Gaussian 09 GINC-KIMIK2021 CBGUSER 000040758 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:34OOONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20410.inp" -scrdir="/scratch/" chk=000040758.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040758 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 8 32 9 33 10 34 5 6 7 8 11 14 9 12 15 10 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4224 0.9721 1.4223 0.9724 1.4222 0.9723 1.4619 1.4626 1.4627 1.5291 1.529 1.0912 1.5291 1.5289 1.0936 1.5291 1.529 1.0937 1.0905 1.0962 1.0689 1.0947 1.0915 1.0957 1.0961 1.0938 1.1012 1.1019 1.0883 1.0909 1.105 1.0922 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 5 5 6 4 4 4 8 8 11 4 4 4 9 9 12 4 4 4 10 10 13 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 5 5 5 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 32 33 34 6 7 7 8 11 14 11 14 14 9 12 15 12 15 15 10 13 16 13 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 107.806 107.6302 107.6133 110.4815 110.4683 110.4378 109.2429 110.0753 116.7766 111.8196 104.5307 104.267 109.3191 110.0736 113.0677 111.7826 104.0726 108.428 109.3267 110.0693 112.2032 111.777 103.7252 109.6182 109.6876 102.9521 109.0188 113.7521 112.4342 108.5087 109.6895 91.9894 106.9508 119.0892 113.1541 113.1833 109.6933 104.4543 108.2607 114.0417 111.6891 108.3244 112.9726 116.6974 107.6155 119.3916 97.7502 98.2547 106.8236 120.2887 113.3655 99.5086 98.7174 114.1629 103.635 115.55 120.1119 99.149 99.1395 114.246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 33 33 33 34 34 34 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 12 12 12 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 13 13 13 16 16 16 4 4 4 10 10 10 16 16 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 5 17 18 6 19 20 7 21 22 8 11 14 8 11 14 9 12 15 9 12 15 10 13 16 10 13 16 1 17 18 1 17 18 1 17 18 23 24 25 23 24 25 23 24 25 2 19 20 2 19 20 2 19 20 26 27 28 26 27 28 26 27 28 3 21 22 3 21 22 3 21 22 29 30 31 29 30 31 29 30 31 -95.1556 143.4285 28.3525 -61.3949 176.6602 61.6747 -60.9998 176.3768 61.1032 176.8607 -59.9971 58.5784 54.3613 177.5035 -63.9211 63.1477 -59.9978 178.5739 -174.3351 62.5194 -58.9089 -176.8569 60.0022 -62.3553 60.6181 -62.5227 175.1198 -178.0658 -63.3866 60.4557 59.8353 174.5146 -61.6432 -52.3746 62.3047 -173.8531 108.3997 -35.6806 -144.8456 -129.98 85.9397 -23.2252 -17.6049 -161.6852 89.1498 177.7117 -78.3263 58.3833 -60.1634 43.7986 -179.4918 56.6526 160.6146 -62.6759 154.4986 42.3832 -97.8567 32.8075 -79.308 140.4522 -81.3441 166.5405 26.3007 177.7118 -65.5467 57.6775 -60.1671 56.5744 179.7986 57.8513 174.5928 -62.183 -151.4894 101.2146 -42.2434 86.8165 -20.4795 -163.9375 -27.6175 -134.9135 81.6285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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= 7260 NPrTT= 35847 LenC2= 6939 LenP2D= 23546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.65D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00203 0.00277 0.00391 0.00399 0.00433 0.00649 0.00759 0.01352 0.01397 0.01411 0.02053 0.02226 0.03865 0.04340 0.04682 0.04776 0.04978 0.05007 0.05065 0.05202 0.05336 0.05418 0.05480 0.05584 0.05622 0.05653 0.05718 0.05802 0.05837 0.05955 0.06056 0.06377 0.06700 0.11683 0.11746 0.11842 0.13837 0.13910 0.14038 0.15173 0.15450 0.15851 0.15952 0.15997 0.16014 0.16044 0.16058 0.16103 0.16170 0.16425 0.16634 0.17327 0.17993 0.18755 0.19814 0.21503 0.21969 0.22127 0.24598 0.25022 0.28908 0.29370 0.29539 0.29848 0.30334 0.31528 0.32304 0.32880 0.33462 0.33491 0.33802 0.33998 0.34131 0.34220 0.34284 0.34357 0.34530 0.34562 0.34645 0.34684 0.34780 0.34890 0.35046 0.35429 0.35618 0.37435 0.40630 0.41275 0.42131 0.42657 0.48631 0.49625 0.52782 0.52904 0.53136 RFO step: Lambda=-2.82097444D-07. 1 2 3 0.00184382 0.00000315 0.00000000 0.00000336 0.00000150 0.00000150 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 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 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 2.77396 1.87061 2.78556 1.87257 2.78143 1.87239 2.83042 2.83960 2.82515 2.94069 2.92562 2.10646 2.94323 2.92512 2.09811 2.93794 2.93042 2.09123 2.08204 2.10238 2.08148 2.09619 2.08550 2.09741 2.08010 2.09069 2.09165 2.08742 2.08619 2.08775 2.08816 2.09046 2.08889 1.90811 1.90107 1.90089 2.03464 2.05568 1.98487 1.95652 1.93128 1.94533 1.89741 1.84573 1.88404 1.93615 2.03582 1.85263 1.94596 1.83743 1.83948 1.92401 2.01555 1.86393 1.94526 1.82316 1.87925 1.95400 1.80114 1.93793 1.94418 1.91657 1.90726 1.95681 1.81458 1.94634 1.94990 1.90029 1.89445 1.95416 1.80603 1.94959 1.95342 1.89618 1.90350 1.95230 1.92516 1.93425 1.88201 1.85347 1.91459 1.89212 1.96985 1.94387 1.87237 1.89622 1.88693 1.91989 1.94501 1.94022 1.87710 1.89678 1.88291 -1.20707 2.98346 0.94197 -1.16606 3.00796 0.97002 -1.15708 3.01937 0.97410 2.97684 -1.18502 0.91169 0.52400 2.64532 -1.54114 1.73399 -0.51945 -2.56202 -2.06900 1.96074 -0.08183 -2.68688 1.37253 -0.71626 1.12460 -1.09918 3.09522 3.13468 -1.14172 0.97361 0.99404 3.00083 -1.16703 -1.02524 0.98155 3.09688 0.98307 -1.11158 3.04782 3.13887 1.04423 -1.07956 -1.14994 3.03860 0.91482 2.93605 -1.31811 0.77401 -1.04661 0.98242 3.07454 0.93934 2.96836 -1.22270 3.14041 1.06885 -1.05744 0.89168 -1.17989 2.97701 -1.09299 3.11863 0.99234 2.96370 -1.30062 0.80227 -1.05734 0.96152 3.06441 0.96704 2.98591 -1.19439 3.10328 1.02302 -1.07812 0.89020 -1.19006 2.99199 -1.09954 3.10339 1.00225 0.00003 -0.00002 0.00011 0.00001 0.00000 0.00000 0.00013 0.00001 0.00008 0.00004 -0.00001 -0.00003 -0.00002 -0.00009 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00003 0.00002 0.00001 -0.00004 0.00007 0.00002 -0.00002 -0.00008 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00005 -0.00003 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00007 -0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00005 0.00001 0.00000 0.00004 0.00000 0.00009 -0.00039 -0.00009 0.00024 -0.00003 -0.00007 0.00012 -0.00009 0.00002 0.00012 0.00018 -0.00003 -0.00005 -0.00001 -0.00008 0.00005 -0.00005 -0.00002 0.00002 0.00001 -0.00009 -0.00011 0.00007 -0.00001 0.00002 -0.00010 0.00002 0.00002 0.00003 -0.00008 0.00001 0.00022 0.00019 0.00026 0.00021 -0.00008 -0.00002 -0.00021 -0.00019 0.00010 -0.00024 -0.00007 0.00020 -0.00037 0.00035 0.00012 0.00032 0.00000 -0.00037 -0.00010 0.00000 -0.00010 -0.00013 0.00007 -0.00003 0.00013 0.00005 0.00006 0.00001 -0.00012 0.00015 -0.00004 -0.00006 0.00016 -0.00002 -0.00012 -0.00007 0.00010 -0.00006 0.00002 0.00013 -0.00022 0.00005 0.00010 -0.00008 0.00046 -0.00047 -0.00005 -0.00013 0.00008 0.00012 -0.00040 -0.00009 0.00030 0.00035 -0.00006 -0.00011 -0.00415 -0.00399 -0.00401 0.00121 0.00099 0.00111 0.00139 0.00142 0.00155 -0.00049 -0.00019 -0.00034 -0.00123 -0.00093 -0.00108 -0.00059 -0.00076 -0.00102 0.00012 -0.00005 -0.00030 0.00069 0.00084 0.00064 0.00005 0.00019 -0.00001 0.00056 0.00032 0.00045 0.00014 -0.00010 0.00003 0.00047 0.00024 0.00037 0.00107 0.00091 0.00106 0.00152 0.00136 0.00151 0.00117 0.00100 0.00116 0.00092 0.00107 0.00106 0.00086 0.00101 0.00100 0.00116 0.00131 0.00130 0.00005 0.00020 0.00042 -0.00007 0.00007 0.00029 0.00007 0.00022 0.00044 0.00011 0.00014 0.00009 0.00034 0.00036 0.00031 0.00011 0.00013 0.00008 -0.00171 -0.00183 -0.00185 -0.00181 -0.00194 -0.00196 -0.00150 -0.00163 -0.00165 0.00008 0.00000 0.00020 0.00003 -0.00002 0.00002 0.00001 0.00005 0.00001 -0.00014 0.00002 -0.00007 -0.00009 -0.00020 0.00003 -0.00002 0.00007 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00006 -0.00002 0.00007 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00016 0.00005 0.00017 0.00016 0.00013 0.00025 0.00025 0.00004 -0.00006 -0.00002 -0.00022 0.00000 -0.00001 -0.00011 0.00014 -0.00004 0.00014 -0.00008 -0.00034 0.00004 0.00002 0.00006 0.00015 0.00010 -0.00041 0.00033 0.00006 -0.00001 0.00006 0.00000 0.00004 0.00012 -0.00023 0.00012 -0.00001 -0.00005 0.00012 0.00033 -0.00014 0.00000 -0.00013 -0.00017 -0.00004 0.00011 -0.00002 -0.00012 0.00015 -0.00009 0.00014 0.00002 -0.00015 -0.00003 0.00005 -0.00001 0.00006 0.00004 0.00002 -0.00010 0.00001 -0.00005 -0.00111 -0.00109 -0.00130 0.00050 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0.00170 0.00135 0.00117 0.00169 0.00134 -0.00115 -0.00122 -0.00122 -0.00088 -0.00095 -0.00095 -0.00083 -0.00090 -0.00090 2.77408 1.87055 2.78577 1.87259 2.78144 1.87241 2.83053 2.83926 2.82508 2.94079 2.92561 2.10632 2.94327 2.92483 2.09815 2.93803 2.93067 2.09122 2.08199 2.10234 2.08141 2.09622 2.08551 2.09737 2.08019 2.09069 2.09154 2.08729 2.08628 2.08775 2.08814 2.09037 2.08888 1.90829 1.90115 1.90098 2.03482 2.05604 1.98533 1.95703 1.93153 1.94519 1.89737 1.84530 1.88385 1.93624 2.03547 1.85269 1.94611 1.83721 1.83975 1.92379 2.01591 1.86396 1.94495 1.82320 1.87935 1.95349 1.80134 1.93806 1.94413 1.91676 1.90731 1.95691 1.81471 1.94600 1.95017 1.90024 1.89434 1.95443 1.80634 1.94933 1.95336 1.89614 1.90327 1.95229 1.92540 1.93401 1.88194 1.85372 1.91443 1.89272 1.96939 1.94367 1.87221 1.89635 1.88703 1.91956 1.94497 1.94055 1.87735 1.89673 1.88275 -1.21234 2.97838 0.93667 -1.16435 3.00920 0.97148 -1.15498 3.02123 0.97617 2.97530 -1.18609 0.91046 0.52085 2.64264 -1.54399 1.73353 -0.51991 -2.56267 -2.06795 1.96180 -0.08096 -2.68541 1.37432 -0.71483 1.12460 -1.09886 3.09518 3.13568 -1.14081 0.97467 0.99442 3.00111 -1.16659 -1.02439 0.98230 3.09779 0.98400 -1.11070 3.04890 3.14058 1.04587 -1.07771 -1.14886 3.03962 0.91604 2.93679 -1.31696 0.77516 -1.04614 0.98330 3.07542 0.94008 2.96951 -1.22155 3.13988 1.06840 -1.05756 0.89118 -1.18030 2.97693 -1.09345 3.11826 0.99230 2.96483 -1.29897 0.80357 -1.05616 0.96322 3.06576 0.96822 2.98760 -1.19305 3.10212 1.02180 -1.07934 0.88932 -1.19101 2.99104 -1.10036 3.10250 1.