Gaussian 09 GINC-KIMIK2027 CBGUSER 000295649 EM64L-G09RevD.01 27-Apr-2018 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 200.1518999999999 0 1 AuxInfo=1/0/N:12,9,14,15,10,11,13,5,8,6,7,4,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:32O1NNCCC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s2;s6;s7;s8;s8;s10;s11s14;s1s3s13;s4;s5;s5;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17206.inp" -scrdir="/scratch/" chk=000295649.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 000295649 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 16 14 14 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 1 15.9949146 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 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 2 2 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 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 (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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 4 7 9 16 31 32 5 8 17 6 18 19 7 10 11 12 13 20 21 22 14 23 15 24 25 26 27 16 28 15 29 30 1.264 1.4964 1.4094 1.4622 1.3916 1.0195 1.0181 1.5693 1.5298 1.1167 1.5236 1.1028 1.1072 1.4254 1.4006 1.413 1.5111 1.3709 1.1142 1.1044 1.1033 1.4231 1.0965 1.4184 1.0949 1.1056 1.0989 1.1082 1.4929 1.1013 1.4138 1.0951 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 16 16 31 2 2 2 5 5 8 4 4 4 6 6 18 5 5 7 2 2 6 4 4 12 2 2 2 20 20 21 6 6 14 7 7 15 8 8 8 25 25 26 8 8 16 10 10 15 11 11 14 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 31 32 32 5 8 17 8 17 17 6 18 19 18 19 19 7 10 10 6 11 11 12 13 13 20 21 22 21 22 22 14 23 23 15 24 24 25 26 27 26 27 27 16 28 28 15 29 29 14 30 30 3 13 13 108.9833 119.4665 122.0873 117.9102 122.7634 119.3245 103.1728 112.8035 109.0586 114.6684 108.4586 108.453 103.0043 111.2799 110.4738 114.0737 110.3931 107.6061 108.4123 131.0162 120.521 110.4506 128.6567 120.8919 116.9708 117.9427 125.0863 112.8135 110.1848 109.5148 108.1533 108.362 107.6612 119.2338 120.5686 120.1968 118.0529 121.58 120.3663 109.6468 111.1995 110.4571 110.9877 106.1824 108.2412 127.143 117.4257 115.4312 119.911 120.051 120.0372 121.3865 119.0552 119.5569 120.072 126.0273 113.9 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 4 4 9 9 4 4 4 7 7 7 31 31 32 32 2 2 2 8 8 8 17 17 17 2 2 5 5 17 17 4 4 18 18 19 19 5 5 10 10 5 5 7 7 2 2 6 6 4 4 4 13 13 13 4 4 12 12 6 6 23 23 7 7 24 24 8 8 28 28 10 10 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 16 16 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 5 8 17 5 8 17 6 11 6 11 20 21 22 20 21 22 1 13 1 13 6 18 19 6 18 19 6 18 19 12 13 12 13 12 13 7 10 7 10 7 10 2 11 2 11 14 23 14 23 15 24 15 24 25 26 27 25 26 27 16 28 16 28 15 29 15 29 14 30 14 30 1 3 1 3 11 30 11 30 23.5502 147.8408 -91.5935 170.6469 -65.0625 55.5031 -14.579 165.7555 -160.6456 19.6889 -78.0746 160.9442 42.7 64.6031 -56.3781 -174.6223 -0.1882 -179.8994 -179.684 0.6048 -23.0182 -145.6495 94.8845 -146.078 91.2907 -28.1753 92.5555 -30.0758 -149.5418 -53.2592 126.8586 64.4598 -115.4224 -174.1707 5.9472 15.5718 -167.0648 136.3116 -46.3249 -102.3877 74.9758 -1.3821 178.3136 -179.073 0.6227 -177.5298 2.7843 -0.4339 179.8802 179.0931 -1.2217 -0.5417 179.1435 48.9876 172.1068 -67.693 -131.1396 -8.0204 112.1798 178.6941 -1.1872 -1.1775 178.9411 0.1893 -179.4924 179.8764 0.1947 0.298 179.8552 -179.3912 0.166 1.6381 -178.671 -178.4785 1.2124 -0.1249 -179.6799 179.5568 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7473 LenP2D= 24845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.08D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00224 0.00327 0.00592 0.00846 0.01151 0.01267 0.01419 0.01572 0.01725 0.01757 0.01792 0.01810 0.01835 0.01866 0.01873 0.01890 0.01921 0.01964 0.02533 0.03262 0.03967 0.04338 0.04797 0.05774 0.05933 0.06570 0.06955 0.07129 0.07528 0.07868 0.08724 0.13360 0.14405 0.15800 0.15927 0.15931 0.15981 0.16000 0.16000 0.16000 0.16002 0.16007 0.16014 0.16259 0.16589 0.19604 0.20763 0.21990 0.22574 0.22866 0.23567 0.23971 0.24471 0.25449 0.25517 0.26215 0.29022 0.29633 0.30541 0.31405 0.31735 0.31974 0.32166 0.32797 0.32935 0.33091 0.33201 0.33315 0.33371 0.33524 0.33780 0.34068 0.34087 0.34230 0.34252 0.36436 0.37276 0.39547 0.41454 0.42137 0.42710 0.42774 0.43250 0.44513 0.44888 0.45065 0.46889 0.57619 0.64673 RFO step: Lambda=-2.86804320D-08. 