4.882289 5.922383 4.823264 5.630465 5.084402 5.223512 5.353401 6.636220 5.602275 6.412419 6.994918 6.578416 6.819078 2.135004 4.439876 6.864060 6.335879 4.106898 5.763911 5.174510 2.381816 7.372685 5.698173 6.996459 7.932336 7.348686 7.732919 0.000000 2.534008 3.272100 6.846348 1.016484 4.549652 5.628196 7.068805 5.229518 6.657356 6.202746 5.942581 5.911324 7.722533 5.597276 7.099294 7.933273 6.567120 7.102277 2.062741 4.510517 7.884757 7.663561 5.383549 6.944717 5.421458 3.566486 8.580653 5.411091 7.543400 8.907306 7.119987 7.990178 1.754936 0.000000 C15H15N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:16,15,17,13,12,14,7,10,18,9,6,8,11,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1/rA:34O1NN2NCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5;s6s7;s7;s3s8s10;s6;s9;s8;s12;s13s15;s14;s3s17;s1s2s4;s5;s7;s7;s10;s10;s12;s2;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4632373 0.3359344 0.2398699 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= 10440 NPrTT= 53745 LenC2= 9559 LenP2D= 31629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.55D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -818.711390040480 -818.640203624660 0.071186415820 -818.903021502081 -0.262817877421 -818.902522009114 0.000499492967 -818.983725290915 -0.081203281801 -819.024645911333 -0.040920620418 -819.025247887201 -0.000601975868 -819.025691430718 -0.000443543517 -819.025729276114 -0.000037845396 -819.025734359761 -0.000005083647 -819.025968134819 -0.000233775058 -819.025968255942 -0.000000121123 -819.025968255246 0.000000000696 -819.025968994436 -0.000000739190 -819.025969018091 -0.000000023655 -819.025969019337 -0.000000001246 -819.025969019557 -0.000000000220 -819.025969019606 -0.000000000048 -819.025969019576 0.000000000030 -819.025969020 19 8.149684916943e+02 -4.658185557530e+03 1.648567799612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907102. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.49D+02 5.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 6.91D+01 1.52D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.78D-01 4.13D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 9.30D-05 6.30D-04. 76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.63D-08 1.68D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.26D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.58D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.718 6.391 174.405 9.731 -20.470 143.220 362.825 13.778 319.820 33.285 -79.588 294.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2882.500S 2017-11-24T23:59:45.000+01:00 -18.72234 -14.02208 -14.01724 -13.99147 -10.02520 -9.95248 -9.93959 -9.93000 -9.92348 -9.92264 -9.91696 -9.91423 -9.91045 -9.90963 -9.90855 -9.90809 -9.90776 -9.90710 -9.90074 -0.95133 -0.86143 -0.84769 -0.81949 -0.78396 -0.73660 -0.73068 -0.70079 -0.68912 -0.66251 -0.62190 -0.59462 -0.56299 -0.55689 -0.54585 -0.53040 -0.52127 -0.50818 -0.48134 -0.45577 -0.44993 -0.44226 -0.42037 -0.41648 -0.41342 -0.40277 -0.39019 -0.38051 -0.36690 -0.35970 -0.35630 -0.35239 -0.34863 -0.33733 -0.33457 -0.32341 -0.31843 -0.30272 -0.30115 -0.29198 -0.25154 -0.23388 -0.22959 -0.22262 -0.22064 -0.21029 -0.20738 -0.19558 -0.05588 -0.05041 -0.04196 -0.03868 0.01288 0.03635 0.07021 0.07459 0.09095 0.09704 0.10433 0.10678 0.11036 0.11712 0.12278 0.13082 0.13284 0.13972 0.14616 0.15080 0.16192 0.16720 0.16987 0.18179 0.18865 0.19079 0.19649 0.20210 0.21445 0.21820 0.22330 0.23213 