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000027 0.006755 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.572384e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 8 32 9 33 10 34 5 6 7 8 11 14 9 12 15 10 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4679 0.9899 1.4741 0.9909 1.4719 0.9908 1.4978 1.5026 1.495 1.5561 1.5482 1.1147 1.5575 1.5479 1.1103 1.5547 1.5507 1.1066 1.1018 1.1125 1.1015 1.1093 1.1036 1.1099 1.1007 1.1063 1.1069 1.1046 1.104 1.1048 1.105 1.1062 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 9 10 5 5 6 4 4 4 8 8 11 4 4 4 9 9 12 4 4 4 10 10 13 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 5 5 5 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 32 33 34 6 7 7 8 11 14 11 14 14 9 12 15 12 15 15 10 13 16 13 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 109.3267 108.9233 108.9127 116.5761 117.7818 113.7248 112.1004 110.654 111.459 108.7138 105.7527 107.9474 110.9331 116.644 106.1477 111.4952 105.2771 105.3945 110.2375 115.4824 106.7956 111.4552 104.4592 107.6729 111.9561 103.1976 111.0352 111.3931 109.8116 109.2778 112.1168 103.9677 111.5171 111.721 108.8787 108.5441 111.9648 103.4781 111.7034 111.923 108.6428 109.0626 111.8588 110.3035 110.8243 107.8313 106.196 109.698 108.4106 112.8639 111.3753 107.2791 108.6452 108.1129 110.0018 111.4411 111.1665 107.5501 108.6772 107.8825 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 32 32 32 33 33 33 34 34 34 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 12 12 12 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 13 13 13 16 16 16 4 4 4 10 10 10 16 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 5 17 18 6 19 20 7 21 22 8 11 14 8 11 14 9 12 15 9 12 15 10 13 16 10 13 16 1 17 18 1 17 18 1 17 18 23 24 25 23 24 25 23 24 25 2 19 20 2 19 20 2 19 20 26 27 28 26 27 28 26 27 28 3 21 22 3 21 22 3 21 22 29 30 31 29 30 31 29 30 -69.1601 170.9394 53.971 -66.8102 172.3434 55.5781 -66.2959 172.9971 55.8118 170.5602 -67.8969 52.2362 30.023 151.5659 -88.301 99.3504 -29.7623 -146.793 -118.5451 112.3423 -4.6884 -153.9466 78.6402 -41.0385 64.435 -62.9782 177.3431 179.6038 -65.4156 55.7836 56.9542 171.9348 -66.8659 -58.7417 56.2389 177.4382 56.3255 -63.6887 174.6274 179.8441 59.8299 -61.854 -65.8867 174.099 52.4152 168.2234 -75.5222 44.3478 -59.9662 56.2883 176.1582 53.82 170.0744 -70.0556 179.9325 61.2405 -60.5871 51.0895 -67.6025 170.5699 -62.6235 178.6845 56.8569 169.8078 -74.5198 45.9666 -60.5812 55.0912 175.5776 55.4075 171.0799 -68.4336 177.8048 58.6148 -61.7715 51.0046 -68.1854 171.4283 -62.9987 177.8113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:34OOONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.444289 0.000000 6.275766 6.349291 0.000000 3.686995 3.688240 3.688396 0.000000 2.413844 4.188298 4.813725 1.461924 0.000000 4.813952 2.413884 4.168988 1.462554 2.402620 0.000000 4.095708 4.811817 2.413819 1.462743 2.402583 2.402657 0.000000 1.422396 5.652548 4.974034 2.438987 1.529054 3.748291 2.791760 0.000000 5.139260 1.422341 5.584582 2.440702 2.884927 1.529122 3.747530 4.288378 0.000000 5.550388 5.025579 1.422217 2.440947 3.749002 2.857939 1.529095 4.180866 4.202418 0.000000 2.921743 3.729751 6.111977 2.451440 1.528988 2.866066 3.756851 2.532536 2.469622 4.889171 0.000000 5.057431 2.924284 4.540237 2.451871 2.866228 1.528922 2.892209 4.236083 2.531984 3.535072 3.488560 0.000000 4.346867 5.161642 2.924239 2.452017 2.866142 2.892264 1.528990 3.378216 4.316603 2.531935 4.281282 2.508607 0.000000 2.527801 4.419157 5.122964 2.182983 1.091232 2.740845 2.780236 2.089514 3.326213 4.204447 2.085894 2.579088 2.622648 0.000000 5.759570 2.555196 3.813233 2.142049 3.378648 1.093588 2.689882 4.575989 2.085031 2.509415 3.856180 2.142574 3.301071 3.770965 0.000000 3.758648 5.745790 2.559502 2.131916 2.704328 3.371344 1.093749 2.450340 4.562421 2.080395 4.100601 3.908325 2.158024 3.174503 3.684805 0.000000 1.976763 6.263881 4.410006 2.769456 2.206864 4.109850 2.519166 1.090451 4.956269 3.906081 3.502240 4.418750 2.918102 2.481692 4.824085 1.916410 0.000000 2.059374 5.908946 5.135717 2.730104 2.195195 4.108070 3.166539 1.096173 4.491230 4.303129 2.829117 4.910425 4.118336 3.033854 4.801512 2.669781 1.774707 0.000000 4.840383 1.808608 6.361684 2.944464 2.847759 2.251639 4.301869 4.270712 1.068857 5.020409 2.027143 2.796063 4.674026 3.102776 3.037206 5.045393 5.048981 4.582293 0.000000 5.383532 2.032072 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.87935 0.06305 0.07672 0.04895 1.17431 0.81400 0.73714 0.53061 0.81948 0.91986 0.87894 0.04506 0.11371 0.05758 1.17434 0.81410 0.74329 0.63310 0.86964 0.82759 0.92185 0.17877 0.09315 0.21021 1.17437 0.81392 0.75033 0.62368 0.94214 0.73305 0.94297 0.12744 0.06997 0.23876 1.17434 0.81410 0.74347 0.62883 0.73510 0.93482 0.94719 0.05554 0.17818 0.22217 1.17421 0.81412 0.72238 0.71715 0.87756 0.92973 0.92110 0.15514 0.26603 0.26306 1.17415 0.81420 0.72066 0.68931 0.93691 0.93504 0.87298 0.23612 0.28392 0.13024 1.17419 0.81419 0.72395 0.68196 0.92831 0.93000 0.87489 0.22657 0.27113 0.11918 0.52433 0.27387 0.52609 0.26443 0.52765 0.24669 0.52618 0.23605 0.52075 0.27391 0.53130 0.21370 0.52364 0.26284 0.52508 0.25367 0.52159 0.25954 0.51721 0.24742 0.51466 0.22065 0.51841 0.27115 0.51187 0.20264 0.51911 0.23572 0.51872 0.25806 0.51605 0.25117 0.51544 0.24518 0.51756 0.23676 0.49904 0.15909 0.50474 0.17861 0.50102 0.16657 -0.0313 -0.9516 -2.3991 2.5811 -91.0613 -85.4242 -80.8880 -2.0474 -0.8093 3.9076 -5.2702 0.3670 4.9031 -2.0474 -0.8093 3.9076 29.1920 26.1719 -8.9893 -22.9687 -58.3522 -17.7248 -1.9719 0.6893 -38.0176 0.9350 -1843.3676 -1516.0492 -414.1724 31.4512 40.0158 -81.1940 33.7910 15.4501 -10.4990 -547.0003 -329.7447 -309.6013 32.5200 -46.3051 3.0520 