1 2 3 0.00144885 0.00000115 0.00000000 0.00000108 0.00000052 0.00000052 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 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 2.40589 2.82759 2.66352 2.76231 2.63546 1.92630 1.92390 2.96562 2.88878 2.10955 2.87937 2.08396 2.09204 2.69353 2.64656 2.67012 2.85743 2.58789 2.10564 2.08680 2.08478 2.68942 2.07214 2.68053 2.06904 2.08644 2.07845 2.09453 2.81934 2.08069 2.67152 2.06944 2.07184 1.90341 2.08745 2.13373 2.05839 2.14270 2.08209 1.79970 1.96728 1.90503 1.99536 1.89771 1.89533 1.79876 1.94181 1.92644 1.99157 1.92619 1.87895 1.89189 2.28676 2.10357 1.92723 2.24597 2.10997 2.03856 2.06162 2.18295 1.96922 1.92230 1.91112 1.88778 1.89221 1.87877 2.08103 2.10422 2.09793 2.06034 2.12226 2.10057 1.91839 1.94286 1.92627 1.94283 1.88004 1.85147 2.20574 2.05389 2.02355 2.09271 2.09534 2.09512 2.11870 2.07782 2.08665 2.10067 2.19174 1.99077 0.41000 2.57044 -1.60523 2.98853 -1.13421 0.97330 -0.25398 2.89490 -2.81466 0.33422 -1.35164 2.82023 0.75745 1.15073 -0.96059 -3.02337 -0.00471 3.14141 3.13969 0.00263 -0.40065 -2.54210 1.65629 -2.54244 1.59929 -0.48551 1.61983 -0.52163 -2.60642 -0.98391 2.16881 1.06399 -2.06647 -3.09697 0.05576 0.27119 -2.91862 2.37900 -0.81081 -1.78592 1.30745 -0.02405 3.11091 -3.12341 0.01155 -3.09626 0.05023 -0.00779 3.13870 3.12364 -0.02326 -0.00999 3.12629 0.53536 2.69623 -1.53585 -2.61823 -0.45736 1.59375 3.12187 -0.02119 -0.00759 3.13254 0.00294 -3.13341 3.13965 0.00330 0.00515 3.13940 -3.13120 0.00305 -0.01615 3.12064 3.12689 -0.01951 -0.00168 -3.13589 3.13467 0.00046 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00003 0.00004 -0.00007 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00010 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00006 0.00000 0.00004 0.00000 0.00002 -0.00006 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 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-0.00002 -0.00003 0.00005 0.00009 -0.00001 -0.00010 -0.00009 0.00009 0.00002 0.00007 -0.00008 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00025 -0.00022 -0.00025 -0.00027 -0.00024 -0.00028 0.00017 0.00014 0.00008 0.00004 -0.00263 -0.00262 -0.00256 -0.00259 -0.00257 -0.00251 0.00019 -0.00029 0.00021 -0.00027 0.00021 0.00021 0.00021 0.00035 0.00035 0.00034 0.00024 0.00024 0.00023 -0.00092 -0.00137 -0.00096 -0.00141 -0.00088 -0.00133 -0.00011 -0.00008 -0.00009 -0.00005 -0.00009 -0.00005 -0.00002 0.00001 -0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00006 0.00011 0.00002 0.00007 0.00112 0.00106 0.00101 0.00160 0.00155 0.00150 0.00068 0.00042 0.00018 -0.00008 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00005 -0.00003 -0.00109 -0.00059 -0.00083 -0.00033 -0.00001 -0.00003 0.00000 -0.00002 2.40588 2.82771 2.66351 2.76237 2.63540 1.92629 1.92390 2.96562 2.88879 2.10952 2.87937 2.08397 2.09202 2.69351 2.64657 2.67011 2.85743 2.58791 2.10561 2.08684 2.08476 2.68943 2.07213 2.68053 2.06905 2.08643 2.07846 2.09455 2.81929 2.08070 2.67152 2.06944 2.07185 1.90342 2.08761 2.13357 2.05831 2.14277 2.08210 1.79970 1.96712 1.90506 1.99545 1.89771 1.89537 1.79882 1.94181 1.92640 1.99154 1.92618 1.87898 1.89189 2.28679 2.10354 1.92727 2.24587 2.11002 2.03854 2.06161 2.18298 1.96918 1.92235 1.91101 1.88777 1.89235 1.87875 2.08102 2.10422 2.09793 2.06032 2.12223 2.10062 1.91849 1.94285 1.92617 1.94275 1.88013 1.85149 2.20581 2.05381 2.02357 2.09273 2.09533 2.09511 2.11868 2.07784 2.08664 2.10064 2.19172 1.99081 0.40975 2.57022 -1.60549 2.98826 -1.13446 0.97302 -0.25380 2.89504 -2.81459 0.33426 -1.35426 2.81761 0.75489 1.14815 -0.96316 -3.02588 -0.00452 3.14112 3.13990 0.00236 -0.40044 -2.54188 1.65650 -2.54210 1.59964 -0.48516 1.62006 -0.52138 -2.60619 -0.98483 2.16744 1.06303 -2.06788 -3.09785 0.05443 0.27108 -2.91870 2.37892 -0.81086 -1.78601 1.30740 -0.02408 3.11091 -3.12347 0.01152 -3.09628 0.05023 -0.00778 3.13874 3.12370 -0.02315 -0.00997 3.12636 0.53647 2.69729 -1.53484 -2.61662 -0.45581 1.59525 3.12255 -0.02077 -0.00740 3.13247 0.00294 -3.13341 3.13963 0.00328 0.00514 3.13942 -3.13126 0.00302 -0.01724 3.12005 3.12606 -0.01984 -0.00168 -3.13592 3.13467 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.007929 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.631452e-08 