Gaussian 09 GINC-KIMIK2028 CBGUSER 000238519 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.2166999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,21,20,4,5,13,7,8,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.2,21.2/rA:39N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7;s8;s7;s8;s2s6;s9;s10;s11;s12;s14s16;s15s17;s1;s2s20;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11911.inp" -scrdir="/scratch/" chk=000238519.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 000238519 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 6 20 13 21 4 5 6 22 7 23 24 8 25 26 13 9 11 10 12 14 27 15 28 16 29 17 30 31 18 32 19 33 18 34 19 35 36 37 21 38 39 1.3589 1.3591 1.3518 1.3595 1.5446 1.5446 1.5169 1.1214 1.5043 1.1088 1.1119 1.5043 1.1119 1.1088 1.4229 1.4032 1.4035 1.4035 1.4032 1.3972 1.0891 1.3974 1.0876 1.3974 1.0876 1.3972 1.0891 1.0961 1.3986 1.0889 1.3985 1.0887 1.3985 1.0887 1.3986 1.0889 1.0877 1.0877 1.4095 1.0948 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 6 13 4 4 4 5 5 6 3 3 3 7 7 23 3 3 3 8 8 25 1 1 3 4 4 9 5 5 10 7 7 14 8 8 15 7 7 16 8 8 17 2 2 6 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 1 21 2 2 20 1 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 3 13 13 9 11 11 10 12 12 14 27 27 15 28 28 16 29 29 17 30 30 6 31 31 18 32 32 19 33 33 18 34 34 19 35 35 16 36 36 17 37 37 21 38 38 20 39 39 117.6495 117.3911 110.5302 110.4605 108.3212 110.4518 108.3242 108.6796 111.4048 109.6801 109.6125 110.1317 110.7391 105.082 111.4053 109.6112 109.6846 110.7439 110.1342 105.0704 118.6886 120.485 120.8263 120.2434 120.1753 119.581 120.175 120.2434 119.5814 120.0955 119.9098 119.9946 120.0812 120.0983 119.8205 120.0812 120.0991 119.8196 120.0948 119.911 119.9941 121.7662 116.7127 121.521 120.2309 119.8305 119.9386 120.233 119.8407 119.9264 120.2331 119.8405 119.9264 120.2313 119.8301 119.9386 119.7782 120.1056 120.1162 119.7784 120.116 120.1056 121.5117 116.5134 121.9749 121.1963 116.718 122.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 6 6 21 21 13 13 5 5 5 6 6 6 22 22 22 4 4 4 6 6 6 22 22 22 4 4 5 5 22 22 3 3 23 23 24 24 3 3 25 25 26 26 1 1 3 3 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 38 38 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 6 6 20 20 13 13 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 3 13 21 38 6 31 20 39 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 1 13 1 13 1 13 9 11 9 11 9 11 10 12 10 12 10 12 2 31 2 31 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 2 39 2 39 179.9971 0.0004 -0.0004 -179.9994 0.0001 -179.9993 0.0 179.9989 -170.0674 -47.8719 67.0137 67.3877 -170.4167 -55.5312 -51.5357 70.6599 -174.4545 170.0915 -66.984 47.8894 -67.3585 55.5659 170.4394 51.5616 174.486 -70.6406 61.2613 -118.742 -61.3295 118.6672 179.9667 -0.0367 -95.6274 84.1779 142.4381 -37.7566 26.6441 -153.5506 -84.1237 95.68 153.6028 -26.5936 37.8186 -142.3777 -0.0003 179.9991 -179.9969 0.0024 179.8797 0.018 0.0732 -179.7885 -179.8946 0.2081 -0.088 -179.9853 179.8904 -0.2145 0.0855 179.9805 -179.8767 -0.0161 -0.0719 179.7887 -0.0225 -179.9482 179.839 -0.0867 -0.0501 179.9401 -179.9455 0.0447 0.0522 -179.9374 179.9498 -0.0398 0.0229 179.9482 -179.8376 0.0878 -0.0137 -179.9835 179.9119 -0.0579 0.0007 -179.969 -179.9895 0.0408 -0.0011 179.9687 179.9885 -0.0417 0.013 179.9827 -179.9123 0.0574 0.0002 -179.9987 179.9992 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11809 LenP2D= 38109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.34D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00232 0.00420 0.00551 0.00710 0.01476 0.01508 0.01516 0.01918 0.01975 0.02032 0.02048 0.02067 0.02078 0.02081 0.02086 0.02090 0.02105 0.02106 0.02107 0.02109 0.02111 0.02113 0.02115 0.02117 0.02117 0.02118 0.02120 0.02137 0.02267 0.04033 0.04145 0.04183 0.04845 0.05362 0.05478 0.05647 0.09169 0.09349 0.12878 0.12946 0.15880 0.15964 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16061 0.16075 0.16478 0.17203 0.21622 0.21999 0.22000 0.22013 0.22058 0.22149 0.22423 0.22787 0.23473 0.23616 0.24448 0.24731 0.25007 0.25264 0.28066 0.29203 0.31245 0.31936 0.31941 0.32399 0.32525 0.32726 0.32831 0.33767 0.34123 0.34273 0.34336 0.34915 0.34941 0.34948 0.34960 0.34974 0.35021 0.35083 0.35093 0.35095 0.35854 0.39634 0.41618 0.41625 0.41666 0.41828 0.43187 0.45187 0.45297 0.45501 0.45787 0.45915 0.46081 0.46267 0.48491 0.49772 0.50862 0.53704 0.53928 RFO step: Lambda=-2.78935630D-07. 1 2 3 0.00191178 0.00000150 0.00000000 0.00000088 0.00000007 0.00000007 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 R38 R39 R40 R41 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 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.59471 2.57645 2.58063 2.58123 2.95707 2.95827 2.87134 2.09411 2.87500 2.09362 2.08936 2.87446 2.08987 2.09351 2.68168 2.68084 2.68321 2.68289 2.68109 2.67148 2.07258 2.66965 2.07467 2.66919 2.07479 2.67122 2.07265 2.06935 2.67162 2.07124 2.67328 2.07136 2.67340 2.07133 2.67176 2.07117 2.07073 2.07066 2.67444 2.07039 2.06924 2.04461 2.02894 1.91998 1.93332 1.89444 1.93354 1.89337 1.88804 1.97680 1.87632 1.87952 1.91923 1.93062 1.87782 1.97799 1.87934 1.87517 1.93113 1.91974 1.87678 2.04423 2.09961 2.13935 2.11433 2.10246 2.06620 2.10329 2.11358 2.06610 2.10934 2.08059 2.09325 2.11115 2.08371 2.08828 2.11151 2.08380 2.08783 2.10980 2.08064 2.09273 2.14315 2.03181 2.10823 2.09778 2.09175 2.09365 2.09611 2.09342 2.09364 2.09571 2.09373 2.09374 2.09750 2.09178 2.09391 2.08583 2.09890 2.09845 2.08570 2.09828 2.09919 2.12811 2.03858 2.11650 2.12196 2.03923 2.12199 3.13895 -0.00080 -0.00056 -3.14131 -0.00110 3.14143 -0.00030 3.14120 -2.99923 -0.87541 1.14344 1.14036 -3.01900 -1.00014 -0.93010 1.19373 -3.07060 3.00913 -1.13226 0.88471 -1.13060 1.01120 3.02817 0.93933 3.08113 -1.18509 1.05059 -2.09289 -1.08511 2.05460 3.12492 -0.01856 -1.75210 1.36805 