0.24521 0.25079 0.25755 0.26867 0.27781 0.28346 0.29147 0.29297 0.29925 0.31921 0.32486 0.33017 0.33371 0.33736 0.34001 0.34659 0.35196 0.35441 0.35986 0.36711 0.36845 0.37235 0.37927 0.38527 0.39336 0.39610 0.39974 0.40749 0.41460 0.42182 0.42369 0.43287 0.44255 0.44753 0.45628 0.46078 0.47649 0.48857 0.49084 0.50505 0.51750 0.52683 0.52923 0.54717 0.55868 0.56736 0.58211 0.58877 0.60150 0.61552 0.62624 0.63488 0.64490 0.65174 0.66807 0.68285 0.69151 0.70615 0.72080 0.74866 0.76726 0.77214 0.78078 0.80353 0.81183 0.82829 0.84250 0.85340 0.89089 0.90436 0.90872 0.91772 0.92291 0.94188 0.94361 0.97245 0.98090 0.99494 1.02331 1.02911 1.05986 1.07777 1.09507 1.11019 1.12298 1.12803 1.15512 1.17929 1.19887 1.22244 1.25147 1.25818 1.28568 1.30334 1.32457 1.35307 1.42681 1.45557 1.48222 1.50219 1.59729 1.71290 22.29979 22.38564 22.41010 22.51515 22.55195 22.57675 22.58796 22.62086 22.67574 22.67788 22.68955 22.70178 22.73443 22.75795 22.78924 31.44601 31.50511 31.54590 41.56354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.311912 -0.404350 -0.021613 -0.646582 -0.427982 0.291363 -0.557870 0.477168 0.291173 -0.527315 -0.045391 -0.392139 -0.377049 -0.342372 -0.257890 -0.248509 -0.183647 -0.370422 0.267605 0.267306 0.249306 0.222310 0.197214 0.243323 0.244017 0.294761 0.234166 0.261364 0.231785 0.230483 0.229094 0.238505 0.302819 0.341281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C C C C C C C C -0.311912 -0.109589 -0.021613 -0.002483 -0.160677 0.291363 -0.086254 0.477168 0.291173 -0.086777 -0.045391 -0.148122 -0.142884 -0.081007 -0.026104 -0.018026 0.045447 -0.131916 0.267605 0.00000 9.57504707e-01 3.32818211e-01 9.77096082e-01 2.13718365e+02 6.39103979e+00 1.74404811e+02 9.73146832e+00 -2.04695901e+01 1.43220090e+02 -8.7129 -0.0008 -0.0006 -0.0004 5.0554 14.7697 27.1767 39.1789 61.6515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8574 39.0799 61.6499 70.8415 93.0510 138.2212 165.6722 193.1440 233.7473 251.6891 274.7534 290.5316 307.5681 329.0225 353.6085 432.2182 445.7115 454.6892 466.8756 487.1593 503.9003 539.9417 546.5081 572.9034 589.2013 605.8000 638.6051 657.9417 714.9922 719.0772 731.4776 749.6782 769.1013 784.5923 813.3726 854.5727 867.6931 877.9577 918.2665 936.3532 947.3312 962.7160 972.2636 982.1159 990.2950 1031.0856 1038.0250 1045.7499 1060.2791 1089.7712 1099.4049 1107.2658 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2.8394 1.0628 1.0648 1.0830 1.0971 1.0963 1.0870 1.0888 1.0883 1.0928 1.0915 1.1008 1.0998 1.0473 1.0760 1.1041 0.0021 0.0057 0.0101 0.0136 0.0212 0.0480 0.0485 0.1016 0.0927 0.0521 0.1872 0.1632 0.2724 0.3165 0.2315 0.2809 0.3007 0.1851 0.3438 0.5542 0.1767 0.7331 0.6242 0.7362 0.5900 1.2947 1.4273 1.5489 1.8518 1.6560 0.8432 1.1426 0.5613 0.6817 0.8249 1.7225 1.0143 0.7412 1.4946 0.7520 0.9248 1.2447 1.1147 0.8378 0.7715 1.8755 1.6425 1.5755 1.6104 2.2396 1.4695 1.5383 0.9257 1.3178 1.0824 1.7258 1.4961 1.2698 1.4781 1.6223 1.4128 1.4531 3.5307 1.8032 1.8406 1.7201 2.4881 2.7085 2.4640 2.8358 1.5714 1.6986 2.4843 2.1935 2.8749 8.4803 9.0961 9.4388 2.2463 9.2137 4.5030 5.5119 5.6036 5.7964 5.9072 6.1035 6.2068 6.2475 6.2690 6.3463 6.3426 6.4830 6.4972 7.7465 8.0380 8.9119 2.9497 1.7803 15.5359 4.4304 4.1642 2.3925 0.7358 9.1176 2.7779 3.4770 0.5948 3.6094 0.9126 4.9737 3.0280 21.3070 63.6457 278.1428 66.9899 4.4900 1.2285 1.6032 6.4035 20.0746 9.2629 6.0193 8.4831 0.0976 10.2283 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