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 4 7 9 16 31 32 5 8 17 6 18 19 7 10 11 12 13 20 21 22 14 23 15 24 25 26 27 16 28 15 29 30 1.2731 1.4963 1.4095 1.4618 1.3946 1.0194 1.0181 1.5693 1.5287 1.1163 1.5237 1.1028 1.1071 1.4254 1.4005 1.413 1.5121 1.3695 1.1143 1.1043 1.1032 1.4232 1.0965 1.4185 1.0949 1.1041 1.0999 1.1084 1.4919 1.1011 1.4137 1.0951 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 16 16 31 2 2 2 5 5 8 4 4 4 6 6 18 5 5 7 2 2 6 4 4 12 2 2 2 20 20 21 6 6 14 7 7 15 8 8 8 25 25 26 8 8 16 10 10 15 11 11 14 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 31 32 32 5 8 17 8 17 17 6 18 19 18 19 19 7 10 10 6 11 11 12 13 13 20 21 22 21 22 22 14 23 23 15 24 24 25 26 27 26 27 27 16 28 28 15 29 29 14 30 30 3 13 13 109.0574 119.602 122.2535 117.9369 122.7679 119.295 103.1151 112.7168 109.1504 114.3256 108.731 108.5944 103.0615 111.2573 110.3767 114.1087 110.3626 107.6559 108.3974 131.0216 120.5256 110.422 128.6844 120.8923 116.8006 118.1223 125.0737 112.828 110.1395 109.499 108.162 108.4157 107.6457 119.2342 120.5629 120.2023 118.0488 121.5968 120.3536 109.9159 111.3179 110.3672 111.3162 107.7182 106.0815 126.3796 117.6793 115.9411 119.9037 120.054 120.0416 121.3924 119.0502 119.5561 120.3594 125.5776 114.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 4 4 9 9 4 4 4 7 7 7 31 31 32 32 2 2 2 8 8 8 17 17 17 2 2 5 5 17 17 4 4 18 18 19 19 5 5 10 10 5 5 7 7 2 2 6 6 4 4 4 13 13 13 4 4 12 12 6 6 23 23 7 7 24 24 8 8 28 28 10 10 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 16 16 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 5 8 17 5 8 17 6 11 6 11 20 21 22 20 21 22 1 13 1 13 6 18 19 6 18 19 6 18 19 12 13 12 13 12 13 7 10 7 10 7 10 2 11 2 11 14 23 14 23 15 24 15 24 25 26 27 25 26 27 16 28 16 28 15 29 15 29 14 30 14 30 1 3 1 3 11 30 11 23.4912 147.2752 -91.9731 171.2304 -64.9856 55.7661 -14.5519 165.8657 -161.2683 19.1493 -77.443 161.5871 43.3985 65.9322 -55.0377 -173.2263 -0.2698 179.9897 179.8908 0.1504 -22.9554 -145.6515 94.8985 -145.6713 91.6325 -27.8175 92.8092 -29.887 -149.337 -56.374 124.2636 60.9623 -118.4 -177.4431 3.1946 15.5381 -167.2248 136.3068 -46.4561 -102.3256 74.9114 -1.3782 178.2419 -178.9585 0.6617 -177.4026 2.878 -0.4465 179.8341 178.9716 -1.3327 -0.5723 179.1234 30.6737 154.4825 -87.9977 -150.0134 -26.2046 91.3151 178.87 -1.214 -0.4346 179.4815 0.1685 -179.5311 179.8889 0.1894 0.295 179.8745 -179.4047 0.1748 -0.9251 178.7995 179.1575 -1.1178 -0.096 -179.6734 179.6036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:12,9,14,15,10,11,13,5,8,6,7,4,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:32O1NNCCC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s2;s6;s7;s8;s8;s10;s11s14;s1s3s13;s4;s5;s5;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426398 0.000000 2.301520 5.951303 0.000000 4.577568 1.496388 4.879075 0.000000 5.476130 2.402532 5.899292 1.569295 0.000000 6.754607 2.328487 7.214248 2.420745 1.523574 0.000000 6.668759 1.409366 7.183000 2.365913 2.392670 1.425388 0.000000 3.064991 2.520711 3.729954 1.529818 2.609023 3.750617 3.665815 0.000000 5.603141 1.462211 5.989612 2.555366 3.796856 3.693927 2.512728 3.159703 0.000000 8.059073 3.646618 8.507574 3.797540 2.661526 1.400579 2.453789 5.106141 4.924607 0.000000 7.924771 2.543798 8.461146 3.737399 3.740606 2.469118 1.413026 4.991833 3.097652 2.862191 0.000000 3.009217 3.050696 4.510341 2.592448 3.229411 4.200190 4.068486 1.511130 3.705197 5.460817 5.270836 0.000000 2.458842 3.598330 2.418385 2.486983 3.602226 4.843533 4.790630 1.370875 3.915179 6.175754 6.100685 2.558189 0.000000 9.133218 4.215130 9.619935 4.774070 3.911275 2.435903 2.819521 6.131492 5.249392 1.423092 2.469676 6.409575 7.245259 0.000000 9.062960 3.781193 9.587978 4.738136 4.313890 2.812077 2.427687 6.072469 4.495866 2.455680 1.418407 6.318375 7.201745 1.413751 0.000000 1.263966 4.931545 1.391618 3.923408 4.933223 6.235852 6.176883 2.565022 5.093913 7.555761 7.466655 3.141329 1.492859 8.649722 8.599425 0.000000 4.923246 2.139472 4.690236 1.116654 2.195283 2.932444 2.889338 2.160715 2.805462 4.192669 4.137807 3.517382 2.532932 5.134749 5.101079 4.020951 0.000000 5.767280 3.315053 5.862103 2.221473 1.102777 2.215425 3.268953 3.139219 4.605046 3.004654 4.548471 3.977461 3.792904 