Gaussian 09 GINC-KIMIK2031 CBGUSER 000267674 EM64L-G09RevD.01 2-Mar-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 254.18269999999984 0 1 AuxInfo=1/0/N:11,20,18,19,16,17,8,7,14,10,9,13,12,15,5,6,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s8s9;s7;s1s2;s4s5s10;s12;s3s4s6;s14;s14;s16;s17;s18s19;s7;s8;s8;s11;s11;s11;s5;s5;s16;s17;s6;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27283.inp" -scrdir="/scratch/" chk=000267674.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 000267674 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 14 14 16 16 17 17 18 18 19 19 20 12 7 8 12 9 15 13 15 13 27 28 15 31 32 9 11 21 10 22 23 10 13 24 25 26 14 16 17 18 29 19 30 20 33 20 34 35 1.2202 1.5062 1.5023 1.3914 1.3423 1.4033 1.3839 1.3796 1.3905 1.0059 1.0121 1.3811 1.0082 1.009 1.524 1.523 1.123 1.4966 1.112 1.111 1.4169 1.4073 1.1028 1.0955 1.0985 1.5019 1.3998 1.3999 1.3981 1.0899 1.3981 1.0901 1.399 1.0889 1.399 1.089 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 7 8 9 13 13 13 27 15 15 31 2 2 2 9 9 11 2 2 2 10 10 22 3 3 7 8 8 9 7 7 7 24 24 25 1 1 2 4 4 5 12 12 16 3 3 4 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 12 12 15 15 27 28 28 31 32 32 9 11 21 11 21 21 10 22 23 22 23 23 7 10 10 9 13 13 24 25 26 25 26 26 2 14 14 5 10 10 16 17 17 4 6 6 18 29 29 19 30 30 20 33 33 20 34 34 19 35 35 112.5419 122.5518 124.8696 114.6067 117.031 118.828 118.1646 115.6616 119.4868 119.2786 117.996 101.906 112.2932 108.7471 112.1946 111.091 110.3168 103.2673 109.9031 110.3102 112.2937 112.4476 108.536 124.686 124.1944 111.1154 110.9863 131.1529 117.8321 110.345 112.5408 110.6726 107.4719 107.9751 107.6592 120.8328 123.7078 115.4562 116.2385 120.4882 123.2005 119.5892 119.7043 120.669 125.8248 116.6679 117.4651 119.5055 120.1677 120.3229 119.5042 120.1629 120.3298 120.087 119.8773 120.0343 120.0883 119.8688 120.0417 120.1446 119.9308 119.9236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 15 15 9 9 15 15 13 13 27 27 28 28 31 31 32 32 2 2 11 11 21 21 2 2 2 9 9 9 21 21 21 2 2 22 22 23 23 3 3 7 7 8 8 9 9 1 1 2 2 12 12 17 17 12 12 16 16 14 14 29 29 14 14 30 30 16 16 33 33 17 17 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 15 15 13 13 15 15 13 13 13 13 15 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 11 21 9 11 21 10 22 23 10 22 23 1 14 1 14 7 10 4 6 5 10 3 6 4 10 4 10 3 4 3 4 3 10 3 10 3 10 24 25 26 24 25 26 24 25 26 9 13 9 13 9 13 8 13 8 13 4 5 4 5 16 17 16 17 18 29 18 29 19 30 19 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 4.3865 -115.8579 121.7688 -177.7173 62.0383 -60.3351 -3.9432 -123.9355 116.4269 178.2182 58.2259 -61.4116 1.6403 -178.9807 179.2718 -1.3492 179.6942 -1.1162 1.2965 -176.2715 175.8566 -1.1382 -0.1922 177.3584 160.0716 -23.0233 11.2692 -171.8257 -170.4283 11.794 -11.1534 171.0689 176.1101 -3.1713 -63.5764 117.1422 60.4292 -118.8523 -63.5139 56.5259 177.0337 -177.5986 -57.5588 62.9491 57.9657 178.0055 -61.4867 1.7781 -176.1897 120.1176 -57.8502 -117.1211 64.9111 -178.3616 -0.0919 0.924 179.1938 179.1424 2.3639 1.2881 -175.4904 -87.9228 89.866 92.7182 -89.493 178.1657 -1.127 0.3987 -178.894 -178.1606 1.2036 -0.3961 178.9681 -0.1221 -179.6879 179.1695 -0.3963 0.1169 179.7202 -179.2462 0.3571 -0.1534 -179.7847 179.4117 -0.2195 0.156 179.7873 -179.4465 0.1848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9950 LenP2D= 32237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00457 0.00476 0.00579 0.00909 0.01070 0.01257 0.01318 0.01521 0.01808 0.01839 0.01885 0.01942 0.01972 0.01978 0.02030 0.02102 0.02103 0.02107 0.02108 0.02111 0.02114 0.02153 0.02254 0.04211 0.04468 0.04633 0.05317 0.05679 0.05715 0.05873 0.06692 0.07167 0.08455 0.09276 0.13337 0.14916 0.15706 0.15863 0.15966 0.15999 0.16000 0.16002 0.16004 0.16012 0.16023 0.16045 0.16106 0.20449 0.21973 0.22042 0.23386 0.23643 0.23795 0.24401 0.24783 0.24938 0.25027 0.25037 0.25245 0.26322 0.28608 0.29069 0.30453 0.31092 0.31465 0.31817 0.32358 0.32427 0.32541 0.33388 0.33877 0.34227 0.34798 0.34854 0.34908 0.34931 0.35085 0.37645 0.39304 0.41677 0.41755 0.42409 0.45100 0.45608 0.45720 0.45793 0.45953 0.46156 0.46281 0.46660 0.46906 0.47759 0.47996 0.48938 0.50418 0.54241 0.56405 0.86370 RFO step: Lambda=-7.33713175D-07. 