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:34OOONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.253365 0.000000 6.408387 5.919580 0.000000 3.831308 3.821776 3.804834 0.000000 2.506897 4.789128 4.989971 1.497796 0.000000 5.052587 2.515424 4.444463 1.502649 2.552485 0.000000 4.310641 4.727012 2.509037 1.495006 2.562393 2.510121 0.000000 1.467914 6.198936 4.976209 2.533536 1.556145 3.911590 2.873131 0.000000 5.887253 1.474055 5.088905 2.521121 3.462978 1.557491 3.601529 4.807316 0.000000 5.658981 4.553982 1.471868 2.502016 3.849019 3.040412 1.554688 4.191403 3.631440 0.000000 2.931776 4.709807 6.088296 2.505204 1.548171 3.133203 3.837902 2.522767 3.393578 4.826047 0.000000 5.250326 3.025046 5.737814 2.596171 2.951262 1.547907 3.613529 4.423887 2.566822 4.433220 3.429112 0.000000 4.865332 5.382048 3.025360 2.575769 3.341584 3.123644 1.550711 3.622053 4.524398 2.566208 4.809126 3.714619 0.000000 2.699130 5.070820 5.591348 2.169681 1.114693 2.796425 3.084954 2.146154 3.940664 4.500346 2.168622 2.606511 3.358778 0.000000 5.807246 2.658800 3.889394 2.102056 3.388253 1.110270 2.433797 4.553631 2.137696 2.613440 4.184078 2.131001 2.749735 3.570286 0.000000 3.763177 5.652784 2.649984 2.101376 2.659937 3.432167 1.106629 2.339045 4.400115 2.121521 3.916595 4.477283 2.161310 3.312639 3.514895 0.000000 2.026614 6.649390 4.634155 2.855148 2.210491 4.207967 2.681831 1.101769 5.336356 4.093941 3.493852 4.672199 3.033883 2.467926 4.627737 2.053552 0.000000 2.136556 6.317436 4.651218 2.760700 2.198375 4.225597 2.955248 1.112530 4.864599 3.949551 2.818551 5.041753 4.036927 3.080428 4.821801 2.209062 1.805818 0.000000 5.659987 2.042029 5.954645 2.925525 3.414126 2.215583 4.249866 4.794542 1.101471 4.487051 2.867710 2.810358 5.231859 3.888927 3.074147 4.894968 5.501770 4.870641 0.000000 6.033567 2.145397 4.515929 2.642554 3.748825 2.185005 3.454569 4.842977 1.109255 3.116724 3.712407 3.515781 4.622956 4.458707 2.522162 4.132195 5.374995 4.653736 1.794671 0.000000 6.440356 3.977802 2.035072 2.901511 4.371351 2.871420 2.217245 4.992896 3.386289 1.103600 5.292414 4.191859 2.803711 4.874333 2.112682 3.065174 4.896817 4.883036 4.398842 2.990385 0.000000 5.668218 4.408775 2.146279 2.628953 3.898019 3.224219 2.179941 4.237911 3.373851 1.109901 4.558437 4.743357 3.514199 4.747340 3.065686 2.490689 4.393513 3.767971 4.109724 2.589165 1.802751 0.000000 3.952177 3.932115 6.457744 2.757151 2.208492 2.813796 4.236250 3.502230 2.799898 5.076825 1.100743 2.901381 5.130484 2.565125 3.923097 4.565390 4.372088 3.823524 2.068796 3.361321 5.327637 4.809599 0.000000 3.272056 4.898473 5.931831 2.793773 2.193056 3.569082 3.986102 2.761013 3.506609 4.716783 1.106344 4.220965 5.215049 3.093268 4.548080 3.919904 3.808487 2.600001 2.980705 3.509226 5.288690 4.216006 1.783661 0.000000 2.599323 5.654072 7.016630 3.467343 2.200075 4.098741 4.705948 2.786076 4.419731 5.823164 1.106851 4.098988 5.526032 2.465448 5.151595 4.659097 3.761303 3.226372 3.788680 4.800746 6.327493 5.594073 1.765337 1.809592 0.000000 6.335070 2.588736 6.314806 3.510810 4.015845 2.167075 4.449378 5.508953 2.716429 5.013144 4.316327 1.104616 4.485026 3.698041 2.452596 5.402440 5.757798 6.072489 3.006500 3.755394 4.550853 5.307712 3.596826 5.041347 4.985872 0.000000 4.825078 3.510267 6.478632 2.924067 2.757447 2.223210 4.178262 4.260839 2.915722 5.135876 2.842917 1.103963 4.431044 2.324150 3.085098 4.863061 4.690917 4.936316 2.725690 3.889552 5.052264 5.297595 2.203077 3.769154 3.312009 1.778575 0.000000 5.182476 3.978527 5.704803 2.897027 3.134847 2.205257 3.567282 4.400627 3.529420 4.575700 3.972877 1.104788 3.222339 2.506655 2.457943 4.400805 4.404281 5.165502 3.865270 4.363743 4.362389 5.102600 3.671864 4.841887 4.517018 1.794729 1.788195 0.000000 5.557280 6.200369 2.618480 3.509230 4.305745 4.098840 2.190430 4.319505 5.396741 2.741844 5.778729 4.776080 1.105009 4.388073 3.568790 2.514827 3.580032 4.589849 6.176601 5.347569 3.011431 3.783944 6.162443 6.079120 6.493113 5.474380 5.530291 4.258403 0.000000 5.613996 4.836290 3.512109 2.860989 3.775829 2.834388 2.209654 4.410869 4.250267 2.901017 5.122637 3.220824 1.106224 3.641318 2.211333 3.096871 3.952707 4.884859 5.045969 4.510645 2.703616 3.867819 5.214131 5.621599 5.881861 3.785605 4.120839 2.673488 1.783808 0.000000 4.257017 5.968438 3.982215 2.879549 3.129082 3.550103 2.205555 3.245499 5.045759 3.528301 4.664454 3.787691 1.105390 2.877243 3.435804 2.495764 2.504975 3.909741 5.581780 5.278438 3.858231 4.360266 5.079032 5.219274 5.185992 4.674819 4.312942 3.107652 1.795898 1.787901 0.000000 0.989885 7.249414 6.908369 4.123669 2.765534 5.272103 4.824120 2.023966 5.868761 6.055158 2.635113 5.493639 5.574423 3.108238 6.140814 4.314954 2.862273 2.372157 5.477740 5.995093 6.829826 5.894704 3.666434 2.820888 2.102833 6.531371 4.931548 5.603487 6.317078 6.264752 5.065427 0.000000 7.709984 0.990920 5.482408 4.039314 5.214538 2.751068 4.648914 6.538716 2.025378 4.239511 5.369425 3.414729 5.189716 5.500206 2.477700 5.639307 6.859009 6.623731 2.873345 2.387451 3.475367 4.210661 4.706944 5.527046 6.364625 2.949912 4.124851 4.193534 5.881079 4.560248 5.911957 7.799949 