2.43149 -0.73155 0.35981 -2.80323 -1.40149 1.71712 2.76884 -0.39574 0.69780 -2.46678 0.00171 -3.14085 -3.13794 0.00268 3.11933 -0.02390 -0.00126 3.13870 -3.11898 0.03328 0.00176 -3.12917 3.11641 -0.03568 -0.00281 3.12828 -3.11652 0.02947 0.00257 -3.13463 -0.00051 3.13981 -3.14045 -0.00014 0.00019 3.13624 -3.13088 0.00517 -0.00049 -3.13639 3.13042 -0.00548 0.00030 -3.13948 3.13747 -0.00231 0.00180 3.14006 -3.13851 -0.00025 0.00273 3.13988 -3.13332 0.00384 -0.00131 -3.13957 3.13459 -0.00367 -0.00297 -3.14013 3.13681 -0.00034 0.00117 -3.14032 -3.14131 0.00039 -0.00020 0.00009 -0.00011 0.00010 -0.00012 -0.00012 0.00012 -0.00002 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00009 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 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0.00000 0.00014 -0.00014 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00008 0.00002 0.00006 0.00003 0.00002 -0.00005 -0.00090 0.00038 0.00007 -0.00053 0.00031 0.00046 0.00015 0.00017 -0.00092 -0.00110 -0.00076 -0.00080 -0.00099 -0.00064 -0.00059 -0.00078 -0.00043 0.00023 0.00007 0.00043 0.00019 0.00003 0.00039 -0.00014 -0.00030 0.00006 0.00096 -0.00035 0.00089 -0.00042 0.00101 -0.00030 -0.00218 -0.00213 -0.00217 -0.00213 -0.00218 -0.00213 0.00171 0.00175 0.00176 0.00180 0.00177 0.00181 -0.00059 -0.00075 0.00076 0.00060 -0.00014 -0.00023 -0.00019 -0.00028 0.00010 0.00024 0.00014 0.00029 0.00002 -0.00003 -0.00002 -0.00007 -0.00001 -0.00007 0.00003 -0.00003 0.00007 0.00010 0.00017 0.00019 0.00001 0.00002 0.00007 0.00008 0.00001 -0.00005 -0.00013 -0.00019 -0.00005 -0.00009 0.00002 -0.00003 0.00009 0.00002 0.00006 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00013 -0.00006 -0.00007 0.00000 0.00004 0.00004 0.00009 0.00009 -0.00035 -0.00036 0.00028 0.00026 -0.00034 0.00007 -0.00017 0.00006 -0.00043 -0.00033 0.00032 -0.00005 0.00015 0.00006 -0.00002 0.00012 0.00000 0.00006 0.00018 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00002 0.00000 0.00011 0.00004 0.00030 -0.00009 0.00018 -0.00030 0.00010 -0.00020 0.00014 0.00010 0.00019 -0.00020 -0.00022 0.00000 -0.00004 0.00013 0.00029 -0.00018 -0.00014 -0.00005 0.00004 0.00001 -0.00005 -0.00007 0.00007 0.00000 -0.00004 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00005 0.00000 -0.00001 0.00001 -0.00006 0.00014 -0.00007 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00010 0.00001 0.00009 0.00000 0.00003 -0.00003 -0.00128 0.00061 0.00002 -0.00068 0.00043 0.00060 0.00022 0.00017 0.00004 -0.00006 0.00009 0.00027 0.00017 0.00032 0.00044 0.00035 0.00050 -0.00007 -0.00023 -0.00007 -0.00017 -0.00033 -0.00018 -0.00053 -0.00069 -0.00053 0.00142 -0.00052 0.00130 -0.00064 0.00147 -0.00047 -0.00251 -0.00237 -0.00259 -0.00245 -0.00233 -0.00219 0.00180 0.00180 0.00178 0.00178 0.00204 0.00204 -0.00088 -0.00105 0.00112 0.00094 0.00006 0.00002 -0.00008 -0.00012 -0.00008 0.00004 0.00006 0.00017 0.00013 0.00008 0.00013 0.00008 -0.00010 -0.00022 -0.00010 -0.00022 0.00001 0.00007 0.00005 0.00011 -0.00007 -0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00007 -0.00014 0.00000 -0.00006 0.00012 0.00006 0.00009 0.00002 0.00003 -0.00004 -0.00004 -0.00002 -0.00007 -0.00006 -0.00012 -0.00004 -0.00005 0.00002 0.00007 0.00005 0.00013 0.00012 -0.00046 -0.00041 0.00027 0.00033 2.59437 2.57652 2.58046 2.58130 2.95664 2.95793 2.87166 2.09406 2.87514 2.09368 2.08934 2.87458 2.08986 2.09357 2.68185 2.68081 2.68318 2.68289 2.68105 2.67150 2.07259 2.66963 2.07471 2.66919 2.07482 2.67124 2.07268 2.06935 2.67161 2.07125 2.67330 2.07137 2.67341 2.07135 2.67175 2.07118 2.07075 2.07069 2.67440 2.07036 2.06924 2.04472 2.02898 1.92028 1.93323 1.89462 1.93325 1.89347 1.88784 1.97693 1.87642 1.87971 1.91903 1.93040 1.87782 1.97794 1.87947 1.87546 1.93095 1.91960 1.87673 2.04426 2.09962 2.13929 2.11427 2.10253 2.06619 2.10324 2.11360 2.06612 2.10937 2.08057 2.09325 2.11114 2.08370 2.08829 2.11151 2.08385 2.08778 2.10981 2.08063 2.09274 2.14309 2.03194 2.10815 2.09776 2.09176 2.09366 2.09609 2.09345 2.09363 2.09571 2.09372 2.09374 2.09747 2.09179 2.09393 2.08584 2.09891 2.09843 2.08573 2.09828 2.09917 2.12800 2.03858 2.11660 2.12197 2.03926 2.12196 3.13767 -0.00019 -0.00054 3.14119 -0.00067 -3.14116 -0.00008 3.14136 -2.99920 -0.87547 1.14353 1.14063 -3.01882 -0.99982 -0.92965 1.19408 -3.07010 3.00906 -1.13249 0.88464 -1.13078 1.01086 3.02799 0.93880 3.08044 -1.18562 1.05200 -2.09341 -1.08381 2.05396 3.12639 -0.01902 -1.75460 1.36569 2.42890 -0.73399 0.35748 -2.80542 -1.39969 1.71892 2.77062 -0.39396 0.69984 -2.46474 0.00083 3.14128 -3.13682 0.00362 3.11938 -0.02389 -0.00134 3.13857 -3.11906 0.03332 0.00181 -3.12900 3.11654 -0.03560 -0.00268 3.12836 -3.11662 0.02925 0.00247 -3.13485 -0.00050 3.13987 -3.14040 -0.00003 0.00012 3.13620 -3.13089 0.00519 -0.00044 -3.13641 3.13035 -0.00562 0.00031 -3.13954 3.13759 -0.00226 0.00189 3.14008 -3.13848 -0.00029 0.00269 3.13986 -3.13339 0.00378 -0.00143 -3.13961 3.13454 -0.00365 -0.00290 -3.14007 3.13694 -0.00023 0.00070 -3.14073 -3.14104 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000027 0.006690 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.242375e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 6 20 13 21 4 5 6 22 7 23 24 8 25 26 13 9 11 10 12 14 27 15 28 16 29 17 30 31 18 32 19 33 18 34 19 35 36 37 21 38 39 1.3731 1.3634 1.3656 1.3659 1.5648 1.5654 1.5194 1.1082 1.5214 1.1079 1.1056 1.5211 1.1059 1.1078 1.4191 1.4186 1.4199 1.4197 1.4188 1.4137 1.0968 1.4127 1.0979 1.4125 1.0979 1.4136 1.0968 1.0951 1.4138 1.0961 1.4146 1.0961 1.4147 1.0961 1.4138 1.096 1.0958 1.0957 1.4153 1.0956 1.095 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 A64 A65 A66 A67 A68 6 13 4 4 4 5 5 6 3 3 3 7 7 23 3 3 3 8 8 25 1 1 3 4 4 9 5 5 10 7 7 14 8 8 15 7 7 16 8 8 17 2 2 6 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 1 21 2 2 20 1 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 