1 2 3 0.00199206 0.00000245 0.00000000 0.00001411 0.00001403 0.00001403 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.41373 2.83867 2.83100 2.62251 2.56634 2.61034 2.58953 2.59181 2.60843 1.91870 1.92364 2.60137 1.91922 1.92005 2.86406 2.91833 2.09200 2.85600 2.09514 2.09744 2.65565 2.68804 2.08310 2.08720 2.08621 2.85190 2.68077 2.68184 2.67013 2.07013 2.66536 2.06897 2.67181 2.07069 2.67513 2.07028 2.07066 1.97156 2.06760 2.20420 1.98299 2.04794 2.12722 2.06006 2.09505 2.08436 2.07270 2.12597 1.77915 1.97169 1.89109 1.98200 1.94584 1.89145 1.78245 1.92500 1.94745 1.98831 1.94857 1.87290 2.16185 2.18115 1.94010 1.94249 2.30060 2.03989 1.91567 1.93648 1.90495 1.90760 1.90506 1.89370 2.10825 2.09934 2.07559 2.03334 2.10080 2.14904 2.14890 2.05103 2.07958 2.21359 2.03175 2.03785 2.10071 2.09622 2.08539 2.10246 2.06796 2.11258 2.09723 2.09057 2.09534 2.09649 2.09165 2.09499 2.08941 2.09648 2.09719 0.12243 -2.01092 2.17641 -2.73872 1.41112 -0.68474 -0.12695 -2.24653 1.95675 2.70798 0.58840 -1.49151 -0.01568 3.12576 -2.83557 0.30587 3.13067 0.00422 -0.00163 3.13862 -3.13635 0.00426 -0.00252 3.14042 -3.10722 0.03538 -0.01026 3.13234 -3.13190 0.00849 -0.00874 3.13165 3.08746 -0.06744 -1.06947 2.05882 1.07319 -2.08170 -1.12003 0.99010 3.07599 -3.13523 -1.02510 1.06079 0.97563 3.08575 -1.11154 0.08006 -3.08428 2.15541 -1.00894 -2.00284 1.11600 3.12000 -0.00258 -0.00811 -3.13069 -3.11979 0.02076 -0.00197 3.13858 -2.38951 0.65918 0.75223 -2.48226 3.06280 -0.03385 0.01555 -3.08109 -3.08464 0.03690 -0.03213 3.08941 0.01041 -3.12107 3.10733 -0.02415 0.02274 -3.13091 -3.09827 0.03126 -0.02002 3.13637 3.11143 -0.01536 0.00351 3.13030 -3.12600 0.00079 -0.00037 0.00000 0.00002 0.00005 -0.00010 -0.00002 0.00001 0.00003 0.00004 0.00005 0.00002 -0.00008 0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00006 0.00001 0.00003 0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00019 0.00022 0.00001 -0.00007 -0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00005 0.00002 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 -0.00009 -0.00008 0.00016 -0.00002 0.00004 -0.00002 0.00017 -0.00016 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00004 -0.00004 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00005 -0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00007 0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00029 0.00001 0.00011 0.00011 -0.00008 0.00005 0.00012 0.00006 0.00008 0.00006 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00010 -0.00001 -0.00006 0.00000 -0.00002 0.00004 -0.00009 0.00007 -0.00001 -0.00002 0.00007 0.00001 -0.00009 0.00000 0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00029 0.00009 0.00005 -0.00007 -0.00024 0.00014 -0.00036 0.00001 0.00018 -0.00019 0.00000 -0.00010 -0.00001 -0.00002 0.00000 0.00011 -0.00004 -0.00012 0.00009 0.00010 -0.00009 0.00005 0.00003 -0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00008 0.00006 0.00018 -0.00016 -0.00015 -0.00002 -0.00002 0.00021 -0.00020 0.00004 0.00004 -0.00009 -0.00030 0.00019 0.00007 -0.00002 0.00006 -0.00004 -0.00001 -0.00002 0.00003 -0.00007 0.00014 -0.00007 -0.00005 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00039 0.00046 0.00039 -0.00103 -0.00096 -0.00103 -0.00042 -0.00046 -0.00051 0.00115 0.00112 0.00107 0.00118 0.00028 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0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00094 0.00123 0.00119 -0.00066 -0.00038 -0.00042 -0.00146 -0.00175 -0.00192 0.00003 -0.00026 -0.00043 0.00043 -0.00138 -0.00119 -0.00300 0.00024 -0.00092 0.00041 0.00071 0.00035 -0.00093 0.00049 0.00019 0.00014 0.00146 -0.00061 0.00070 -0.00402 -0.00375 0.00291 0.00317 -0.00099 0.00003 -0.00122 -0.00021 -0.00117 -0.00016 0.00073 0.00046 0.00083 0.00090 0.00063 0.00100 0.00078 0.00051 0.00088 0.00146 0.00091 0.00140 0.00085 0.00163 0.00108 0.00006 0.00052 -0.00097 -0.00052 0.00104 -0.00032 0.00047 -0.00089 -0.00128 -0.00236 0.00053 -0.00056 -0.00072 -0.00056 0.00041 0.00056 0.00019 0.00052 -0.00082 -0.00049 0.00014 0.00020 -0.00001 0.00005 0.00067 0.00041 0.00034 0.00008 -0.00029 -0.00006 -0.00034 -0.00012 -0.00011 -0.00034 0.00015 -0.00008 2.41338 2.83861 2.83099 2.62241 2.56623 2.61031 2.58962 2.59200 2.60848 1.91879 1.92364 2.60123 1.91925 1.92002 2.86400 2.91818 2.09197 2.85596 2.09504 2.09749 2.65566 2.68795 2.08318 2.08724 2.08622 2.85192 2.68077 2.68175 2.67016 2.07009 2.66545 2.06895 2.67183 2.07069 2.67508 2.07028 2.07067 1.97145 2.06721 2.20512 1.98308 2.04771 2.12702 2.06061 2.09466 2.08432 2.07311 2.12569 1.77919 1.97156 1.89117 1.98180 1.94601 1.89150 1.78241 1.92484 1.94747 1.98864 1.94819 1.87311 2.16198 2.18108 1.94005 1.94246 2.30059 2.03992 1.91562 1.93651 1.90544 1.90739 1.90476 1.89374 2.10802 2.09919 2.07597 2.03339 2.10094 2.14885 2.14939 2.05048 2.07956 2.21363 2.03188 2.03768 2.10071 2.09635 2.08526 2.10250 2.06799 2.11253 2.09723 2.09059 2.09532 2.09646 2.09167 2.09498 2.08941 2.09652 2.09716 0.12337 -2.00969 2.17760 -2.73939 1.41074 -0.68516 -0.12841 -2.24828 1.95483 2.70801 0.58814 -1.49194 -0.01525 3.12438 -2.83676 0.30287 3.13091 0.00330 -0.00122 3.13933 -3.13601 0.00333 -0.00202 3.14061 -3.10708 0.03684 -0.01087 3.13305 -3.13592 0.00474 -0.00584 3.13482 3.08647 -0.06741 -1.07069 2.05861 1.07202 -2.08186 -1.11930 0.99056 3.07682 -3.13432 -1.02447 1.06179 0.97641 3.08626 -1.11066 0.08152 -3.08337 2.15681 -1.00808 -2.00121 1.11708 3.12006 -0.00206 -0.00908 -3.13121 -3.11875 0.02043 -0.00150 3.13769 -2.39079 0.65682 0.75276 -2.48282 3.06208 -0.03441 0.01596 -3.08053 -3.08445 0.03741 -0.03294 3.08892 0.01055 -3.12087 3.10732 -0.02410 0.02342 -3.13050 -3.09793 0.03134 -0.02031 3.13631 3.11109 -0.01548 0.00340 3.12996 -3.12585 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000047 0.008918 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.090197e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 14 14 16 16 17 17 18 18 19 19 20 12 7 8 12 9 15 13 15 13 27 28 15 31 32 9 11 21 10 22 23 10 13 24 25 26 14 16 17 18 29 19 30 20 33 20 34 35 1.2773 1.5022 1.4981 1.3878 1.358 1.3813 1.3703 1.3715 1.3803 1.0153 1.0179 1.3766 1.0156 1.016 1.5156 1.5443 1.107 1.5113 1.1087 1.1099 1.4053 1.4224 1.1023 1.1045 1.104 1.5092 1.4186 1.4192 1.413 1.0955 1.4105 1.0949 1.4139 1.0958 1.4156 1.0955 1.0957 -DE/DX = -0.0004|-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 = 0.0001|-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 = -0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 7 8 9 13 13 13 27 15 15 31 2 2 2 9 9 11 2 2 2 10 10 22 3 3 7 8 8 9 7 7 7 24 24 25 1 1 2 4 4 5 12 12 16 3 3 4 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 12 12 15 15 27 28 28 31 32 32 9 11 21 11 21 21 10 22 23 22 23 23 7 10 10 9 13 13 24 25 26 25 26 26 2 14 14 5 10 10 16 17 17 4 6 6 18 29 29 19 30 30 20 33 33 20 34 34 19 35 35 112.9619 118.4647 126.2915 113.6169 117.3381 121.8808 118.0325 120.0373 119.4252 118.757 121.809 101.9378 112.9694 108.3516 113.5604 111.4884 108.3719 102.1266 110.2946 111.5807 113.9217 111.6451 107.3091 123.8649 124.9709 111.1594 111.2965 131.8147 116.8772 109.76 110.9521 109.1453 109.2974 109.1522 108.5009 120.794 120.2833 118.9226 116.502 120.367 123.1309 123.1229 117.5156 119.1512 126.8292 116.4105 116.7603 120.3618 120.1046 119.4839 120.4623 118.4853 121.0421 120.1624 119.781 120.0541 120.12 119.8426 120.0339 119.7146 120.1195 120.1604 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 15 15 9 9 15 15 13 13 27 27 28 28 31 31 32 32 2 2 11 11 21 21 2 2 2 9 9 9 21 21 21 2 2 22 22 23 23 3 3 7 7 8 8 9 9 1 1 2 2 12 12 17 17 12 12 16 16 14 14 29 29 14 14 30 30 16 16 33 33 17 17 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 15 15 13 13 15 15 13 13 13 13 15 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 11 21 9 11 21 10 22 23 10 22 23 1 14 1 14 7 10 4 6 5 10 3 6 4 10 4 10 3 4 3 4 3 10 3 10 3 10 24 25 26 24 25 26 24 25 26 9 13 9 13 9 13 8 13 8 13 4 5 4 5 16 17 16 17 18 29 18 29 19 30 19 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 7.0145 -115.2171 124.6992 -156.9173 80.851 -39.2327 -7.2734 -128.7166 112.1134 155.156 33.7129 -85.4572 -0.8984 179.093 -162.4662 17.5253 179.3741 0.2418 -0.0936 179.8294 -179.6999 0.244 -0.1443 179.9329 -178.0305 2.0272 -0.5878 179.4699 -179.4444 0.4866 -0.5008 179.4302 176.8986 -3.8638 -61.276 117.9617 61.4895 -119.2729 -64.1729 56.7286 176.2411 -179.6352 -58.7338 60.7787 55.8992 176.8007 -63.6868 4.5874 -176.7165 123.4961 -57.8078 -114.7541 63.9421 178.7626 -0.148 -0.4649 -179.3754 -178.7509 1.1892 -0.1128 179.8273 -136.9089 37.7682 43.0996 -142.2233 175.4853 -1.9393 0.891 -176.5336 -176.7368 2.1141 -1.8407 177.0102 0.5963 -178.8241 178.0369 -1.3836 1.3031 -179.3878 -177.518 1.791 -1.147 179.7008 178.2719 -0.8803 0.2011 179.3529 -179.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 254.18269999999984 AuxInfo=1/0/N:11,20,18,19,16,17,8,7,14,10,9,13,12,15,5,6,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s8s9;s7;s1s2;s4s5s10;s12;s3s4s6;s14;s14;s16;s17;s18s19;s7;s8;s8;s11;s11;s11;s5;s5;s16;s17;s6;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272737 0.000000 5.372805 3.659114 0.000000 6.883790 4.707534 2.477668 0.000000 6.790852 4.539378 4.218967 2.355910 0.000000 7.738511 5.908861 2.369881 2.359647 4.715429 0.000000 2.836102 1.506185 2.540218 4.286205 4.885283 4.905494 0.000000 3.670108 1.502350 3.690007 3.867046 3.154110 5.581135 2.502118 0.000000 4.264055 2.353349 1.342329 2.771730 3.720283 3.561711 1.523988 2.401300 0.000000 4.604271 2.351347 2.438685 2.423191 2.461092 4.104955 2.426083 1.496592 1.416885 0.000000 3.069311 2.515638 3.165343 5.110354 5.885133 5.373252 1.522983 3.562510 2.528943 3.499541 0.000000 1.220241 1.391386 4.960626 6.089750 5.715210 7.261281 2.541606 2.565766 3.700703 3.704792 3.136057 0.000000 6.005656 3.743231 2.831491 1.383915 1.390518 3.610776 3.740016 2.644266 2.418647 1.407273 4.713002 5.067737 0.000000 2.403953 2.447089 6.085313 6.749918 5.836406 8.263783 3.873146 2.898654 4.756483 4.339397 4.503694 