4.356128 4.963019 5.088135 2.385531 0.000000 5.212789 2.955514 6.006739 2.214519 1.107205 2.173204 3.012641 2.683406 4.353634 3.102566 4.297807 2.804139 3.787344 4.354677 4.819019 4.906079 3.070609 1.783439 0.000000 6.252547 2.154710 6.254854 3.019541 4.239522 4.036385 2.900597 3.821366 1.114166 5.164438 3.299176 4.638307 4.332832 5.400899 4.612545 5.564760 2.855869 4.867906 4.995391 0.000000 6.281667 2.114748 6.899349 3.460913 4.508166 4.152407 2.801392 3.997329 1.104395 5.241469 2.946559 4.203440 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4.920270 2.140326 4.707517 1.116324 2.198672 2.938930 2.894594 2.161326 2.810586 4.200764 4.143932 3.518628 2.535347 5.143682 5.109027 4.023903 0.000000 5.744639 3.314063 5.941358 2.221233 1.102785 2.215965 3.269103 3.135641 4.607467 3.005959 4.548965 3.928727 3.824595 4.357648 4.964032 5.112998 2.389095 0.000000 5.163435 2.953447 6.049170 2.213202 1.107058 2.172815 3.011563 2.672061 4.349551 3.101768 4.296365 2.737916 3.802439 4.353422 4.817465 4.906476 3.071391 1.783895 0.000000 6.238845 2.154554 6.176307 3.016609 4.242371 4.047219 2.911982 3.813833 1.114256 5.179967 3.316664 4.673775 4.289779 5.420683 4.633074 5.519751 2.855228 4.872088 4.993901 0.000000 6.271968 2.113701 6.823137 3.462527 4.505302 4.146439 2.794466 4.001174 1.104288 5.233670 2.936363 4.260456 4.829321 5.311892 4.341976 5.895118 3.856336 5.420609 4.936408 1.796691 0.000000 4.721277 2.104846 5.070562 2.721833 4.168972 4.419518 3.410559 2.763129 1.103218 5.744596 4.149714 3.336108 3.256568 6.217009 5.543218 4.225779 2.974299 4.932327 4.586682 1.798703 1.781891 0.000000 8.337202 4.501780 8.842106 4.354824 2.965719 2.173825 3.451212 5.551021 5.852748 1.096527 3.958715 5.862527 6.568174 2.190411 3.450050 7.884621 4.709954 2.987436 3.255656 6.103019 6.240006 6.588612 0.000000 8.129625 2.872580 8.660149 4.266977 4.585275 3.469405 2.194623 5.375501 2.896331 3.957018 1.094891 5.633181 6.406911 3.458797 2.186439 7.697329 4.623670 5.434748 5.123999 3.051257 2.414511 3.949787 5.053522 0.000000 3.970960 2.608768 5.461792 2.673226 3.175133 3.767436 3.456918 2.154724 3.309861 4.963632 4.503637 1.104099 3.391961 5.742341 5.539903 4.112892 3.726022 4.129110 2.748003 4.347821 3.583650 3.111471 5.539131 4.803644 0.000000 2.281955 3.894983 4.160032 3.493023 4.258578 5.242142 5.015070 2.169179 4.253710 6.507982 6.152276 1.099870 2.743934 7.424268 7.260942 2.787807 4.292039 4.942193 3.816122 5.182476 4.693488 3.592743 6.961782 6.373964 1.819787 0.000000 3.254233 3.776895 4.885351 3.087962 3.173042 4.289139 4.522120 2.163678 4.690778 5.384775 5.769093 1.108378 3.097951 6.468248 6.618212 3.534720 4.021170 3.775149 2.412642 5.581205 5.201765 4.387182 5.633457 6.277183 1.786730 1.764537 0.000000 3.386778 3.766846 2.558049 2.628209 3.783514 4.934009 4.882742 2.118628 3.975713 6.224769 6.148800 3.529420 1.101056 7.266926 7.223129 2.208022 2.186990 3.780944 4.234848 4.094756 5.030433 3.475871 6.593673 6.471740 4.240041 3.817071 4.045546 0.000000 10.104490 5.309300 10.653901 5.814319 4.832529 3.429429 3.914636 7.157138 6.333984 2.187636 3.457590 7.379886 8.273295 1.095099 2.178968 9.662779 6.147341 5.153661 5.209883 6.461892 6.355772 7.309023 2.523238 4.356720 6.743184 8.432571 7.383291 8.269812 0.000000 10.002572 4.699247 10.562646 5.765793 5.408282 3.908292 3.421052 7.073358 5.210092 3.447000 2.173575 7.273391 8.193540 2.174788 1.096373 9.570329 6.099791 6.050279 5.892166 5.269997 4.883787 6.280481 4.353327 2.504176 6.440455 8.181400 7.619103 8.205966 2.502765 0.000000 2.523449 6.843226 1.019352 5.843043 6.865952 8.188392 8.117146 4.594311 6.798610 9.493573 9.377215 5.163413 3.357579 10.600963 10.537817 2.077525 5.716247 6.866152 6.882047 7.090588 7.647748 5.887923 9.765417 9.571829 6.151747 4.660420 5.489435 3.576692 11.610634 11.513284 0.000000 3.244095 5.934071 1.018083 4.869496 5.951626 7.195854 7.135394 3.972815 5.889914 8.473065 8.374945 5.009549 2.603644 9.549607 9.495167 2.125658 4.460115 5.835674 6.228470 5.965654 6.867208 5.127755 8.763924 8.601466 5.911845 4.838287 5.433730 2.287169 10.544578 10.461814 1.758170 0.000000 1.4930333 0.2355608 0.2232747 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7475 LenP2D= 24854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.07D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.484289992570 -688.578951628753 -0.094661636183 -688.616091079212 -0.037139450459 -688.259785833075 0.356305246137 -688.774663055498 -0.514877222422 -688.797335735031 -0.022672679534 -688.800961394143 -0.003625659112 -688.801089517692 -0.000128123549 -688.801101455987 -0.000011938295 -688.801088539654 0.000012916333 -688.801087464443 0.000001075211 -688.801089106497 -0.000001642054 -688.801089120177 -0.000000013680 -688.801089140951 -0.000000020774 -688.801089141911 -0.000000000960 -688.801089141984 -0.000000000073 -688.801089141987 -0.000000000003 -688.801089141982 0.000000000006 -688.801089142 18 6.853362865459e+02 -3.685545708463e+03 1.270218354015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11952864e-01 -4.76921850e-01 1.44064393e+00 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 8 7 7 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 1 -0.002863678 0.002089070 -0.010789867 0.000015039 -0.000047418 0.000107952 -0.001300138 -0.000625680 0.003036573 -0.000044730 -0.000085037 0.000067221 0.000014035 -0.000011085 -0.000045133 -0.000008123 0.000018877 -0.000018661 -0.000013506 -0.000011870 -0.000063592 -0.001240528 -0.000326021 0.000964646 0.000014689 0.000005865 -0.000023038 0.000000861 0.000009931 -0.000030703 0.000010159 -0.000004311 -0.000001696 -0.000123554 0.000020016 -0.000000900 0.002171218 0.000189759 -0.000047381 0.000007782 0.000002426 -0.000005804 0.000003039 -0.000001466 -0.000005277 0.003310688 -0.001286708 0.006775618 -0.000045098 0.000039508 -0.000031176 0.000024686 -0.000035749 0.000018468 -0.000022867 0.000041518 0.000025867 -0.000026291 0.000009056 0.000012252 0.000026489 -0.000009847 0.000019271 0.000003512 0.000005146 -0.000012892 -0.000000442 0.000003541 -0.000010434 0.000000046 -0.000002101 0.000003529 0.000023736 0.000053911 0.000004613 0.000032200 -0.000074604 -0.000065860 -0.000102052 0.000023116 -0.000011055 0.000197237 0.000037160 -0.000003477 0.000002467 0.000002954 -0.000010043 0.000001823 0.000000167 -0.000003996 0.000151037 -0.000011235 0.000082730 -0.000219737 -0.000018887 0.000062243 0.010789867 0.001466130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.801199709370 -688.801264910602 -0.000065201232 -688.801263320843 0.000001589759 -688.801345376570 -0.000082055728 -688.801345612015 -0.000000235445 -688.801345576359 0.000000035656 -688.801345729501 -0.000000153142 -688.801345751103 -0.000000021602 -688.801345751963 -0.000000000859 -688.801345752049 -0.000000000086 -688.801345752040 0.000000000008 -688.801345752 11 6.853025752902e+02 -3.686303921600e+03 1.270636628233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85921 0.97216 0.85787 1.29056 1.04122 1.04616 0.44420 0.38531 0.25044 1.15919 0.83102 0.81276 0.76097 0.93498 0.93942 1.19501 0.11381 0.08034 0.39669 1.15915 0.83128 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0.76697 0.09652 0.01599 0.23568 1.17459 0.81407 0.79296 0.23008 0.89788 0.73671 0.83630 0.13198 0.14805 0.01454 0.51629 0.25627 0.51218 0.25343 0.51123 0.24406 0.50902 0.27646 0.51204 0.25517 0.51115 0.24640 0.51648 0.24895 0.51582 0.25284 0.50647 0.24945 0.50132 0.21267 0.50393 0.26389 0.51490 0.28588 0.51621 0.26170 0.51653 0.26459 0.48835 0.17836 0.49437 0.19581 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 O N N 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 H -0.279632 -0.224169 -0.633924 -0.234830 -0.577170 0.257349 0.311318 0.501924 -0.654530 -0.411804 -0.393187 -0.820563 -0.490265 -0.262038 -0.219129 0.222850 0.227442 0.234387 0.244717 0.214529 0.232789 0.242451 0.234569 0.231343 0.244074 0.286009 0.232183 0.199216 0.222091 0.218880 0.333295 0.309826 0.00000 -2.39607624e-01 -5.42905125e-01 1.42690769e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6090 -1.3799 3.6268 3.9280 -95.4284 -88.8969 -95.4048 4.4606 -17.9461 1.0725 -2.1850 4.3465 -2.1614 4.4606 -17.9461 1.0725 -22.8941 16.4265 12.5472 17.9544 -21.8762 87.5299 -20.2269 2.6535 -1.8106 12.3856 -4646.4980 -708.6317 -403.4584 97.3228 -501.4205 -49.6818 -8.5975 -89.4065 -36.2043 -1001.1491 -980.9755 -191.0412 2.1836 -3.5738 3.8429 0 -688.8013458 9.337E-9 1.2E-5 -1.624517,3.2315022,-1.6069852,3.3163111,-13.3424981,0.7973978 C01 [X(C13H16N2O1)] -0.2396076 -0.5429051 1.4269077 @ 0.000006732 