0.000000 6.076848 6.556056 0.990828 4.029773 5.010144 4.939333 2.740306 4.706785 5.567996 2.023247 6.080575 6.242043 3.412100 5.696023 4.562116 2.462029 4.356045 4.237322 6.317724 4.934884 2.868931 2.389767 6.598808 5.825835 6.939273 6.928607 6.864999 6.208013 2.982102 4.123853 4.194892 6.567330 6.219176 0.000000 0.6977121 0.5936942 0.3881836 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= 168 168 168 168 169 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 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= 7260 NPrTT= 35847 LenC2= 6893 LenP2D= 23110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.74D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -634.638564297532 -634.715704531470 -0.077140233938 -634.981655710960 -0.265951179490 -634.986288825203 -0.004633114243 -634.990473555937 -0.004184730734 -634.990610685916 -0.000137129979 -634.990623819139 -0.000013133222 -634.990624696768 -0.000000877629 -634.990667373573 -0.000042676806 -634.990667756017 -0.000000382443 -634.990667747257 0.000000008760 -634.990667769073 -0.000000021817 -634.990667769736 -0.000000000663 -634.990667769783 -0.000000000048 -634.990667769767 0.000000000016 -634.990667770 15 6.334913152716e+02 -3.396832776943e+03 1.172126089999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23234299e-02 -3.74381249e-01 -9.43861970e-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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012889375 -0.024001141 0.017631437 0.002818556 0.048389124 0.009447499 -0.029860275 0.006372439 0.012248839 -0.003572838 -0.008001984 -0.018871993 0.011614725 -0.003746725 -0.023970675 0.020298376 -0.014155006 0.011299360 0.002497654 0.024178984 0.003930299 -0.005742236 -0.001776551 -0.005943595 0.008119670 0.026727394 0.002663495 0.003799906 0.004195257 -0.003115112 0.024796180 -0.058054013 -0.004847393 0.028378738 0.059656966 0.020340310 -0.065324565 -0.040573973 0.014179958 -0.005881128 0.001408699 0.014125329 -0.008082175 0.001055586 -0.005664488 0.005298762 -0.007551347 -0.003871100 -0.008313075 0.004667562 0.002422649 -0.004515785 0.007037390 -0.010584669 0.000937840 -0.021150586 -0.001264746 -0.003022770 -0.012675608 -0.008460116 0.002455920 0.004969524 0.003717286 0.011109830 0.000420555 -0.009533175 -0.000163128 0.010260937 -0.004499039 -0.003206559 0.012394651 0.003851830 -0.000084351 -0.016672070 0.001861312 0.009494605 0.009565529 -0.003949655 -0.006332167 -0.009559326 -0.003616678 -0.004733829 -0.007707651 0.002772371 -0.009016935 -0.006297894 0.001847886 0.006929969 0.004402100 0.000334394 0.009857665 0.006362788 -0.003030398 0.014292879 -0.006054669 -0.003546553 -0.009471391 0.020722135 -0.003770684 -0.008267443 -0.014809079 -0.004134187 0.065324565 0.016266707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.100996041622 -635.101020731717 -0.000024690095 -635.101020335769 0.000000395948 -635.101021084732 -0.000000748963 -635.101021096896 -0.000000012164 -635.101021100412 -0.000000003516 -635.101021100506 -0.000000000095 -635.101021100478 0.000000000029 -635.101021100 8 6.319532121576e+02 -3.315960626641e+03 1.132535513412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765372 -18.764967 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3.075114 4.122896 4.667820 4.755813 4.699471 57.412872 57.407970 57.409363 57.392965 57.385555 57.397658 57.381488 57.384561 57.390437 80.069370 105.850902 105.850271 105.848889 6.319532121576D+02 PT3593.500S Tue May 9 19:40:24 2017 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.426693 -0.421888 -0.412407 -0.098487 0.043739 -0.060672 -0.090679 -0.466032 -0.416631 -0.433726 -0.840471 -0.793524 -0.744379 0.201799 0.209489 0.225659 0.237771 0.205337 0.254996 0.213518 0.221249 0.218871 0.235369 0.264690 0.210447 0.285492 0.245171 0.223220 0.232781 0.239383 0.245684 0.341869 0.316650 0.332403 0.00000 -9.94583 -9.93807 -9.93720 -9.93572 -9.93472 -9.89166 -9.88424 -9.88419 -0.93226 -0.93101 -0.92522 -0.83957 -0.71408 -0.70891 -0.65105 -0.62717 -0.61970 -0.61253 -0.55253 -0.54775 -0.49304 -0.46711 -0.45615 -0.45021 -0.43651 -0.42436 -0.41142 -0.39658 -0.39557 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1.65940 1.66525 1.69225 22.44819 22.51245 22.51884 22.60378 22.61328 22.61444 22.64876 22.66454 22.67254 31.56312 41.48210 41.49036 41.49801 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76537 -18.76497 -18.76007 -13.99416 -9.94944 -9.94583 -9.93807 -9.93720 -9.93572 -9.93472 -9.89166 -9.88424 -9.88419 -0.93226 -0.93101 -0.92522 -0.83957 -0.71408 -0.70891 -0.65105 -0.62717 -0.61970 -0.61253 -0.55253 -0.54775 -0.49304 -0.46711 -0.45615 -0.45021 -0.43651 -0.42436 -0.41142 -0.39658 -0.39557 -0.37348 -0.37216 -0.36447 -0.34958 -0.34681 -0.33782 -0.32903 -0.32159 -0.31769 -0.31457 -0.30398 -0.30072 -0.28053 -0.27665 -0.27130 -0.22807 -0.22471 -0.21970 -0.16475 0.02638 0.02965 0.03460 0.06745 0.07330 0.08366 0.08906 0.09585 0.10593 0.10827 0.12148 0.12486 0.13060 0.13257 0.13843 0.14043 0.15289 0.15641 0.16352 0.16792 0.17084 0.18269 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13237 0.85946 0.94805 0.90699 1.05253 1.15507 1.22553 0.27681 0.42981 0.44971 