1.501940 5.536049 0.000000 6.566474 4.612619 1.403332 1.379564 3.607922 1.381052 3.768559 4.203639 2.310825 2.725039 4.432777 5.987695 2.356644 6.920524 0.000000 3.265154 3.315977 6.817343 7.316044 6.230741 8.918886 4.694808 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3.993858 4.585360 4.685922 3.802433 0.000000 4.290309 2.167809 4.376397 4.320279 3.312197 6.125887 3.203898 1.109919 3.133739 2.180257 3.907811 3.094223 3.075574 3.258402 4.771563 2.875433 4.568403 4.006546 5.346260 5.118566 4.108047 1.787006 0.000000 2.764723 2.829290 4.189061 6.151829 6.767617 6.423315 2.179700 4.123776 3.500457 4.375214 1.102329 3.058501 5.680479 4.386010 5.479880 4.975732 5.396225 6.326972 6.665689 7.068093 2.468248 4.967302 4.416923 0.000000 3.948044 2.790969 3.483910 5.038203 5.626257 5.509890 2.196518 3.503002 2.825579 3.491628 1.104499 3.648777 4.593611 4.792012 4.524652 4.971699 6.067122 6.336848 7.228532 7.347708 3.093139 4.562032 3.518911 1.799933 0.000000 4.097832 3.477368 2.929926 5.147224 6.328316 4.920161 2.173005 4.415524 2.813209 4.028799 1.103975 4.230618 5.063529 5.650159 4.211447 6.197980 6.713763 7.603974 8.029566 8.421856 2.511263 5.367344 4.806812 1.797886 1.792350 0.000000 6.562515 4.393286 4.850923 3.278966 1.015333 5.608803 5.024943 2.915607 4.094910 2.714275 6.064793 5.409961 2.101570 5.467847 4.432883 5.163276 6.430841 5.886194 7.011122 6.768671 5.736265 2.778378 2.891355 6.832525 5.768423 6.657446 0.000000 7.752835 5.540090 4.744617 2.491888 1.017948 4.717962 5.757857 4.198957 4.473991 3.363963 6.733581 6.719246 2.064516 7.020642 3.857325 6.829970 7.989445 7.629823 8.669334 8.507007 6.422892 4.246334 4.295335 7.661230 6.451210 7.076059 1.761204 0.000000 3.921372 2.887233 6.166963 6.491811 5.385874 8.159716 4.249699 2.784225 4.844702 4.204532 4.630187 2.810815 5.249273 2.184358 6.810951 1.095465 3.442584 2.172598 3.920468 3.438430 4.956787 2.966408 2.200102 4.623272 4.283610 5.714646 4.756642 6.355806 0.000000 2.647320 3.901578 7.097175 8.042613 7.439903 9.247590 4.902509 4.652971 5.920987 5.801696 5.775959 2.665562 7.011040 2.166758 8.019546 3.430962 1.094853 3.918353 2.186481 3.447580 4.608937 4.220176 5.196326 5.369787 6.284468 6.640613 6.960730 8.399066 4.336850 0.000000 8.419480 6.662028 3.271331 2.516180 4.743137 1.015608 5.768555 6.186880 4.361179 4.675693 6.312263 7.952298 3.879518 8.999501 2.073681 9.311150 9.996265 10.526816 11.126767 11.371895 6.093054 6.723845 6.667426 7.374098 6.361710 5.894188 5.734322 4.561709 8.782934 10.002468 0.000000 7.581765 6.165873 2.503912 3.261851 5.587714 1.016045 4.971605 6.100670 3.846471 4.673921 5.304781 7.357902 4.402323 8.607093 2.067154 9.093215 9.579298 10.415043 10.833656 11.216428 5.131670 6.764893 6.681670 6.293728 5.549977 4.662574 6.477845 5.698152 8.600232 9.460745 1.775279 0.000000 5.726690 5.172729 8.513708 8.504966 6.916245 10.401056 6.629880 4.879382 7.175154 6.336379 7.089443 4.746054 7.164766 3.447057 9.031714 2.176051 3.919754 1.095761 3.441059 2.179787 7.200839 4.589598 4.305390 6.959785 6.757996 8.184203 6.045714 7.784130 2.496493 5.013546 10.933332 10.925957 0.000000 4.964588 5.812645 9.219155 9.739830 8.604857 11.279741 7.081538 6.143885 7.950658 7.494959 7.908792 4.677659 8.538120 3.446776 9.979296 3.921152 2.174267 3.440553 1.095544 2.180976 6.981047 5.478972 6.384671 7.504171 8.197202 8.878894 7.887636 9.516007 5.015907 2.520397 11.937486 11.623475 4.347901 0.000000 6.129945 6.290592 9.801839 9.935153 8.383957 11.772574 7.754440 6.231906 8.452634 7.709354 8.426379 5.441980 8.602432 3.936188 10.403840 3.443109 3.442010 2.180479 2.182503 1.095748 8.005036 5.627353 6.043410 8.131533 8.382688 9.501915 7.501125 9.251150 4.342248 4.355899 12.339988 12.250493 2.512530 2.514481 0.000000 0.7377739 0.1797118 0.1543246 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9905 LenP2D= 32047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.43D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -889.989981917267 -889.945986545456 0.043995371811 -890.209180947677 -0.263194402221 -890.124701086662 0.084479861015 -890.318346053776 -0.193644967113 -890.347650342704 -0.029304288928 -890.348212368006 -0.000562025301 -890.348569653806 -0.000357285800 -890.348586788614 -0.000017134808 -890.348588880924 -0.000002092310 -890.348666406803 -0.000077525879 -890.348666726038 -0.000000319235 -890.348666648299 0.000000077739 -890.348666881250 -0.000000232951 -890.348666893646 -0.000000012396 -890.348666894514 -0.000000000868 -890.348666894648 -0.000000000134 -890.348666894657 -0.000000000009 -890.348666894677 -0.000000000020 -890.348666895 19 8.865309385686e+02 -5.031464664989e+03 1.776233725775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01666389e-01 -2.07007298e+00 -4.70207629e-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 35 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016973293 0.071212976 0.012208904 -0.007467088 -0.010276699 -0.002895667 -0.021142265 -0.003273674 -0.000293591 0.001845099 0.007230466 0.001967813 -0.002941174 0.008408681 -0.004280425 0.006836441 -0.001364911 0.004508894 0.003018790 -0.003998416 0.010012923 0.009329463 -0.000079690 0.002307503 0.008967024 -0.011874819 0.002267794 0.001015585 0.012459398 0.000817175 0.002950860 0.015379809 -0.004006887 -0.026424042 -0.057823148 -0.007737232 -0.014810622 -0.005879996 0.003528283 -0.008989426 0.007046140 0.000279532 0.013446468 0.002002277 -0.004177944 -0.001200815 0.001966254 -0.006544163 -0.001861847 -0.000300751 0.006959635 0.004373847 -0.001289315 -0.009693990 0.003681069 -0.004400488 0.009051189 0.008621255 -0.007563141 -0.000920668 -0.000655872 -0.002635689 -0.008930408 0.000500333 -0.000561725 -0.003353046 0.001694616 -0.001609971 0.001497892 -0.000022853 -0.000394932 0.001433730 -0.000495308 -0.005788816 -0.004161398 -0.004199866 0.000463562 0.001637016 0.012851788 -0.001946973 -0.000469584 -0.008427798 -0.002355407 0.001917765 -0.001616799 0.002060766 -0.003045673 -0.001764984 0.000915022 0.003261465 -0.002653778 -0.008824196 -0.002215075 0.001327157 0.009073638 -0.000102773 0.002066974 -0.000911344 -0.004103740 0.001743574 -0.002145962 0.003639612 0.003430903 -0.002918923 -0.000364861 0.071212976 0.011163456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.362227394267 -890.362477728815 -0.000250334548 -890.362476935762 0.000000793053 -890.362478607311 -0.000001671549 -890.362372020726 0.000106586585 -890.362371421340 0.000000599387 -890.362372446880 -0.000001025540 -890.362372628802 -0.000000181922 -890.362372699939 -0.000000071137 -890.362372701867 -0.000000001928 -890.362372701980 -0.000000000113 -890.362372702032 -0.000000000051 -890.362372701997 0.000000000034 -890.362372702 13 8.860782010136e+02 -5.010901585992e+03 1.766271966959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724646 -14.031394 -14.025655 -14.010951 -13.990899 -13.987551 -10.000756 -9.993805 -9.993757 -9.954547 -9.946404 -9.941131 -9.922918 -9.917118 -9.915772 -9.915427 -9.913063 -9.912436 -9.911199 -9.878330 -0.939364 -0.919624 -0.864604 -0.863299 -0.818026 -0.791696 -0.783909 -0.723849 -0.705071 -0.684823 -0.681897 -0.634046 -0.607636 -0.578737 -0.577161 -0.554898 -0.544287 -0.521152 -0.503123 -0.492179 -0.477381 -0.463802 -0.440092 -0.435567 -0.428541 -0.417065 -0.411939 -0.403814 -0.391444 -0.389074 -0.386159 -0.378913 -0.375431 -0.355845 -0.348501 -0.337322 -0.327729 -0.321558 -0.318911 -0.309678 -0.306865 -0.302818 -0.267442 -0.251947 -0.234380 -0.233877 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13252 0.85919 0.97047 0.87485 1.30261 1.04198 1.02865 0.44996 0.26579 0.35445 1.15926 0.83100 0.82188 0.71751 0.96338 0.94748 1.14711 0.11840 0.11305 0.38402 1.15969 0.83037 0.87963 0.74401 0.93176 1.08373 0.93206 -0.05208 0.25846 0.30418 1.15963 0.83049 0.87449 0.71876 1.00939 1.01375 0.94186 0.11960 0.13737 0.30945 1.15906 0.83134 0.81803 0.74266 0.99253 0.96966 1.19267 0.19538 0.21254 0.52692 1.15906 0.83136 0.82175 0.72447 0.95636 1.01017 1.19042 0.18602 0.19405 0.51760 1.17435 0.81402 0.73279 0.61256 0.77803 0.86943 0.95048 0.02107 0.01287 0.14933 1.17429 0.81415 0.72842 0.68254 0.89631 0.80101 0.94692 0.10414 0.10211 0.19591 1.17442 0.81380 0.76591 0.42985 0.89161 0.91490 0.75654 -0.06177 0.06251 0.21458 1.17417 0.81398 0.73819 0.39250 0.87637 0.90646 0.87555 -0.06566 -0.02817 0.23626 1.17424 0.81429 0.72710 0.69255 0.94279 0.88284 0.88572 0.22901 0.17723 0.16822 1.17450 0.81400 0.78680 0.27169 0.87670 0.85586 0.76841 0.08616 0.06763 0.16623 1.17442 0.81403 0.77418 0.27358 0.90240 0.86400 0.77923 0.05880 0.05014 0.16812 1.17436 0.81389 0.75466 0.45509 0.87742 0.81894 0.90576 0.01109 0.11176 -0.18568 1.17444 0.81425 0.78326 0.24461 0.86376 0.87478 0.78849 0.03650 0.27875 0.18896 1.17438 0.81400 0.75260 0.54594 0.89567 0.80663 0.91046 0.10025 0.17983 0.14118 1.17441 0.81400 0.75533 0.56319 0.87008 0.81320 0.92009 0.08204 0.17399 0.20062 1.17441 0.81414 0.75435 0.52639 0.87768 0.81138 0.91670 0.03567 0.21210 0.13137 1.17442 0.81415 0.75556 0.52661 0.88757 0.80828 0.90900 0.11424 0.15044 0.08481 1.17443 0.81416 0.75732 0.52952 0.89338 0.81114 0.89337 0.16058 0.19916 -0.00349 0.50721 0.21541 0.51024 0.24608 0.51412 0.26426 0.50822 0.23486 0.50955 0.28236 0.50734 0.25609 0.49462 0.18171 0.48718 0.18249 0.51709 0.24728 0.51169 0.22111 0.48981 0.18474 0.48877 0.18145 0.51600 0.25506 0.51554 0.25329 0.51564 0.25308 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 35 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.280474 -0.203086 -0.071811 -0.114781 -0.640787 -0.591246 -0.114940 -0.445828 0.037666 0.080348 -0.693992 0.132026 0.141097 0.262686 -0.047807 -0.320951 -0.366951 -0.254204 -0.225078 -0.229590 0.277380 0.243681 0.221624 0.256921 0.208088 0.236572 0.323663 0.330324 0.235631 0.267195 0.325450 0.329786 0.228935 0.231172 0.231281 0.00000 -3.88475218e-01 -2.08577917e+00 -7.98009535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9874 -5.3015 -2.0283 5.7615 -97.7343 -113.6456 -114.9796 -8.9002 -1.8528 1.1491 11.0522 -4.8591 -6.1931 -8.9002 -1.8528 1.1491 -76.5442 -52.9852 4.9411 -30.6661 -29.5315 25.3295 26.5596 -3.7134 -26.2100 -6.3274 -5582.9591 -1395.9389 -481.3641 -245.5085 -168.6695 95.2297 -79.9367 -147.0279 -108.6206 -1407.8152 -1240.2786 -352.3144 2.9618 -63.3131 -8.7240 0 -890.3623727 4.295E-9 8.159E-5 8.2170638,-3.6126213,-4.6044425,-6.6170439,-1.3775183,0.8543255 C01 [X(C14H15N5O1)] -0.3884752 -2.0857792 -0.7980095 @ -0.000052335 -0.000346263 -0.000119933 0.000023132 -0.000178766 0.000053059 0.000073195 -0.000061921 0.000015079 -0.000062457 -0.000075411 -0.000050061 -0.000083337 0.000027333 0.000002192 0.000162206 -0.000016447 0.000085352 0.000106684 0.000054642 0.000031472 -0.000062557 0.000006882 -0.000022954 -0.000118814 0.000100747 -0.000099709 -0.000008488 -0.000064098 -0.000020743 -0.000055416 -0.000100281 0.000084796 0.000060297 0.000520933 0.000095754 0.000079996 0.000123994 0.000112619 -0.000051133 -0.000145627 -0.000016245 -0.000024377 0.000047092 0.000021279 0.000042464 0.000019772 0.000020737 -0.000041148 0.000095210 -0.000019797 -0.000015134 0.000001707 -0.000017151 0.000036304 -0.000032301 0.000010172 0.000001061 0.000012317 0.000024387 -0.000020350 -0.000002595 0.000000045 -0.000004603 0.000023641 -0.000014368 -0.000041642 -0.000008535 0.000000867 0.000002847 0.000018027 -0.000008370 0.000003716 -0.000005601 -0.000024058 0.000010170 0.000038247 -0.000007802 0.000050887 -0.000023603 -0.000007070 0.000017613 -0.000045095 -0.000033406 0.000025239 0.000004947 -0.000006390 0.000005594 0.000008605 -0.000003704 -0.000031917 0.000009926 -0.000049902 -0.000049195 -0.000012527 -0.000035861 0.000009785 0.000009732 -0.000007638 0.000002887 -0.000005762 0.000004662 0.000008824 0.000001081 0.000002693 254.18269999999984 AuxInfo=1/0/N:11,20,18,19,16,17,8,7,14,10,9,13,12,15,5,6,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s8s9;s7;s1s2;s4s5s10;s12;s3s4s6;s14;s14;s16;s17;s18s19;s7;s8;s8;s11;s11;s11;s5;s5;s16;s17;s6;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000267674 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.18269999999984 0 1 AuxInfo=1/0/N:11,20,18,19,16,17,8,7,14,10,9,13,12,15,5,6,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s8s9;s7;s1s2;s4s5s10;s12;s3s4s6;s14;s14;s16;s17;s18s19;s7;s8;s8;s11;s11;s11;s5;s5;s16;s17;s6;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5678.inp" -scrdir="/scratch/" chk=000267674-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 000267674 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000484 0.000095 0.046349 0.012400 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.103458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.1889811087 230 540 230 71 71 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 35 35 35 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 0 254.18269999999984 AuxInfo=1/0/N:11,20,18,19,16,17,8,7,14,10,9,13,12,15,5,6,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s8s9;s7;s1s2;s4s5s10;s12;s3s4s6;s14;s14;s16;s17;s18s19;s7;s8;s8;s11;s11;s11;s5;s5;s16;s17;s6;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317832 0.000000 5.219613 3.662450 0.000000 6.752205 4.693542 2.461795 0.000000 6.770514 4.550133 4.210012 2.339050 0.000000 7.536156 5.885092 2.344066 2.340143 4.679041 0.000000 2.766736 1.502158 2.536769 4.259273 4.874892 4.876354 0.000000 3.709996 1.498100 3.717747 3.883514 3.184736 5.586202 2.501324 0.000000 4.152404 2.344221 1.358048 2.751430 3.703195 3.546332 1.515597 2.408689 0.000000 4.543598 2.340873 2.450901 2.423209 2.464733 4.095866 2.410300 1.511331 1.405309 0.000000 3.280918 2.540066 3.176657 5.115174 5.889462 5.378878 1.544314 3.581584 2.559892 3.525841 0.000000 1.277289 1.387773 4.880055 6.015647 5.714204 7.148467 2.483860 2.575138 3.626514 3.658959 3.257394 0.000000 5.943392 3.750610 2.831048 1.370322 1.380325 3.585081 3.732338 2.678454 2.409490 1.422448 4.738483 5.037515 0.000000 2.419328 2.495849 6.115869 6.833078 6.015312 8.282156 3.873799 3.031024 4.789916 4.432187 4.617288 1.509158 5.666663 0.000000 6.391847 4.590258 1.381330 1.371525 3.586685 1.376586 3.737166 4.211715 2.292470 2.719301 4.427237 5.886574 2.342025 6.955318 0.000000 3.621857 3.084558 6.615131 7.000690 5.848275 