3 13 13 9 11 11 10 12 12 14 27 27 15 28 28 16 29 29 17 30 30 6 31 31 18 32 32 19 33 33 18 34 34 19 35 35 16 36 36 17 37 37 21 38 38 20 39 39 117.1474 116.2495 110.0065 110.771 108.5434 110.7839 108.4819 108.1767 113.2622 107.5054 107.6887 109.9635 110.6165 107.5912 113.3303 107.678 107.4395 110.6456 109.9928 107.5317 117.1255 120.2988 122.5756 121.1424 120.4621 118.3844 120.5094 121.0991 118.3789 120.8564 119.209 119.9346 120.9599 119.3878 119.6496 120.9804 119.3927 119.6241 120.8828 119.2121 119.9046 122.7934 116.4141 120.7925 120.1942 119.8487 119.957 120.0982 119.9444 119.9566 120.0751 119.9617 119.9624 120.1779 119.85 119.972 119.5094 120.2581 120.2323 119.502 120.2228 120.2747 121.9315 116.8018 121.2667 121.5794 116.8393 121.5812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 6 6 21 21 13 13 5 5 5 6 6 6 22 22 22 4 4 4 6 6 6 22 22 22 4 4 5 5 22 22 3 3 23 23 24 24 3 3 25 25 26 26 1 1 3 3 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 38 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 6 6 20 20 13 13 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 3 13 21 38 6 31 20 39 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 1 13 1 13 1 13 9 11 9 11 9 11 10 12 10 12 10 12 2 31 2 31 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 2 39 2 179.8487 -0.046 -0.0323 180.0161 -0.0631 -180.0096 -0.017 179.9773 -171.8435 -50.1572 65.5146 65.338 -172.9757 -57.304 -53.2906 68.3957 -175.9325 172.4104 -64.8737 50.6902 -64.7787 57.9372 173.5011 53.8196 176.5356 -67.9005 60.1941 -119.9137 -62.1723 117.7199 179.0446 -1.0632 -100.3878 78.3837 139.314 -41.9145 20.6153 -160.6132 -80.2993 98.3838 158.6426 -22.6743 39.9811 -141.3359 0.0982 180.0424 -179.7906 0.1536 178.7243 -1.3696 -0.0721 179.8341 -178.7042 1.9067 0.1006 -179.2884 178.557 -2.0444 -0.1612 179.2373 -178.5633 1.6885 0.1471 -179.6011 -0.0291 179.8976 -179.9346 -0.0078 0.0108 179.693 -179.3862 0.296 -0.028 -179.7017 179.3597 -0.314 0.0174 -179.8791 179.7639 -0.1326 0.1031 179.9123 -179.8236 -0.0143 0.1563 179.9021 -179.5259 0.2199 -0.0748 -179.8841 179.5989 -0.2104 -0.1703 -179.9159 179.7261 -0.0196 0.0669 -179.9271 -179.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,21,20,4,5,13,7,8,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.2,21.2/rA:39N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7;s8;s7;s8;s2s6;s9;s10;s11;s12;s14s16;s15s17;s1;s2s20;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824020 0.000000 2.475208 3.806730 0.000000 3.032517 4.742769 1.544637 0.000000 3.032937 4.742144 1.544637 2.538757 0.000000 1.358877 2.424322 1.516921 2.514968 2.514835 0.000000 3.700804 4.714198 2.518870 1.504267 3.871681 3.055397 0.000000 3.701091 4.712654 2.518869 3.871714 1.504257 3.054931 5.013175 0.000000 3.644347 4.476165 3.402749 2.521526 4.793409 3.335142 1.403201 5.897806 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134.9249 69.4238 -1.3216 36.2909 -1351.7895 -1154.5859 -503.9889 98.3176 -9.1369 40.5887 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 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,21,20,4,5,13,7,8,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.2,21.2/rA:39N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7;s8;s7;s8;s2s6;s9;s10;s11;s12;s14s16;s15s17;s1;s2s20;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851679 0.000000 2.469101 3.841657 0.000000 3.024704 4.797946 1.564814 0.000000 3.043161 4.784080 1.565448 2.564262 0.000000 1.373060 2.444967 1.519445 2.538453 2.539176 0.000000 3.698430 4.803927 2.577539 1.521384 3.935037 3.103098 0.000000 3.719922 4.770116 2.578842 3.935953 1.521099 3.099331 5.137537 0.000000 3.716614 4.700847 3.524906 2.561163 4.899102 3.486972 1.418642 6.077397 0.000000 4.936953 5.482804 3.340649 4.669381 2.553836 4.051905 5.708575 1.419727 6.809899 0.000000 4.903602 5.491109 3.321336 2.553627 4.652208 4.034269 1.419892 5.688327 2.437989 5.928297 0.000000 3.720166 4.619981 3.508651 4.884740 2.560480 3.454778 6.058538 1.418774 6.775207 2.437890 6.770569 0.000000 2.421806 1.365608 2.577668 3.656839 3.641445 1.419082 3.786003 3.752490 4.032978 4.397039 4.403068 3.958218 0.000000 4.914039 5.304890 4.737972 3.862120 6.197411 4.605305 2.463385 7.288149 1.413688 7.899807 2.818925 7.991091 4.814656 0.000000 5.895425 5.993068 4.601651 6.016709 3.857209 5.043285 6.981917 2.464747 8.023926 1.412717 7.146044 2.821067 5.109246 9.054313 0.000000 5.865056 6.017571 4.587888 3.857154 6.003160 5.033014 2.464929 6.965596 2.821602 7.151351 1.412473 7.986385 5.129060 2.443445 8.283751 0.000000 4.919458 5.213599 4.725510 6.186073 3.861639 4.576478 7.271920 2.463703 7.994935 2.819353 7.860809 1.413551 4.736137 9.134771 2.443357 9.016516 0.000000 5.873433 5.935729 5.178414 4.373500 6.670770 5.276863 2.852321 7.680249 2.451035 8.053890 2.449334 8.536926 5.314261 1.413760 9.174802 1.414705 9.603054 0.000000 5.891962 5.873403 5.178502 6.671533 4.373355 5.267042 7.679521 2.852502 8.557912 2.449771 8.029611 2.450778 5.261558 9.622151 1.414637 9.153557 1.413833 9.896658 0.000000 1.363398 2.427633 3.715758 4.287167 4.298480 2.335057 4.691750 4.702353 4.385730 5.891740 5.865986 4.372623 2.711120 5.357608 6.647743 6.626380 5.344832 6.410374 6.415134 0.000000 2.429588 1.365931 4.257923 5.028974 5.026218 2.738512 5.167809 5.153575 4.834141 6.129036 6.121939 4.781001 2.319622 5.541757 6.693093 6.696874 5.482628 6.441387 6.408272 1.415253 0.000000 3.373529 3.997600 1.108155 2.186227 2.185975 2.141781 2.764524 2.769181 3.878614 3.045867 3.016391 3.864967 2.633151 4.877960 4.246149 4.223024 4.868739 5.023853 5.029625 4.476040 4.727339 0.000000 3.991596 5.788336 2.172330 1.107894 2.685379 3.471727 2.166332 4.087494 3.377943 4.631367 2.747216 5.218370 4.566886 4.567490 6.034643 4.121916 6.497393 4.869263 6.847264 5.306490 6.075507 2.543109 0.000000 2.672872 4.974378 2.173123 1.105642 2.815086 