0.000014091 0.000024723 0.000021377 -0.000029749 0.000015834 0.000015814 0.000015795 -0.000017275 -0.000009167 0.000043762 0.000010418 0.000003351 -0.000011162 0.000002286 0.000002463 0.000001735 -0.000004267 -0.000023620 0.000004748 0.000003368 -0.000006860 0.000005442 -0.000011819 -0.000000410 -0.000005481 0.000004884 -0.000000478 0.000000236 -0.000003458 0.000004480 -0.000009383 0.000000867 0.000044306 -0.000004450 0.000001897 -0.000022116 0.000015792 -0.000004933 0.000001693 -0.000001928 -0.000001529 -0.000002107 -0.000003165 -0.000000590 -0.000009968 -0.000048797 0.000003517 -0.000000550 0.000005649 -0.000007282 0.000005277 -0.000001083 0.000003428 -0.000002430 0.000000710 0.000002973 0.000011775 0.000001941 -0.000008459 -0.000004175 -0.000004598 -0.000009804 0.000001261 0.000006679 0.000006076 0.000001047 -0.000001235 -0.000001714 -0.000004293 -0.000001507 -0.000000688 -0.000027653 -0.000008361 -0.000009970 -0.000009778 -0.000006459 -0.000005875 -0.000005920 0.000006373 0.000006619 0.000003919 0.000010623 0.000002043 0.000000976 -0.000002420 -0.000002122 0.000000328 -0.000001592 -0.000001101 0.000004740 0.000005190 -0.000002845 -0.000000015 0.000002606 0.000004800 200.1518999999999 AuxInfo=1/0/N:12,9,14,15,10,11,13,5,8,6,7,4,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:32O1NNCCC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s2;s6;s7;s8;s8;s10;s11s14;s1s3s13;s4;s5;s5;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295649 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:12,9,14,15,10,11,13,5,8,6,7,4,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:32O1NNCCC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s2;s6;s7;s8;s8;s10;s11s14;s1s3s13;s4;s5;s5;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22044.inp" -scrdir="/scratch/" chk=000295649-Freq.chk nprocshared=4 mem=3GB #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 000295649 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 16 14 14 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 1 15.9949146 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 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 2 2 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 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 (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| 0.000141 0.000045 0.186684 0.030518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.348601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.5633657212 192 448 192 58 58 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 32 32 32 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 0 200.1518999999999 AuxInfo=1/0/N:12,9,14,15,10,11,13,5,8,6,7,4,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:32O1NNCCC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s2;s6;s7;s8;s8;s10;s11s14;s1s3s13;s4;s5;s5;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403761 0.000000 2.315315 5.920864 0.000000 4.560086 1.496296 4.887202 0.000000 5.444290 2.401537 5.944783 1.569340 0.000000 6.721232 2.328147 7.242082 2.421834 1.523697 0.000000 6.639856 1.409476 7.173486 2.367017 2.392522 1.425354 0.000000 3.045703 2.518414 3.727986 1.528679 2.603093 3.745268 3.662024 0.000000 5.589701 1.461753 5.919363 2.556652 3.797219 3.695890 2.514434 3.158620 0.000000 8.021452 3.646328 8.548698 3.798754 2.661626 1.400501 2.453747 5.099948 4.927345 0.000000 7.895098 2.544139 8.438715 3.738596 3.740444 2.469041 1.412966 4.988121 3.100032 2.862194 0.000000 2.971012 3.072138 4.497981 2.589927 3.186661 4.170988 4.068378 1.512088 3.749618 5.421914 5.277438 0.000000 2.461085 3.579718 2.422305 2.487125 3.619741 4.851549 4.782573 1.369456 3.880413 6.188207 6.087865 2.557661 0.000000 9.095322 4.215191 9.644149 4.775626 3.911411 2.435916 2.819575 6.125677 5.252733 1.423179 2.469768 6.381794 7.250674 0.000000 9.028475 3.781417 9.584321 4.739558 4.313803 2.811956 2.427644 6.067590 4.498984 2.455626 1.418478 6.309549 7.196435 1.413705 0.000000 1.273140 4.906185 1.394626 3.917752 4.940261 6.233878 6.159551 2.554399 5.053830 7.558015 7.443625 3.123481 1.491930 8.644379 8.583113 0.000000 4.920270 2.140326 4.707517 1.116324 2.198671 2.938929 2.894594 2.161326 2.810587 4.200763 4.143933 3.518628 2.535347 5.143681 5.109028 4.023904 0.000000 5.744638 