8.670076 4.546950 3.138839 5.259883 4.644246 5.109407 2.574824 5.732073 1.418602 7.307380 0.000000 2.914771 3.676839 7.138104 7.870821 7.015914 9.281379 4.920339 4.220103 5.864487 5.544998 5.744929 2.504104 6.724833 1.419169 7.984796 2.447004 0.000000 4.791034 4.467010 7.957012 8.136461 6.706030 9.940481 5.944980 4.356927 6.600376 5.860848 6.511235 3.860416 6.812359 2.456674 8.567151 1.412971 2.824237 0.000000 4.283911 4.890478 8.389415 8.884900 7.732321 10.468387 6.231487 5.181950 7.084464 6.588125 7.021062 3.812579 7.655023 2.456214 9.142269 2.825620 1.410450 2.446869 0.000000 5.062853 5.213220 8.753923 9.006425 7.595059 10.770129 6.667636 5.241283 7.404915 6.726501 7.352604 4.346553 7.696032 2.840440 9.405510 2.450107 2.448927 1.413859 1.415619 0.000000 2.486696 2.128185 2.897379 4.816710 5.570048 5.165545 1.107040 3.253751 2.179859 3.161634 2.165209 2.630105 4.408202 4.093722 4.158733 5.044552 4.872582 6.395450 6.257008 6.913371 0.000000 3.945412 2.150747 4.463117 4.350031 3.261283 6.196974 3.299688 1.108701 3.211457 2.207311 4.535493 2.776576 3.077354 2.822793 4.836677 2.991690 3.759151 3.993859 4.585360 4.685922 3.802433 0.000000 4.290309 2.167808 4.376397 4.320279 3.312197 6.125887 3.203897 1.109919 3.133738 2.180256 3.907810 3.094222 3.075574 3.258402 4.771563 2.875433 4.568403 4.006547 5.346260 5.118566 4.108046 1.787007 0.000000 2.764723 2.829289 4.189060 6.151829 6.767617 6.423315 2.179700 4.123777 3.500457 4.375214 1.102328 3.058502 5.680479 4.386010 5.479880 4.975733 5.396226 6.326972 6.665689 7.068094 2.468249 4.967302 4.416922 0.000000 3.948044 2.790969 3.483910 5.038203 5.626257 5.509890 2.196518 3.503002 2.825579 3.491628 1.104498 3.648778 4.593611 4.792012 4.524652 4.971699 6.067122 6.336848 7.228532 7.347708 3.093139 4.562032 3.518911 1.799932 0.000000 4.097832 3.477368 2.929926 5.147224 6.328317 4.920161 2.173006 4.415525 2.813210 4.028800 1.103975 4.230618 5.063529 5.650159 4.211447 6.197981 6.713763 7.603975 8.029566 8.421856 2.511263 5.367344 4.806812 1.797886 1.792351 0.000000 6.562516 4.393287 4.850923 3.278966 1.015333 5.608803 5.024943 2.915607 4.094910 2.714275 6.064793 5.409961 2.101570 5.467847 4.432882 5.163276 6.430841 5.886195 7.011121 6.768671 5.736265 2.778378 2.891356 6.832525 5.768423 6.657446 0.000000 7.752835 5.540090 4.744616 2.491888 1.017947 4.717962 5.757857 4.198957 4.473990 3.363962 6.733580 6.719245 2.064516 7.020642 3.857324 6.829969 7.989445 7.629823 8.669333 8.507006 6.422891 4.246334 4.295335 7.661229 6.451210 7.076059 1.761204 0.000000 3.921372 2.887233 6.166963 6.491811 5.385874 8.159716 4.249699 2.784225 4.844703 4.204532 4.630186 2.810816 5.249273 2.184358 6.810950 1.095465 3.442585 2.172598 3.920468 3.438430 4.956788 2.966409 2.200102 4.623272 4.283610 5.714646 4.756642 6.355806 0.000000 2.647319 3.901577 7.097175 8.042613 7.439902 9.247590 4.902508 4.652970 5.920987 5.801696 5.775958 2.665561 7.011039 2.166758 8.019545 3.430961 1.094853 3.918353 2.186482 3.447580 4.608936 4.220175 5.196325 5.369787 6.284468 6.640612 6.960730 8.399065 4.336850 0.000000 8.419481 6.662029 3.271331 2.516180 4.743138 1.015608 5.768555 6.186881 4.361178 4.675694 6.312263 7.952298 3.879518 8.999501 2.073682 9.311150 9.996266 10.526817 11.126767 11.371895 6.093054 6.723845 6.667426 7.374097 6.361711 5.894189 5.734322 4.561709 8.782934 10.002468 0.000000 7.581765 6.165873 2.503912 3.261850 5.587714 1.016044 4.971605 6.100670 3.846471 4.673921 5.304782 7.357902 4.402322 8.607093 2.067154 9.093215 9.579298 10.415043 10.833656 11.216428 5.131669 6.764892 6.681670 6.293727 5.549977 4.662574 6.477845 5.698151 8.600231 9.460744 1.775279 0.000000 5.726690 5.172729 8.513709 8.504967 6.916245 10.401056 6.629880 4.879382 7.175154 6.336379 7.089443 4.746054 7.164766 3.447057 9.031713 2.176051 3.919754 1.095760 3.441058 2.179787 7.200839 4.589599 4.305390 6.959786 6.757996 8.184204 6.045714 7.784130 2.496494 5.013545 10.933332 10.925957 0.000000 4.964589 5.812645 9.219156 9.739831 8.604857 11.279741 7.081539 6.143885 7.950659 7.494960 7.908792 4.677659 8.538120 3.446776 9.979296 3.921153 2.174267 3.440554 1.095545 2.180976 6.981047 5.478972 6.384672 7.504172 8.197202 8.878894 7.887637 9.516007 5.015908 2.520397 11.937487 11.623475 4.347902 0.000000 6.129945 6.290592 9.801840 9.935153 8.383957 11.772574 7.754439 6.231905 8.452635 7.709354 8.426378 5.441979 8.602431 3.936188 10.403839 3.443109 3.442010 2.180479 2.182503 1.095748 8.005036 5.627353 6.043410 8.131533 8.382688 9.501915 7.501125 9.251150 4.342248 4.355899 12.339989 12.250493 2.512529 2.514481 0.000000 C14H15N5O 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 0 254.18269999999984 