2.731819 2.172931 4.257533 2.680628 5.234317 3.446439 4.979951 4.026613 4.083595 6.559902 4.623652 6.358724 4.881604 7.044755 3.904909 4.899369 3.081884 1.786136 0.000000 2.699619 4.968507 2.173732 2.809585 1.105911 2.737672 4.255682 2.173252 4.993492 3.442567 5.219960 2.686390 4.018856 6.370948 4.620980 6.549806 4.087674 7.046305 4.882356 3.924500 4.904445 3.082162 3.039627 2.607591 0.000000 4.007297 5.776255 2.171969 2.688626 1.107840 3.472147 4.085470 2.166414 5.226043 2.737917 4.615360 3.386137 4.553336 6.501109 4.116414 6.019547 4.574265 6.841241 4.870553 5.317287 6.073865 2.538260 2.336993 3.054017 1.785629 0.000000 3.181653 4.574907 3.658519 2.762404 4.861886 3.369296 2.175772 6.062536 1.096760 6.989105 3.432122 6.578761 4.083846 2.179176 8.189560 3.918360 7.841990 3.443682 8.571651 3.735816 4.397233 4.274653 3.680429 2.443770 4.718666 5.306296 0.000000 5.369706 5.967614 3.343063 4.446279 2.753830 4.364097 5.394192 2.179607 6.632110 1.097871 5.402028 3.434085 4.747258 7.660852 2.176146 6.621520 3.917171 7.660882 3.441972 6.443613 6.702294 2.833003 4.209578 5.167269 3.779987 2.565234 6.954320 0.000000 5.329063 5.946890 3.309053 2.753251 4.414792 4.329380 2.179860 5.355506 3.434235 5.379360 1.097933 6.577543 4.724140 3.916807 6.592944 2.175703 7.604661 3.441526 7.615638 6.406837 6.674392 2.782025 2.583505 3.786766 5.141085 4.182552 4.340696 4.698614 0.000000 3.167563 4.474972 3.631441 4.836321 2.761592 3.319229 6.030585 2.175957 6.562887 3.432070 6.939684 1.096799 3.993786 7.821752 3.917856 8.140449 2.178762 8.535886 3.443330 3.701887 4.320952 4.250151 5.289676 4.694075 2.453948 3.692837 6.195094 4.340592 6.894081 0.000000 3.415019 2.096307 2.818312 3.943127 3.918242 2.191797 3.927361 3.877095 4.387461 4.161558 4.184749 4.296587 1.095051 5.012818 4.794751 4.835763 4.912748 5.218232 5.140788 3.806163 3.301784 2.414884 4.702617 4.560992 4.544724 4.679313 4.686203 4.366959 4.353278 4.587362 0.000000 5.333144 5.625180 5.581526 4.737448 7.012725 5.233973 3.452724 8.089718 2.177665 8.790406 3.914965 8.666631 5.379325 1.096051 9.913011 3.438075 9.803725 2.178896 10.381523 5.544510 5.687687 5.812531 5.504525 4.774297 7.072286 7.393624 2.506501 8.627339 5.012842 8.395386 5.690417 0.000000 6.868880 6.776423 5.375819 6.727530 4.730682 5.914443 7.596006 3.454590 8.709021 2.177874 7.574252 3.917160 5.872111 9.659951 1.096116 8.647689 3.437922 9.636318 2.179734 7.632275 7.593439 4.849297 6.650894 7.374082 5.577672 4.829652 8.977514 2.502972 6.914556 5.013941 5.391980 10.562451 0.000000 6.833191 6.784472 5.355110 4.730479 6.706457 5.894611 3.454839 7.569014 3.917685 7.567162 2.177831 8.660666 5.875878 3.438003 8.633772 1.096103 9.609122 2.179847 9.600552 7.603195 7.584575 4.816649 4.838490 5.581869 7.357895 6.629441 5.014441 6.931880 2.502617 8.919554 5.413844 4.345804 8.868079 0.000000 5.328182 5.509178 5.562346 6.994265 4.736654 5.193588 8.063883 3.452945 8.659637 3.915357 8.741822 2.177528 5.284041 9.791680 3.438071 9.863736 1.096018 10.349805 2.179095 5.516915 5.604995 5.795897 7.384993 7.052691 4.779907 5.513835 8.405674 5.013167 8.563647 2.505892 5.575167 10.377254 4.345848 10.500067 0.000000 6.843026 6.651516 6.236741 5.469267 7.744479 6.259165 3.948101 8.708791 3.444957 9.033459 3.443335 9.545367 6.158098 2.181902 10.105977 2.182477 10.567581 1.095781 10.828639 7.263402 7.177020 6.027646 5.944748 5.957807 8.129969 7.918308 4.349810 8.625190 4.347012 9.550788 6.008735 2.513235 10.521890 2.513871 11.297499 0.000000 6.860603 6.583896 6.236524 7.745093 5.469083 6.248368 8.707746 3.948248 9.566623 3.443617 9.008197 3.444823 6.102997 10.587159 2.182286 10.083378 2.182117 10.828237 1.095746 7.266650 7.139858 6.033307 7.924970 8.127677 5.958631 5.946108 9.587207 4.347301 8.578627 4.349582 5.928168 11.330505 2.513540 10.483771 2.513797 11.726623 0.000000 2.099111 3.419981 4.567602 4.955987 4.974365 3.317906 5.410720 5.433168 4.959584 6.714807 6.681347 4.967871 3.806720 5.924561 7.460959 7.428556 5.934156 7.102835 7.124893 1.095601 2.193816 5.430621 5.938417 4.360776 4.388355 5.956212 4.125503 7.304156 7.264600 4.118414 4.901764 5.969689 8.486502 8.448570 5.968445 7.932038 7.953611 0.000000 3.422113 2.101276 5.352917 6.085132 6.081426 3.833507 6.143039 6.126252 5.661846 7.085850 7.082066 5.605161 3.304656 6.222203 7.531516 7.539993 6.155643 7.151943 7.111783 2.196619 1.094996 5.800318 7.145211 5.901129 5.905530 7.142864 5.170627 7.710750 7.685220 5.091819 4.186976 6.207953 8.420782 8.416141 6.113942 7.787372 7.741470 2.557355 0.000000 0.5243392 0.1922432 0.1628668 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11759 LenP2D= 37826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.83D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.876049913728 -842.985910153938 -0.109860240209 -843.146881030775 -0.160970876838 -843.143550058798 0.003330971978 -843.152430084461 -0.008880025663 -843.153047715486 -0.000617631026 -843.153085653742 -0.000037938255 -843.153088779634 -0.000003125892 -843.153089677443 -0.000000897809 -843.153090080111 -0.000000402668 -843.153090007453 0.000000072658 -843.153090324378 -0.000000316925 -843.153090337909 -0.000000013531 -843.153090338797 -0.000000000889 -843.153090338876 -0.000000000078 -843.153090338875 0.000000000001 -843.153090339 16 8.394825420071e+02 -5.031694782777e+03 1.812364854986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.54466616e-03 1.49293587e-01 -1.93993921e-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 36 37 38 39 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000070450 0.001259497 -0.008439027 -0.000303270 -0.005584067 0.011111202 0.000426230 0.004237878 0.000944126 -0.002331863 0.001511390 -0.012220407 0.002414866 0.001350541 -0.011906632 0.000436644 0.007614392 0.013067750 0.004980809 0.000929473 -0.010115594 -0.004865492 0.001556905 -0.010137911 0.000034420 -0.004569134 -0.001741550 -0.001208462 0.002563240 0.001214041 0.001454940 0.002352868 0.001296124 -0.000469360 -0.004559273 -0.001688132 0.000226221 0.004236186 -0.004728619 -0.006465321 -0.008863819 0.000627644 0.002849334 0.008602908 0.006590398 -0.001844955 0.008857942 0.006654592 0.005334052 -0.009625218 0.000707932 -0.008274046 -0.000425531 0.005512076 0.008192104 -0.001504382 0.005620956 -0.000211577 -0.003309680 -0.002324706 -0.000265059 -0.004174981 -0.000920346 -0.000387926 -0.005432924 -0.006057549 0.002266082 0.000658480 0.003222251 0.002185851 -0.000786188 0.004524293 -0.002141326 -0.000459276 0.004353029 -0.002196951 0.000959533 0.003201143 0.001334069 -0.003028694 -0.003424903 -0.003360870 0.005568913 -0.001082700 0.004023032 0.005160503 -0.001061162 -0.001761695 -0.002879955 -0.003428408 0.000029197 0.000107222 -0.001330449 -0.003183501 -0.003849250 0.000176715 0.002013702 0.003822968 0.002855188 -0.001541777 0.004043862 0.002853159 0.002678486 -0.004198937 0.000164676 -0.004674879 0.000067711 0.003055014 0.004626743 -0.000499096 0.003056800 -0.000052446 -0.000983619 0.000293412 -0.000036455 -0.000728387 -0.000494426 0.013067750 0.004457905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.158829747129 -843.159156253935 -0.000326506806 -843.159156248052 0.000000005883 -843.159155511847 0.000000736205 -843.159153212425 0.000002299422 -843.159156811026 -0.000003598601 -843.159156817638 -0.000000006611 -843.159156879959 -0.000000062321 -843.159156882060 -0.000000002101 -843.159156882528 -0.000000000468 -843.159156882563 -0.000000000035 -843.159156882576 -0.000000000014 -843.159156883 12 8.387586586971e+02 -4.994395780528e+03 1.794163307929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V -14.019593 -14.019149 -9.956402 -9.952352 -9.949141 -9.945774 -9.920430 -9.913534 -9.913323 -9.905556 -9.905385 -9.904597 -9.904426 -9.903971 -9.903803 -9.903539 -9.903306 -9.903006 -9.902536 -9.901606 -9.901407 -0.907079 -0.837938 -0.780051 -0.775192 -0.747980 -0.704340 -0.696877 -0.671871 -0.671683 -0.661675 -0.610284 -0.605898 -0.598860 -0.548083 -0.543635 -0.542629 -0.519143 -0.516449 -0.476432 -0.464450 -0.457858 -0.453050 -0.438062 -0.412742 -0.410302 -0.408844 -0.402787 -0.398579 -0.386291 -0.376635 -0.371418 -0.370660 -0.366055 -0.359096 -0.348381 -0.333906 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80.067271 8.387586586971D+02 PT2804.900S 2018-01-11T11:12:38.000+01:00 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 36 37 38 39 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.037067 0.023863 -0.122428 -0.649028 -0.649469 0.254332 0.515981 0.516072 -0.419842 -0.429441 -0.429613 -0.419915 -0.414854 -0.233870 -0.233724 -0.233744 -0.233783 -0.246563 -0.246564 -0.318919 -0.255526 0.248322 0.221248 0.243443 0.243521 0.221375 0.249950 0.237755 0.237773 0.249902 0.251375 0.228224 0.226918 0.226949 0.228209 0.231838 0.231831 0.241100 0.244369 0.00000 -9.94577 -9.92043 -9.91353 -9.91332 -9.90556 -9.90538 -9.90460 -9.90443 -9.90397 -9.90380 -9.90354 -9.90331 -9.90301 -9.90254 -9.90161 -9.90141 -0.90708 -0.83794 -0.78005 -0.77519 -0.74798 -0.70434 -0.69688 -0.67187 -0.67168 -0.66167 -0.61028 -0.60590 -0.59886 -0.54808 -0.54363 -0.54263 -0.51914 -0.51645 -0.47643 -0.46445 -0.45786 -0.45305 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01959 -14.01915 -9.95640 -9.95235 -9.94914 -9.94577 -9.92043 -9.91353 -9.91332 -9.90556 -9.90538 -9.90460 -9.90443 -9.90397 -9.90380 -9.90354 -9.90331 -9.90301 -9.90254 -9.90161 -9.90141 -0.90708 -0.83794 -0.78005 -0.77519 -0.74798 -0.70434 -0.69688 -0.67187 -0.67168 -0.66167 -0.61028 -0.60590 -0.59886 -0.54808 -0.54363 -0.54263 -0.51914 -0.51645 -0.47643 -0.46445 -0.45786 -0.45305 -0.43806 -0.41274 -0.41030 -0.40884 -0.40279 -0.39858 -0.38629 -0.37664 -0.37142 -0.37066 -0.36605 -0.35910 -0.34838 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0.24313 0.51522 0.23645 0.51621 0.25991 0.51633 0.26049 0.51635 0.26041 0.51621 0.25975 0.51597 0.25639 0.51597 0.25627 0.51472 0.24608 0.51412 0.24268 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 36 37 38 39 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.052439 0.014707 -0.160032 -0.617207 -0.617271 0.286294 0.509358 0.508452 -0.419399 -0.414753 -0.412445 -0.416635 -0.417963 -0.227331 -0.230583 -0.231337 -0.227723 -0.242009 -0.241952 -0.311824 -0.249048 0.242719 0.214161 0.240348 0.239276 0.214514 0.241134 0.228891 0.228529 0.241094 0.248328 0.223877 0.223179 0.223246 0.224049 0.227640 0.227753 0.239203 0.243199 0.00000 1.28520076e-02 1.44356067e-01 -2.07509797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0327 0.3669 -0.5274 0.6433 -120.1828 -109.4432 -128.6176 0.7969 0.5535 8.9180 -0.7683 9.9713 -9.2030 0.7969 0.5535 8.9180 -9.5804 -34.7077 -12.0187 0.7473 -27.6885 51.8933 -0.6907 15.8708 -5.4742 -3.6789 -6258.8331 -1820.7304 -860.9916 126.9513 18.7655 150.4581 83.7194 -6.4690 64.2218 -1412.0868 -1222.1505 -498.1985 123.1774 -13.3559 45.1600 0 -843.1591569 3.763E-9 6.481E-5 -0.5712089,7.4134295,-6.8422206,0.5925113,0.4115477,6.6303357 C01 [X(C19H18N2)] 0.012852 0.1443561 -0.2075098 @ 0.000051890 0.000228879 0.000125450 0.000000229 0.000170381 0.000044889 0.000039737 0.000255183 -0.000150855 0.000171530 -0.000110458 0.000020184 -0.000182054 -0.000047358 0.000008897 -0.000133159 -0.000228417 -0.000195799 -0.000032727 0.000046073 -0.000000016 0.000033106 -0.000013128 -0.000001758 -0.000014312 0.000016262 0.000029683 0.000020397 -0.000041325 0.000018987 -0.000010215 -0.000049175 -0.000007097 0.000018312 0.000030463 0.000024420 0.000014498 -0.000149436 0.000139285 0.000005004 -0.000001921 -0.000024031 -0.000010154 0.000016649 -0.000002547 -0.000005138 0.000009223 -0.000004858 -0.000000286 -0.000004803 -0.000006475 0.000022659 0.000004710 -0.000007884 -0.000023575 -0.000003247 -0.000009017 0.000041698 -0.000142386 0.000061766 -0.000006592 -0.000027978 -0.000131609 0.000007308 -0.000039358 0.000002991 -0.000014518 0.000029779 0.000025534 -0.000024330 -0.000011538 0.000030525 0.000022032 -0.000017859 0.000026573 0.000038282 0.000021863 0.000008439 -0.000003362 -0.000003273 -0.000020952 -0.000012818 0.000020537 -0.000002722 0.000007366 0.000024605 -0.000004822 -0.000011020 -0.000018679 -0.000011223 0.000013189 0.000021318 -0.000011960 -0.000001021 -0.000004715 -0.000003112 0.000001403 0.000002071 0.000006194 0.000003525 0.000010602 -0.000000267 -0.000001702 -0.000010942 0.000003726 -0.000011670 0.000005280 0.000006734 0.000013322 -0.000006450 0.000009871 -0.000019380 0.000016546 0.000001310 -0.000007454 0.000002021 0.000001548 256.2166999999999 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,21,20,4,5,13,7,8,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.2,21.2/rA:39N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7;s8;s7;s8;s2s6;s9;s10;s11;s12;s14s16;s15s17;s1;s2s20;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000238519 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,21,20,4,5,13,7,8,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.2,21.2/rA:39N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7;s8;s7;s8;s2s6;s9;s10;s11;s12;s14s16;s15s17;s1;s2s20;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12480.inp" -scrdir="/scratch/" chk=000238519-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238519 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000257 0.000072 0.077870 0.027683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.3146568198 246 576 246 73 73 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 39 39 39 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 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,21,20,4,5,13,7,8,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.2,21.2/rA:39N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7;s8;s7;s8;s2s6;s9;s10;s11;s12;s14s16;s15s17;s1;s2s20;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851679 0.000000 2.469100 3.841657 0.000000 3.024704 4.797946 1.564814 0.000000 3.043161 4.784080 1.565448 2.564261 0.000000 1.373060 2.444967 1.519445 2.538454 2.539175 0.000000 3.698430 4.803927 2.577539 1.521384 3.935036 3.103098 0.000000 3.719922 4.770116 2.578843 3.935953 1.521100 3.099331 5.137537 0.000000 3.716614 4.700847 3.524905 2.561163 4.899102 3.486972 1.418641 6.077397 0.000000 4.936953 5.482804 3.340649 4.669381 2.553837 4.051905 5.708575 1.419727 6.809898 0.000000 4.903602 5.491109 3.321336 2.553627 4.652208 4.034270 1.419892 5.688327 2.437989 5.928297 0.000000 3.720166 4.619980 3.508651 4.884740 2.560481 3.454778 6.058538 1.418774 6.775207 2.437891 6.770569 0.000000 2.421805 1.365608 2.577668 3.656839 3.641445 1.419081 3.786003 3.752491 4.032977 4.397040 4.403068 3.958218 0.000000 4.914039 5.304890 4.737972 3.862120 6.197411 4.605306 2.463386 7.288149 1.413688 7.899807 2.818925 7.991091 4.814656 0.000000 5.895424 5.993068 4.601652 6.016708 3.857209 5.043285 6.981916 2.464747 8.023925 1.412716 7.146044 2.821067 5.109247 9.054313 0.000000 5.865056 6.017572 4.587889 3.857154 6.003160 5.033015 2.464930 6.965597 2.821602 7.151351 1.412474 7.986386 5.129060 2.443445 8.283752 0.000000 4.919457 5.213599 4.725510 6.186073 3.861639 4.576478 7.271919 2.463703 7.994934 2.819353 7.860809 1.413551 4.736137 9.134771 2.443357 9.016516 0.000000 5.873433 5.935730 5.178414 4.373500 6.670770 5.276863 2.852322 7.680250 2.451035 8.053891 2.449334 8.536927 5.314261 1.413761 9.174803 1.414705 9.603054 0.000000 5.891961 5.873402 5.178502 6.671532 4.373355 5.267042 7.679520 2.852502 8.557911 2.449771 8.029611 2.450777 5.261558 9.622150 1.414637 9.153557 1.413832 9.896658 0.000000 1.363399 2.427633 3.715758 4.287167 4.298480 2.335057 4.691750 4.702354 4.385730 5.891741 5.865986 4.372624 2.711119 5.357608 6.647744 6.626380 5.344833 6.410374 6.415134 0.000000 2.429588 1.365931 4.257923 5.028974 5.026218 2.738512 5.167809 5.153575 4.834141 6.129037 6.121940 4.781001 2.319622 5.541757 6.693093 6.696874 5.482629 6.441387 6.408271 1.415253 0.000000 3.373528 3.997600 1.108155 2.186227 2.185975 2.141781 2.764523 2.769182 3.878614 3.045867 3.016391 3.864968 2.633151 4.877960 4.246149 4.223025 4.868738 5.023853 5.029625 4.476039 4.727339 0.000000 3.991596 5.788336 2.172331 1.107894 2.685379 3.471728 2.166332 4.087494 3.377943 4.631367 2.747216 5.218371 4.566887 4.567490 6.034643 4.121916 6.497394 4.869264 6.847264 5.306491 6.075508 2.543109 0.000000 2.672873 4.974379 2.173123 1.105641 2.815085 2.731820 2.172930 4.257533 2.680628 5.234318 3.446439 4.979952 4.026613 4.083595 6.559902 4.623652 6.358724 4.881604 7.044755 3.904910 4.899370 3.081883 1.786136 0.000000 2.699619 4.968508 2.173731 2.809585 1.105910 2.737672 4.255682 2.173252 4.993492 3.442567 5.219960 2.686391 4.018856 6.370948 4.620980 6.549807 4.087674 7.046305 4.882356 3.924501 4.904446 3.082161 3.039627 2.607591 0.000000 4.007297 5.776255 2.171969 2.688625 1.107840 3.472148 4.085469 2.166414 5.226043 2.737918 4.615360 3.386138 4.553336 6.501109 4.116413 6.019547 4.574265 6.841241 4.870552 5.317287 6.073865 2.538260 2.336993 3.054017 1.785629 0.000000 3.181653 4.574908 3.658519 2.762404 4.861886 3.369296 2.175772 6.062536 1.096760 6.989105 3.432122 6.578761 4.083846 2.179175 8.189560 3.918360 7.841990 3.443682 8.571651 3.735817 4.397233 4.274653 3.680429 2.443771 4.718667 5.306296 0.000000 5.369706 5.967614 3.343064 4.446279 2.753830 4.364097 5.394192 2.179607 6.632109 1.097870 5.402028 3.434085 4.747258 7.660852 2.176146 6.621520 3.917171 7.660882 3.441972 6.443614 6.702294 2.833003 4.209579 5.167269 3.779987 2.565234 6.954320 0.000000 5.329063 5.946890 3.309053 2.753251 4.414792 4.329380 2.179861 5.355506 3.434235 5.379360 1.097934 6.577543 4.724141 3.916808 6.592943 2.175703 7.604661 3.441526 7.615638 