1.13237 0.85948 0.94744 0.90917 1.09451 1.00626 1.33050 0.33096 0.29092 0.53311 1.13237 0.85947 0.94809 0.90791 1.04411 1.10448 1.28253 0.35206 0.32110 0.48010 1.15930 0.83102 0.81090 0.78334 0.90184 0.88926 1.23415 0.07425 0.06636 0.41608 1.17440 0.81414 0.73388 0.53727 0.83777 0.81519 0.92308 0.03114 -0.01565 0.14830 1.17441 0.81409 0.73464 0.54882 0.91234 0.79830 0.86461 0.09446 0.06368 0.03734 1.17441 0.81408 0.73447 0.55645 0.78048 0.91323 0.88084 0.03997 0.14750 0.08070 1.17442 0.81412 0.73840 0.65601 0.84771 0.78993 0.93999 0.13439 0.08976 0.22052 1.17448 0.81410 0.74699 0.62081 0.96026 0.70104 0.90372 0.23280 0.05366 0.14128 1.17445 0.81412 0.74287 0.63021 0.72621 0.91736 0.92733 0.05897 0.17019 0.19221 1.17426 0.81426 0.72455 0.70149 0.87850 0.92209 0.90723 0.15103 0.25427 0.20633 1.17422 0.81427 0.72237 0.71087 0.90673 0.93493 0.87277 0.20185 0.23334 0.15568 1.17424 0.81433 0.72444 0.68509 0.92048 0.91493 0.87424 0.20600 0.22748 0.14398 0.51590 0.26118 0.51996 0.29665 0.52174 0.26405 0.51905 0.24619 0.51370 0.29652 0.51920 0.26533 0.51455 0.28120 0.51843 0.27949 0.51331 0.27936 0.51463 0.25225 0.50825 0.27440 0.51039 0.28639 0.50607 0.24742 0.51279 0.26804 0.51107 0.26479 0.50594 0.25215 0.51137 0.27780 0.51130 0.27112 0.48997 0.17204 0.49152 0.17777 0.49094 0.17715 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.436313 -0.434707 -0.432227 -0.166507 0.000487 -0.042684 -0.122139 -0.405244 -0.349129 -0.353944 -0.734013 -0.727022 -0.685197 0.222924 0.183399 0.214209 0.234753 0.189779 0.215467 0.204255 0.202080 0.207326 0.233119 0.217343 0.203217 0.246509 0.219166 0.224147 0.241914 0.210830 0.217580 0.337991 0.330712 0.331919 0.00000 6.76894387e-03 -3.05158937e-01 -4.53193101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0172 -0.7756 -1.1519 1.3888 -89.5071 -93.0411 -81.0789 -3.7258 -1.4818 8.1472 -1.6314 -5.1654 6.7968 -3.7258 -1.4818 8.1472 47.6434 35.0427 -13.2498 -36.3288 -50.1332 -1.8029 -5.7505 -4.8544 -20.6352 0.3514 -1719.0047 -2042.7553 -522.3390 58.3219 -111.8822 -114.1581 107.0895 -76.1469 30.2474 -569.3000 -346.6962 -393.3053 64.2292 -49.2060 27.1009 0 -635.1010211 8.948E-9 3.838E-5 -1.2128904,-3.8403612,5.0532516,-2.7700236,-1.1016995,6.0572372 C01 [X(C9H21N1O3)] 0.0067689 -0.3051589 -0.4531931 @ 0.000086831 0.000048065 0.000045269 -0.000008573 0.000096920 -0.000022901 0.000019070 0.000000966 -0.000053268 0.000057470 0.000136027 -0.000028704 0.000025077 -0.000017357 0.000057563 0.000062809 0.000006500 0.000047345 -0.000056239 -0.000056722 0.000008432 -0.000044228 -0.000074390 -0.000001067 0.000010050 -0.000140138 0.000032597 -0.000037016 -0.000024003 0.000060998 0.000006719 -0.000071980 0.000029584 -0.000089046 0.000081765 -0.000049021 -0.000045348 0.000032436 0.000039196 0.000006196 -0.000002009 -0.000032896 -0.000001519 0.000003178 -0.000011822 0.000002652 0.000022570 -0.000014292 0.000025771 -0.000008858 -0.000008438 0.000002101 0.000013549 0.000010468 -0.000026971 0.000010121 -0.000036460 -0.000001907 0.000014607 -0.000014252 0.000048144 0.000008830 -0.000014084 -0.000023115 0.000003101 0.000006569 -0.000004627 0.000018225 -0.000015090 0.000026456 -0.000004509 -0.000005209 -0.000042818 0.000004225 -0.000019310 0.000028430 -0.000043005 0.000003054 0.000019936 -0.000006071 -0.000029128 -0.000017274 0.000001757 -0.000016924 0.000020699 -0.000010298 -0.000009270 0.000013313 -0.000022402 -0.000006142 -0.000003864 0.000021453 0.000027292 -0.000037762 -0.000037885 -0.000006825 -0.000004247 0.000012193 0.000000381 -0.000017169 -0.000016861 0.000026356 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:34OOONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000040758 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:34OOONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21370.inp" -scrdir="/scratch/" chk=000040758-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 000040758 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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| 0.000318 0.000079 0.023715 0.006938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.414450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.3708399393 172 396 172 53 53 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:34OOONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.253365 0.000000 6.408388 5.919581 0.000000 3.831308 3.821777 3.804835 0.000000 2.506898 4.789128 4.989971 1.497796 0.000000 5.052587 2.515424 4.444463 1.502650 2.552484 0.000000 4.310641 4.727013 2.509038 1.495005 2.562392 2.510122 0.000000 1.467915 6.198937 4.976209 2.533536 1.556145 3.911590 2.873131 0.000000 5.887254 1.474055 5.088905 2.521121 3.462977 1.557490 3.601528 4.807316 0.000000 5.658982 4.553981 1.471868 2.502015 3.849019 3.040412 1.554689 4.191403 3.631439 0.000000 2.931777 4.709808 6.088297 2.505205 1.548171 3.133203 3.837901 2.522767 3.393579 4.826047 0.000000 5.250327 3.025046 5.737815 2.596172 2.951262 1.547907 3.613529 4.423887 2.566822 4.433220 3.429113 0.000000 4.865332 5.382049 3.025360 2.575769 3.341584 3.123644 1.550711 3.622052 4.524398 2.566208 4.809126 3.714619 0.000000 2.699131 5.070820 5.591349 2.169681 