AuxInfo=1/0/N:11,20,18,19,16,17,8,7,14,10,9,13,12,15,5,6,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:35O1NN2N2NNCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s8s9;s7;s1s2;s4s5s10;s12;s3s4s6;s14;s14;s16;s17;s18s19;s7;s8;s8;s11;s11;s11;s5;s5;s16;s17;s6;s6;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7377738 0.1797118 0.1543246 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= 11325 NPrTT= 58435 LenC2= 9905 LenP2D= 32047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.43D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -890.010093316006 -889.896850512696 0.113242803310 -890.179336115149 -0.282485602453 -890.271896126083 -0.092560010934 -890.355239355763 -0.083343229680 -890.361120211057 -0.005880855294 -890.362076215151 -0.000956004094 -890.362234979923 -0.000158764772 -890.362253558908 -0.000018578985 -890.362375236306 -0.000121677398 -890.362375006464 0.000000229842 -890.362375770944 -0.000000764479 -890.362375885522 -0.000000114578 -890.362375954793 -0.000000069271 -890.362375958845 -0.000000004052 -890.362375959146 -0.000000000301 -890.362375959230 -0.000000000084 -890.362375959216 0.000000000014 -890.362375959 18 8.860782206241e+02 -5.010901641792e+03 1.766272064100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036412. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.43D+02 9.84D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.78D+02 2.31D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.28D-01 6.43D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.19D-04 1.06D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.82D-08 1.71D-05. 13 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.37D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.05D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.967 23.527 187.168 -5.471 15.382 119.748 428.204 58.726 401.699 -16.302 62.653 225.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2704.100S Fri Mar 2 08:27:41 2018 -18.72464 -14.03139 -14.02565 -14.01095 -13.99090 -13.98756 -10.00075 -9.99380 -9.99376 -9.95454 -9.94641 -9.94114 -9.92290 -9.91711 -9.91577 -9.91543 -9.91306 -9.91243 -9.91119 -9.87833 -0.93936 -0.91962 -0.86460 -0.86330 -0.81803 -0.79170 -0.78392 -0.72385 -0.70507 -0.68482 -0.68189 -0.63405 -0.60764 -0.57874 -0.57716 -0.55489 -0.54428 -0.52115 -0.50313 -0.49218 -0.47739 -0.46381 -0.44009 -0.43557 -0.42854 -0.41706 -0.41193 -0.40381 -0.39144 -0.38908 -0.38616 -0.37890 -0.37543 -0.35585 -0.34849 -0.33732 -0.32773 -0.32156 -0.31891 -0.30968 -0.30686 -0.30282 -0.26744 -0.25195 -0.23437 -0.23387 -0.21691 -0.20417 -0.20128 -0.19337 -0.18737 -0.06634 -0.04731 -0.04479 -0.02466 0.00234 0.03434 0.07108 0.07479 0.08543 0.08913 0.09497 0.09927 0.10910 0.11686 0.11917 0.12349 0.12954 0.13515 0.14521 0.14970 0.15474 0.16123 0.16622 0.17483 0.18881 0.19177 0.19596 0.20602 0.20804 0.21346 0.21476 0.22066 0.22763 0.24027 0.24366 0.25266 0.26175 0.27000 0.27274 0.27439 0.27794 0.29259 0.29818 0.30916 0.31162 0.32179 0.32686 0.33572 0.33743 0.34316 0.34959 0.35836 0.36315 0.36907 0.37427 0.38091 0.38257 0.38833 0.39222 0.40506 0.40576 0.41091 0.41543 0.41873 0.42744 0.43269 0.43915 0.45043 0.45677 0.46126 0.47104 0.48033 0.48851 0.50812 0.51200 0.52569 0.53536 0.54616 0.55350 0.56724 0.57979 0.58561 0.60233 0.60381 0.60873 0.62273 0.63510 0.64691 0.66224 0.68020 0.68115 0.69825 0.71531 0.73165 0.73506 0.74451 0.77731 0.78624 0.79571 0.80818 0.83707 0.85942 0.88687 0.89633 0.90293 0.90962 0.91334 0.93176 0.93546 0.94879 0.95855 0.97962 0.98320 1.00078 1.01681 1.04556 1.06835 1.08830 1.10110 1.11114 1.11576 1.12881 1.13914 1.14679 1.17399 1.19578 1.22093 1.24168 1.25164 1.26987 1.30217 1.33145 1.37312 1.44737 1.48101 1.49047 1.53448 1.55568 1.71486 22.29076 22.38023 22.46714 22.50412 22.54919 22.56494 22.59034 22.61101 22.63965 22.65580 22.66162 22.67490 22.75956 22.77164 31.45374 31.46824 31.52196 31.55954 31.56618 41.57709 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 35 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.280468 -0.203111 -0.071828 -0.114861 -0.640779 -0.591295 -0.114847 -0.445388 0.037518 0.080134 -0.693954 0.131879 0.141244 0.262792 -0.047653 -0.320918 -0.367013 -0.254306 -0.225082 -0.229587 0.277425 0.243533 0.221546 0.256920 0.208082 0.236570 0.323668 0.330324 0.235624 0.267190 0.325450 0.329785 0.228939 0.231198 0.231269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N N C C C C C C C C C C C C C C -0.280468 -0.203111 -0.071828 -0.114861 0.013213 0.063941 0.162578 0.019691 0.037518 0.080134 0.007618 0.131879 0.141244 0.262792 -0.047653 -0.085294 -0.099823 -0.025367 0.006115 0.001682 0.00000 -4.15216148e-01 2.20523602e+00 3.20098856e-01 2.64966753e+02 2.35270315e+01 1.87168220e+02 -5.47057408e+00 1.53817884e+01 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