6.406838 6.674393 2.782025 2.583505 3.786765 5.141085 4.182551 4.340696 4.698614 0.000000 3.167564 4.474972 3.631441 4.836321 2.761593 3.319229 6.030585 2.175958 6.562887 3.432071 6.939685 1.096799 3.993786 7.821753 3.917856 8.140450 2.178762 8.535887 3.443329 3.701888 4.320952 4.250152 5.289677 4.694076 2.453949 3.692838 6.195095 4.340593 6.894081 0.000000 3.415018 2.096307 2.818312 3.943127 3.918241 2.191796 3.927361 3.877095 4.387460 4.161558 4.184749 4.296587 1.095051 5.012818 4.794752 4.835763 4.912748 5.218232 5.140787 3.806163 3.301784 2.414884 4.702617 4.560992 4.544724 4.679313 4.686203 4.366959 4.353277 4.587362 0.000000 5.333145 5.625181 5.581526 4.737449 7.012725 5.233974 3.452724 8.089719 2.177665 8.790407 3.914965 8.666632 5.379325 1.096051 9.913011 3.438075 9.803725 2.178895 10.381523 5.544511 5.687688 5.812531 5.504525 4.774297 7.072287 7.393624 2.506501 8.627339 5.012842 8.395387 5.690417 0.000000 6.868879 6.776423 5.375819 6.727529 4.730682 5.914442 7.596006 3.454590 8.709021 2.177874 7.574252 3.917160 5.872111 9.659951 1.096116 8.647689 3.437922 9.636318 2.179734 7.632275 7.593439 4.849297 6.650894 7.374082 5.577672 4.829652 8.977514 2.502972 6.914555 5.013941 5.391980 10.562451 0.000000 6.833191 6.784472 5.355110 4.730480 6.706456 5.894612 3.454840 7.569015 3.917685 7.567163 2.177831 8.660666 5.875878 3.438003 8.633773 1.096103 9.609122 2.179846 9.600552 7.603195 7.584575 4.816650 4.838490 5.581869 7.357895 6.629441 5.014441 6.931880 2.502617 8.919555 5.413843 4.345804 8.868079 0.000000 5.328182 5.509178 5.562347 6.994265 4.736654 5.193588 8.063883 3.452945 8.659637 3.915357 8.741822 2.177528 5.284042 9.791680 3.438072 9.863737 1.096019 10.349806 2.179095 5.516916 5.604996 5.795898 7.384994 7.052691 4.779907 5.513835 8.405675 5.013168 8.563647 2.505891 5.575167 10.377255 4.345849 10.500067 0.000000 6.843026 6.651516 6.236740 5.469268 7.744479 6.259165 3.948101 8.708791 3.444957 9.033459 3.443335 9.545367 6.158097 2.181901 10.105977 2.182477 10.567581 1.095781 10.828639 7.263401 7.177020 6.027646 5.944748 5.957807 8.129969 7.918308 4.349810 8.625190 4.347012 9.550789 6.008735 2.513234 10.521890 2.513871 11.297499 0.000000 6.860602 6.583895 6.236524 7.745092 5.469083 6.248367 8.707746 3.948247 9.566622 3.443617 9.008197 3.444822 6.102997 10.587158 2.182286 10.083378 2.182116 10.828237 1.095746 7.266650 7.139858 6.033306 7.924970 8.127676 5.958631 5.946107 9.587206 4.347301 8.578626 4.349581 5.928168 11.330505 2.513540 10.483771 2.513797 11.726623 0.000000 2.099111 3.419981 4.567601 4.955986 4.974364 3.317906 5.410719 5.433168 4.959584 6.714807 6.681346 4.967871 3.806719 5.924561 7.460959 7.428556 5.934157 7.102835 7.124892 1.095601 2.193816 5.430620 5.938416 4.360776 4.388355 5.956211 4.125503 7.304155 7.264600 4.118414 4.901764 5.969689 8.486502 8.448570 5.968446 7.932037 7.953610 0.000000 3.422113 2.101275 5.352916 6.085132 6.081425 3.833506 6.143039 6.126252 5.661845 7.085850 7.082066 5.605160 3.304655 6.222203 7.531516 7.539993 6.155643 7.151943 7.111782 2.196618 1.094995 5.800317 7.145210 5.901129 5.905530 7.142864 5.170627 7.710750 7.685220 5.091818 4.186976 6.207953 8.420781 8.416140 6.113942 7.787372 7.741469 2.557355 0.000000 C19H18N2 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 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,21,20,4,5,13,7,8,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.2,21.2/rA:39N2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7;s8;s7;s8;s2s6;s9;s10;s11;s12;s14s16;s15s17;s1;s2s20;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5243392 0.1922432 0.1628667 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= 13203 NPrTT= 67656 LenC2= 11759 LenP2D= 37826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.83D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.902219703821 -843.005031620113 -0.102811916292 -843.154217928859 -0.149186308746 -843.151370363179 0.002847565680 -843.158603711582 -0.007233348403 -843.159100060363 -0.000496348781 -843.159137778823 -0.000037718460 -843.159141109282 -0.000003330459 -843.159099967026 0.000041142256 -843.159100259750 -0.000000292725 -843.159100271998 -0.000000012247 -843.159100568664 -0.000000296666 -843.159100583072 -0.000000014408 -843.159100584144 -0.000000001072 -843.159100584171 -0.000000000026 -843.159100584187 -0.000000000016 -843.159100584 16 8.387590240002e+02 -4.994396218398e+03 1.794163436993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063801. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.29D+02 9.26D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.14D+02 2.24D+00. 117 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.81D-01 6.95D-02. 117 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.02D-04 1.39D-03. 77 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.25D-08 2.68D-05. 12 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.94D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.25D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 560 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.696 -0.542 215.474 -0.726 20.260 162.341 346.749 -1.320 449.032 -2.545 64.641 351.