1.114693 2.796425 3.084953 2.146154 3.940664 4.500346 2.168622 2.606511 3.358778 0.000000 5.807247 2.658800 3.889395 2.102056 3.388253 1.110270 2.433797 4.553632 2.137696 2.613440 4.184079 2.131000 2.749735 3.570286 0.000000 3.763178 5.652785 2.649984 2.101376 2.659937 3.432168 1.106629 2.339045 4.400115 2.121521 3.916595 4.477283 2.161309 3.312639 3.514896 0.000000 2.026614 6.649390 4.634156 2.855148 2.210490 4.207967 2.681830 1.101769 5.336356 4.093942 3.493852 4.672199 3.033883 2.467925 4.627737 2.053552 0.000000 2.136556 6.317437 4.651219 2.760701 2.198375 4.225598 2.955247 1.112530 4.864599 3.949551 2.818552 5.041753 4.036927 3.080428 4.821802 2.209063 1.805818 0.000000 5.659988 2.042030 5.954645 2.925526 3.414126 2.215583 4.249866 4.794542 1.101472 4.487051 2.867710 2.810359 5.231859 3.888927 3.074147 4.894969 5.501769 4.870641 0.000000 6.033568 2.145397 4.515929 2.642554 3.748825 2.185005 3.454569 4.842977 1.109255 3.116724 3.712408 3.515781 4.622957 4.458707 2.522162 4.132196 5.374995 4.653737 1.794671 0.000000 6.440357 3.977801 2.035072 2.901511 4.371350 2.871420 2.217246 4.992896 3.386288 1.103600 5.292414 4.191858 2.803711 4.874332 2.112682 3.065175 4.896817 4.883037 4.398842 2.990385 0.000000 5.668219 4.408776 2.146279 2.628953 3.898018 3.224219 2.179941 4.237911 3.373851 1.109901 4.558437 4.743357 3.514199 4.747340 3.065686 2.490689 4.393514 3.767971 4.109724 2.589165 1.802752 0.000000 3.952178 3.932116 6.457745 2.757152 2.208492 2.813796 4.236250 3.502230 2.799898 5.076825 1.100743 2.901382 5.130484 2.565126 3.923097 4.565391 4.372088 3.823524 2.068795 3.361320 5.327637 4.809599 0.000000 3.272056 4.898473 5.931832 2.793774 2.193056 3.569083 3.986101 2.761013 3.506609 4.716782 1.106344 4.220965 5.215048 3.093268 4.548080 3.919905 3.808487 2.600001 2.980705 3.509226 5.288690 4.216006 1.783662 0.000000 2.599323 5.654073 7.016631 3.467344 2.200076 4.098742 4.705948 2.786076 4.419731 5.823164 1.106851 4.098989 5.526032 2.465448 5.151595 4.659097 3.761303 3.226372 3.788679 4.800746 6.327493 5.594073 1.765337 1.809592 0.000000 6.335070 2.588736 6.314806 3.510810 4.015844 2.167075 4.449378 5.508953 2.716429 5.013144 4.316327 1.104615 4.485026 3.698041 2.452596 5.402441 5.757798 6.072489 3.006501 3.755394 4.550853 5.307712 3.596826 5.041347 4.985872 0.000000 4.825078 3.510267 6.478633 2.924067 2.757448 2.223210 4.178262 4.260839 2.915722 5.135876 2.842917 1.103963 4.431044 2.324150 3.085098 4.863062 4.690917 4.936317 2.725690 3.889552 5.052263 5.297596 2.203078 3.769155 3.312010 1.778575 0.000000 5.182476 3.978527 5.704803 2.897027 3.134846 2.205256 3.567282 4.400626 3.529420 4.575699 3.972877 1.104788 3.222339 2.506654 2.457942 4.400805 4.404281 5.165502 3.865269 4.363743 4.362389 5.102599 3.671864 4.841887 4.517017 1.794729 1.788195 0.000000 5.557280 6.200369 2.618480 3.509230 4.305744 4.098840 2.190430 4.319505 5.396741 2.741844 5.778729 4.776080 1.105009 4.388072 3.568791 2.514827 3.580032 4.589849 6.176601 5.347569 3.011430 3.783944 6.162443 6.079120 6.493113 5.474380 5.530291 4.258403 0.000000 5.613997 4.836289 3.512109 2.860989 3.775829 2.834388 2.209654 4.410869 4.250266 2.901017 5.122637 3.220824 1.106225 3.641318 2.211333 3.096871 3.952707 4.884859 5.045969 4.510645 2.703615 3.867819 5.214131 5.621599 5.881861 3.785605 4.120839 2.673488 1.783808 0.000000 4.257017 5.968439 3.982216 2.879549 3.129082 3.550104 2.205556 3.245498 5.045759 3.528301 4.664454 3.787691 1.105391 2.877243 3.435804 2.495763 2.504975 3.909741 5.581780 5.278438 3.858231 4.360266 5.079032 5.219274 5.185992 4.674819 4.312942 3.107652 1.795898 1.787901 0.000000 0.989885 7.249415 6.908369 4.123669 2.765535 5.272103 4.824120 2.023967 5.868761 6.055158 2.635113 5.493639 5.574422 3.108238 6.140814 4.314954 2.862273 2.372157 5.477739 5.995093 6.829826 5.894704 3.666435 2.820887 2.102833 6.531371 4.931548 5.603486 6.317078 6.264752 5.065427 0.000000 7.709984 0.990919 5.482408 4.039314 5.214537 2.751068 4.648914 6.538716 2.025378 4.239510 5.369425 3.414729 5.189716 5.500206 2.477700 5.639307 6.859008 6.623731 2.873346 2.387451 3.475366 4.210661 4.706943 5.527046 6.364625 2.949912 4.124850 4.193533 5.881079 4.560248 5.911957 7.799949 0.000000 6.076848 6.556057 0.990828 4.029772 5.010143 4.939334 2.740306 4.706785 5.567996 2.023247 6.080575 6.242043 3.412099 5.696023 4.562117 2.462029 4.356045 4.237322 6.317724 4.934884 2.868932 2.389767 6.598808 5.825835 6.939274 6.928607 6.864999 6.208013 2.982102 4.123852 4.194892 6.567330 6.219176 0.000000 C9H21NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,9,10,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)/rA:34OOONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s6;s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6977121 0.5936942 0.3881835 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= 7260 NPrTT= 35847 LenC2= 6893 LenP2D= 23110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.74D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -634.782724179919 -634.855918779429 -0.073194599511 -635.082892197201 -0.226973417771 -635.096036992824 -0.013144795623 -635.100791780040 -0.004754787216 -635.100944909265 -0.000153129225 -635.100954579572 -0.000009670306 -635.100982696190 -0.000028116619 -635.100983177330 -0.000000481140 -635.100983212158 -0.000000034827 -635.100983277480 -0.000000065322 -635.100983278598 -0.000000001118 -635.100983278771 -0.000000000173 -635.100983278808 -0.000000000037 -635.100983278791 0.000000000017 -635.100983279 15 6.319534590538e+02 -3.315960822464e+03 1.132535540193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283501. 