3.314062 5.941357 2.221232 1.102785 2.215965 3.269103 3.135641 4.607467 3.005959 4.548965 3.928728 3.824595 4.357648 4.964032 5.112998 2.389094 0.000000 5.163434 2.953446 6.049170 2.213202 1.107058 2.172814 3.011562 2.672060 4.349551 3.101767 4.296365 2.737916 3.802439 4.353421 4.817465 4.906477 3.071390 1.783895 0.000000 6.238844 2.154554 6.176306 3.016608 4.242371 4.047219 2.911982 3.813833 1.114256 5.179967 3.316664 4.673774 4.289778 5.420683 4.633075 5.519751 2.855228 4.872088 4.993900 0.000000 6.271967 2.113701 6.823136 3.462526 4.505302 4.146438 2.794465 4.001174 1.104287 5.233669 2.936363 4.260456 4.829321 5.311892 4.341976 5.895118 3.856336 5.420608 4.936407 1.796690 0.000000 4.721277 2.104846 5.070562 2.721833 4.168972 4.419518 3.410558 2.763129 1.103218 5.744596 4.149714 3.336108 3.256568 6.217009 5.543218 4.225779 2.974299 4.932327 4.586682 1.798703 1.781890 0.000000 8.337201 4.501779 8.842106 4.354824 2.965719 2.173825 3.451211 5.551020 5.852748 1.096527 3.958715 5.862527 6.568174 2.190411 3.450050 7.884621 4.709954 2.987436 3.255655 6.103019 6.240005 6.588611 0.000000 8.129624 2.872580 8.660149 4.266976 4.585275 3.469405 2.194623 5.375500 2.896331 3.957017 1.094891 5.633181 6.406911 3.458796 2.186440 7.697329 4.623670 5.434748 5.123998 3.051257 2.414511 3.949787 5.053522 0.000000 3.970960 2.608768 5.461793 2.673227 3.175133 3.767435 3.456918 2.154724 3.309861 4.963631 4.503638 1.104099 3.391962 5.742340 5.539903 4.112893 3.726022 4.129110 2.748003 4.347820 3.583650 3.111471 5.539130 4.803644 0.000000 2.281954 3.894983 4.160032 3.493023 4.258578 5.242142 5.015070 2.169179 4.253710 6.507982 6.152277 1.099870 2.743934 7.424267 7.260943 2.787807 4.292038 4.942193 3.816123 5.182475 4.693487 3.592743 6.961782 6.373964 1.819788 0.000000 3.254233 3.776895 4.885351 3.087963 3.173042 4.289138 4.522120 2.163678 4.690778 5.384774 5.769093 1.108379 3.097952 6.468248 6.618212 3.534720 4.021170 3.775149 2.412642 5.581205 5.201765 4.387182 5.633456 6.277183 1.786730 1.764538 0.000000 3.386778 3.766846 2.558049 2.628209 3.783515 4.934009 4.882742 2.118629 3.975714 6.224769 6.148800 3.529420 1.101056 7.266926 7.223130 2.208023 2.186990 3.780944 4.234848 4.094756 5.030433 3.475871 6.593672 6.471740 4.240042 3.817070 4.045546 0.000000 10.104489 5.309300 10.653901 5.814319 4.832528 3.429429 3.914636 7.157137 6.333984 2.187636 3.457589 7.379886 8.273295 1.095100 2.178968 9.662780 6.147341 5.153661 5.209882 6.461893 6.355772 7.309023 2.523238 4.356720 6.743183 8.432571 7.383290 8.269812 0.000000 10.002571 4.699247 10.562646 5.765792 5.408283 3.908292 3.421052 7.073358 5.210092 3.447001 2.173574 7.273391 8.193540 2.174788 1.096373 9.570330 6.099791 6.050279 5.892166 5.269997 4.883786 6.280481 4.353327 2.504176 6.440454 8.181400 7.619103 8.205967 2.502765 0.000000 2.523449 6.843225 1.019352 5.843043 6.865951 8.188391 8.117145 4.594311 6.798610 9.493572 9.377215 5.163412 3.357579 10.600962 10.537817 2.077524 5.716246 6.866151 6.882046 7.090588 7.647747 5.887922 9.765416 9.571828 6.151747 4.660419 5.489434 3.576692 11.610633 11.513284 0.000000 3.244095 5.934071 1.018083 4.869496 5.951625 7.195853 7.135393 3.972815 5.889914 8.473064 8.374946 5.009549 2.603643 9.549606 9.495167 2.125658 4.460115 5.835673 6.228470 5.965654 6.867207 5.127755 8.763923 8.601466 5.911846 4.838286 5.433730 2.287168 10.544578 10.461814 1.758170 0.000000 C13H16N2O 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 0 200.1518999999999 AuxInfo=1/0/N:12,9,14,15,10,11,13,5,8,6,7,4,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:32O1NNCCC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s2;s6;s7;s8;s8;s10;s11s14;s1s3s13;s4;s5;s5;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4930332 0.2355608 0.2232747 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= 8256 NPrTT= 42000 LenC2= 7475 LenP2D= 24854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.07D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.483261530063 -688.576594626348 -0.093333096286 -688.608334854821 -0.031740228473 -688.271265142937 0.337069711884 -688.777169513773 -0.505904370836 -688.797471702885 -0.020302189112 -688.801247534192 -0.003775831307 -688.801395542728 -0.000148008537 -688.801408392210 -0.000012849481 -688.801303832440 0.000104559770 -688.801303787167 0.000000045273 -688.801304232092 -0.000000444925 -688.801304301359 -0.000000069268 -688.801304350739 -0.000000049379 -688.801304352540 -0.000000001801 -688.801304352689 -0.000000000150 -688.801304352713 -0.000000000024 -688.801304353 17 6.853027509775e+02 -3.686304398034e+03 1.270636976983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256534. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 4.54D+02 1.11D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 9.77D+01 2.38D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 4.08D-01 8.84D-02. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 1.29D-04 1.46D-03. 60 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 2.28D-08 1.75D-05. 3 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 2.85D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 1.09D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.516 -7.152 133.603 13.334 0.981 111.452 399.858 -17.460 255.206 29.068 4.683 213.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1793.400S 2018-04-27T12:27:30.000+02:00 -18.72819 -14.02126 -14.01510 -10.00580 -9.94876 -9.93355 -9.93227 -9.92515 -9.91311 -9.90882 -9.90187 -9.89752 -9.89703 -9.89422 -9.88939 -9.88052 -0.93926 -0.87721 -0.82426 -0.76196 -0.74767 -0.71035 -0.66808 -0.65343 -0.63715 -0.61819 -0.58442 -0.54525 -0.52859 -0.51588 -0.50166 -0.46705 -0.45463 -0.44971 -0.43345 -0.42043 -0.40452 -0.38920 -0.38585 -0.37596 -0.36696 -0.36310 -0.35908 -0.35529 -0.34716 -0.33317 -0.32910 -0.32119 -0.31623 -0.31141 -0.30443 -0.28993 -0.24729 -0.23285 -0.22688 -0.21306 -0.19877 -0.15867 -0.07357 -0.02840 -0.01334 0.03778 0.05098 0.07756 0.08283 0.09403 0.09480 0.10097 0.10443 0.11532 0.12493 0.12708 0.13611 0.13838 0.14717 0.15275 0.15634 0.16589 0.17001 0.18231 0.18553 0.19339 0.19530 0.20497 0.21780 0.22054 0.23266 0.23579 0.24393 0.24666 0.25397 0.26315 0.27395 0.27527 0.28550 0.29609 0.30924 0.31781 0.32627 0.33241 0.34007 0.34607 0.35072 0.35360 0.36996 0.37592 0.37636 0.38594 0.39567 0.40626 0.41163 0.42068 0.42411 0.42952 0.42996 0.43777 0.44284 0.45134 0.46810 0.47024 0.48464 0.50117 0.50770 0.51583 0.52247 0.52940 0.54253 0.54485 0.57771 0.59239 0.62414 0.63329 0.63749 0.66266 0.68618 0.69894 0.72655 0.73534 0.75131 0.77060 0.79703 0.80170 0.83149 0.87161 0.89718 0.90428 0.91425 0.92550 0.93052 0.94020 0.95712 0.98294 0.99283 1.00333 1.02722 1.05021 1.06915 1.08421 1.09615 1.11774 1.13483 1.15617 1.17030 1.17996 1.18357 1.20158 1.22465 1.24091 1.29704 1.30246 1.36112 1.39455 1.42946 1.46457 1.62535 1.68578 22.30919 22.38950 22.51472 22.54346 22.55945 22.59622 22.61405 22.64955 22.67558 22.67994 22.70620 22.73773 22.79478 31.44892 31.58111 41.55898 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 O N N 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 H -0.279716 -0.224227 -0.633908 -0.234864 -0.577109 0.257057 0.311697 0.501864 -0.654547 -0.411709 -0.393215 -0.820549 -0.490166 -0.262070 -0.219125 0.222949 0.227419 0.234390 0.244722 0.214550 0.232773 0.242439 0.234554 0.231330 0.244064 0.285984 0.232189 0.199160 0.222091 0.218864 0.333293 0.309819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.279716 -0.224227 0.009205 -0.007445 -0.097997 0.257057 0.311697 0.501864 0.035214 -0.177155 -0.161885 -0.058312 -0.291006 -0.039979 -0.000262 0.222949 0.00000 -2.33961707e-01 3.23482090e-01 -1.49270580e+00 2.43515614e+02 -7.15211745e+00 1.33603385e+02 1.33336075e+01 9.81476186e-01 1.11452419e+02 -16.3303 -9.6371 -5.5618 -0.0009 -0.0006 -0.0005 25.6464 31.7894 39.3296 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 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 22.4990 31.5126 39.2558 54.5571 106.5587 119.0101 130.6823 177.0060 205.2920 219.7860 224.9982 262.3141 274.8929 318.4437 369.0597 418.0551 446.3316 471.3393 502.0171 531.0690 537.8679 563.8239 571.3666 590.2073 610.2625 679.6629 714.0879 718.7221 740.2288 751.1022 801.6811 836.5109 841.2905 870.8407 880.5484 916.3673 950.8503 964.1486 986.2305 1016.3478 1021.3984 1034.0751 1043.4828 1044.8667 1075.8841 1109.3750 1122.8832 1152.8817 1169.3419 1190.6455 1194.6427 1208.7050 1246.5230 1278.1540 1291.2120 1296.8457 1322.5421 1343.9615 1384.4878 1405.6411 1411.3346 1435.7991 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