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3922.400S 2018-01-11T11:29:13.000+01:00 -14.01960 -14.01915 -9.95640 -9.95235 -9.94914 -9.94577 -9.92043 -9.91353 -9.91331 -9.90556 -9.90537 -9.90460 -9.90442 -9.90398 -9.90379 -9.90354 -9.90329 -9.90301 -9.90254 -9.90160 -9.90139 -0.90708 -0.83794 -0.78004 -0.77518 -0.74798 -0.70434 -0.69688 -0.67187 -0.67168 -0.66168 -0.61028 -0.60590 -0.59886 -0.54808 -0.54363 -0.54263 -0.51914 -0.51645 -0.47643 -0.46444 -0.45785 -0.45304 -0.43806 -0.41274 -0.41030 -0.40884 -0.40279 -0.39858 -0.38629 -0.37664 -0.37142 -0.37066 -0.36606 -0.35910 -0.34838 -0.33391 -0.33105 -0.31388 -0.31253 -0.30945 -0.30001 -0.29954 -0.29182 -0.29115 -0.28525 -0.24922 -0.24919 -0.22415 -0.22393 -0.22220 -0.21248 -0.19822 -0.08984 -0.06316 -0.04084 -0.03629 -0.03615 -0.03000 0.05915 0.08058 0.08559 0.09182 0.09690 0.09937 0.10491 0.11528 0.12028 0.12840 0.13111 0.13172 0.13551 0.13745 0.14062 0.14736 0.14864 0.15212 0.15345 0.15973 0.16017 0.17257 0.18432 0.18747 0.19546 0.19889 0.21243 0.21516 0.22051 0.22278 0.23047 0.23321 0.23660 0.25940 0.26362 0.27070 0.27136 0.27800 0.27893 0.29021 0.29479 0.30819 0.31369 0.31488 0.32052 0.32477 0.33236 0.33563 0.33633 0.34558 0.34748 0.35174 0.35822 0.35833 0.36319 0.37082 0.37171 0.37331 0.38507 0.38589 0.39465 0.39574 0.40183 0.40346 0.40806 0.41221 0.41302 0.41884 0.42685 0.43207 0.43495 0.43931 0.44473 0.46153 0.46858 0.47778 0.47989 0.49243 0.51054 0.51595 0.52913 0.53762 0.55577 0.55693 0.55960 0.58599 0.59375 0.60643 0.60682 0.61703 0.62112 0.62406 0.63660 0.64488 0.64931 0.65315 0.65897 0.66272 0.68697 0.69055 0.71295 0.72258 0.74420 0.75186 0.76508 0.78183 0.81299 0.85368 0.86096 0.86247 0.88888 0.89590 0.91426 0.91920 0.93025 0.93664 0.95666 0.95975 0.97730 1.01934 1.02858 1.04353 1.04626 1.06485 1.06760 1.09948 1.10090 1.11648 1.12881 1.15962 1.16696 1.18041 1.18392 1.22230 1.24204 1.24906 1.29087 1.31418 1.32414 1.36267 1.38173 1.41865 1.44593 1.49636 1.52409 1.57503 22.29187 22.36885 22.37024 22.43070 22.52542 22.54840 22.55640 22.55868 22.59982 22.61050 22.64161 22.66114 22.67679 22.68073 22.68311 22.69579 22.70108 22.78027 22.78295 31.47613 31.55879 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 36 37 38 39 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.052417 0.014697 -0.160068 -0.617323 -0.617314 0.286408 0.509451 0.508455 -0.419425 -0.414678 -0.412363 -0.416769 -0.418015 -0.227349 -0.230611 -0.231308 -0.227725 -0.242026 -0.241940 -0.311858 -0.249066 0.242733 0.214184 0.240365 0.239295 0.214538 0.241090 0.228903 0.228525 0.241143 0.248323 0.223858 0.223205 0.223230 0.224051 0.227644 0.227746 0.239204 0.243208 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 21 N N C C C C C C C C C C C C C C C C C C C -0.052417 0.014697 0.082665 -0.162774 -0.163481 0.286408 0.509451 0.508455 -0.178335 -0.185775 -0.183839 -0.175626 -0.169692 -0.003491 -0.007406 -0.008078 -0.003673 -0.014382 -0.014194 -0.072654 -0.005858 0.00000 3.43791737e-03 -1.49343060e-01 2.04307017e-01 2.24695564e+02 -5.42326979e-01 2.15474137e+02 -7.25754276e-01 2.02603357e+01 1.62340694e+02 -9.7416 -6.2788 -0.0006 0.0001 0.0004 5.6225 19.4293 24.3260 26.6278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3556 23.9113 26.5238 30.1314 39.0629 42.1112 102.2880 112.5103 171.3680 191.0131 205.3213 218.8688 338.1097 343.3237 347.8195 402.7932 402.9314 406.8561 407.3580 491.2266 505.6946 533.5694 583.0398 595.9535 604.1031 617.2891 617.5768 619.9607 706.6709 707.0154 751.3425 760.7374 770.1303 787.6578 792.8648 833.6540 847.6859 855.5896 856.1121 895.2285 915.7282 927.0667 935.7151 958.2532 966.2743 977.5610 978.1876 984.9492 990.0412 990.2237 995.3229 995.7002 1012.3747 1021.0191 1026.8042 1029.4283 1044.5238 1078.8566 1083.6853 1143.2335 1154.2428 1171.2707 1172.0454 1177.3073 1187.0867 1187.5629 1214.4924 1219.7523 1225.5447 1242.7411 1252.3891 1290.9940 1308.9124 1320.6226 1328.7147 1332.0746 1355.7865 1381.4299 1383.0037 1397.4712 1439.8722 1440.8729 1442.5446 1466.2712 1478.2194 1482.5835 1483.5467 1504.0163 1535.8236 1592.0422 1592.7168 1613.9692 1614.3112 2984.9298 2988.1469 2997.7574 3050.4887 3056.9711 3110.1358 3110.6929 3119.7287 3119.8266 3128.2678 3132.3825 3132.5455 3138.9980 3143.1994 3143.4917 3156.6825 3161.9032 3162.2406 5.0990 3.9993 6.0142 4.0458 4.5877 5.1017 3.6943 4.5623 5.0354 5.1577 4.0334 4.6834 2.3326 2.0472 3.2780 2.8654 2.8617 4.1749 4.6236 4.0925 3.1164 4.9633 4.4624 5.4215 3.1793 6.2546 6.2886 4.9355 1.7233 1.8740 1.8451 2.2946 2.3819 4.1959 3.2357 3.9854 1.4720 1.2613 1.2506 1.6302 1.4619 1.4862 1.4835 1.4708 2.7869 1.4619 1.4377 2.7074 6.2739 6.2665 1.3468 1.3240 3.5605 3.0975 2.1832 2.3291 2.7944 1.6561 1.6281 1.9003 1.1279 1.0920 1.0515 1.4356 1.1193 1.1235 2.5685 2.1396 2.1408 4.6238 1.2385 1.6483 1.3283 1.3460 1.2522 1.3071 1.4046 8.0007 6.2909 1.8861 2.1440 2.1038 1.9965 1.1242 1.2127 2.2719 2.0637 7.5073 4.7926 6.0314 5.9858 6.1565 6.1493 1.0614 1.0607 1.0839 1.1014 1.1007 1.0874 1.0874 1.0861 1.0862 1.0882 1.0911 1.0911 1.0921 1.0959 1.0959 1.0994 1.1015 1.1014 0.0009 0.0013 0.0025 0.0022 0.0041 0.0053 0.0228 0.0340 0.0871 0.1109 0.1002 0.1322 0.1571 0.1422 0.2337 0.2739 0.2737 0.4072 0.4520 0.5818 0.4696 0.8325 0.8938 1.1345 0.6836 1.4042 1.4132 1.1177 0.5071 0.5519 0.6137 0.7824 0.8324 1.5337 1.1984 1.6319 0.6232 0.5440 0.5400 0.7698 0.7223 0.7526 0.7653 0.7957 1.5331 0.8231 0.8105 1.5475 3.6232 3.6203 0.7861 0.7734 2.1500 1.9025 1.3562 1.4542 1.7963 1.1357 1.1265 1.4633 0.8853 0.8827 0.8511 1.1724 0.9293 0.9335 2.2321 1.8755 1.8945 4.2074 1.1445 1.6186 1.3408 1.3831 1.3026 1.3665 1.5212 8.9957 7.0894 2.1702 2.6189 2.5734 2.4478 1.4240 1.5613 2.9423 2.6761 10.0056 6.6605 9.0069 8.9464 9.4487 9.4417 5.5720 5.5803 5.7391 6.0387 6.0604 6.1970 6.1993 6.2283 6.2292 6.2743 6.3076 6.3081 6.3401 6.3793 6.3804 6.4546 6.4881 6.4894 0.0024 0.0253 0.2045 0.0473 0.1208 0.0645 0.0188 0.9510 0.4723 0.2860 0.0609 1.0053 0.7707 0.0094 0.4892 0.6035 0.1135 6.1544 13.0881 13.7990 20.6083 0.0016 2.0430 1.2124 10.2895 0.0710 0.1420 0.9168 37.2129 64.0944 68.4818 26.4412 3.2993 6.2437 1.3126 2.2890 20.8364 0.7080 0.3798 0.6176 2.6100 2.8420 0.9392 0.0425 2.6464 0.5448 0.4113 11.5617 0.0406 0.0200 1.5562 0.7511 0.4724 6.0108 2.5790 5.4200 6.3804 0.2183 19.4645 7.8212 2.6537 0.6510 0.0679 4.2494 0.1121 1.1882 0.0119 2.9748 4.1733 1.1540 8.1612 7.4979 0.3199 7.1361 0.0391 2.0016 2.0178 0.0468 2.0894 21.1205 0.3001 23.0497 8.3362 0.0909 23.2398 34.0090 1.5698 4.9286 9.4858 0.2433 2.9112 17.8580 1.9385 1.7361 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