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= 14878 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= 6.31D-15 1.00D-09 XBig12= 1.07D+02 1.75D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.31D-15 1.00D-09 XBig12= 8.77D+00 3.35D-01. 102 vectors produced by pass 2 Test12= 6.31D-15 1.00D-09 XBig12= 1.59D-02 1.00D-02. 102 vectors produced by pass 3 Test12= 6.31D-15 1.00D-09 XBig12= 2.66D-06 1.41D-04. 42 vectors produced by pass 4 Test12= 6.31D-15 1.00D-09 XBig12= 1.30D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 6.31D-15 1.00D-09 XBig12= 7.13D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.141 1.450 124.374 2.818 2.040 100.731 192.013 2.808 190.578 4.814 2.418 162.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1863.700S Tue May 9 19:48:29 2017 -18.76537 -18.76496 -18.76007 -13.99416 -9.94944 -9.94583 -9.93807 -9.93719 -9.93572 -9.93472 -9.89166 -9.88422 -9.88419 -0.93226 -0.93101 -0.92522 -0.83958 -0.71408 -0.70892 -0.65105 -0.62717 -0.61970 -0.61253 -0.55253 -0.54775 -0.49304 -0.46710 -0.45615 -0.45021 -0.43651 -0.42436 -0.41142 -0.39658 -0.39557 -0.37348 -0.37216 -0.36446 -0.34958 -0.34681 -0.33782 -0.32903 -0.32159 -0.31769 -0.31457 -0.30398 -0.30072 -0.28053 -0.27665 -0.27130 -0.22806 -0.22470 -0.21969 -0.16475 0.02638 0.02966 0.03460 0.06745 0.07329 0.08368 0.08906 0.09585 0.10593 0.10827 0.12148 0.12486 0.13061 0.13257 0.13842 0.14043 0.15289 0.15641 0.16352 0.16792 0.17085 0.18269 0.18898 0.19508 0.19656 0.19970 0.20265 0.20995 0.21987 0.22963 0.24473 0.25390 0.26261 0.26767 0.28517 0.30245 0.31050 0.31650 0.33046 0.33790 0.34265 0.35108 0.36722 0.36999 0.37658 0.38257 0.38971 0.40877 0.41641 0.43267 0.43418 0.44711 0.45924 0.46495 0.47929 0.49813 0.54005 0.55770 0.58224 0.61282 0.65240 0.65853 0.66867 0.71680 0.74482 0.75953 0.78137 0.80136 0.82228 0.83942 0.84900 0.87577 0.88341 0.90113 0.93222 0.94421 0.96198 0.96503 0.97433 0.99025 1.01918 1.03042 1.04053 1.04727 1.08027 1.08675 1.09509 1.10543 1.13291 1.15064 1.15399 1.16772 1.19498 1.20558 1.21930 1.23313 1.25329 1.27395 1.29988 1.33547 1.37525 1.43367 1.57994 1.65939 1.66524 1.69225 22.44820 22.51244 22.51884 22.60378 22.61329 22.61444 22.64877 22.66454 22.67254 31.56312 41.48211 41.49037 41.49802 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.436316 -0.434722 -0.432222 -0.166503 0.000486 -0.042645 -0.121928 -0.405173 -0.349037 -0.354053 -0.734116 -0.727023 -0.685211 0.222927 0.183354 0.214166 0.234741 0.189783 0.215432 0.204244 0.202095 0.207312 0.233132 0.217357 0.203226 0.246517 0.219144 0.224147 0.241901 0.210807 0.217569 0.337985 0.330709 0.331914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.098331 -0.104013 -0.100308 -0.166503 0.223413 0.140709 0.092238 0.019351 0.070639 0.055354 -0.080401 -0.037214 -0.014934 0.00000 -2.70325485e-01 1.35487768e-01 -4.55083996e-01 1.25140687e+02 1.44966266e+00 1.24374169e+02 2.81834170e+00 2.03974715e+00 1.00730858e+02 -11.9151 -6.4724 -0.0005 0.0003 0.0004 11.2995 36.3036 66.8559 73.3626 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 35.6820 66.8394 73.3510 92.3038 95.0335 118.5023 148.9612 167.4259 191.5048 218.9442 232.1834 238.0079 256.3602 258.4958 291.3302 305.1641 306.1825 309.2913 314.6740 331.2247 363.3790 418.3634 443.0844 461.8762 495.8185 552.7143 596.8672 731.8147 838.7394 847.6554 879.7691 892.6201 895.7642 905.0309 950.7808 964.1420 976.6192 980.6846 994.3788 1033.0650 1067.8017 1070.2331 1086.7984 1098.6751 1109.2950 1138.3925 1147.6675 1160.4369 1199.9980 1207.7702 1225.6014 1290.2572 1297.7714 1301.5479 1316.7812 1326.2806 1333.4461 1343.6032 1358.6768 1361.9722 1367.3836 1373.8109 1378.0151 1383.3220 1384.7324 1393.6390 1459.5263 1463.1754 1465.7911 1472.1189 1472.6925 1478.6471 1480.2231 1485.4249 1498.6844 2909.6984 2946.9141 2965.4442 2971.3403 2976.0642 2978.0576 2981.6742 2988.7765 3009.0468 3065.8797 3067.6141 3072.5973 3080.3567 3082.0037 3084.9459 3087.0471 3093.4439 3107.7883 3554.4468 3556.9376 3570.1514 3.5435 3.3627 3.8917 2.6545 2.8900 3.1867 1.9663 3.1554 3.0134 1.0778 1.6788 1.3356 1.7320 2.0432 2.0547 1.8559 1.5069 3.4602 1.4716 2.3600 1.5498 2.4294 2.3127 2.6368 3.2811 3.3534 2.8999 2.7659 2.6183 2.4637 2.4860 1.3240 1.3262 1.2375 1.8306 3.0729 3.4955 3.5044 3.1104 1.7827 1.3910 1.4571 1.4552 3.1902 2.5903 2.3443 1.9914 2.2068 1.5912 1.7674 1.9635 1.2009 1.2249 1.2315 1.2981 1.2601 1.3700 1.3047 1.2511 1.2105 1.2182 1.2397 1.2288 1.2004 1.1927 1.2053 1.0634 1.0668 1.0646 1.0746 1.0621 1.0634 1.0538 1.0562 1.0456 1.0809 1.0681 1.0816 1.0617 1.0384 1.0400 1.0639 1.0365 1.0822 1.1000 1.0990 1.0996 1.0956 1.0997 1.0994 1.0992 1.0984 1.0945 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