Gaussian 09 GINC-KIMIK2132 CBGUSER 000036698 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:14,13,15,11,10,12,5,7,16,6,4,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:30NN2CC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;;s4s5;s5;s3;s2s7s8;s4;s6;s8;s10;s11s13;s12;s2s15;s3;s5;s5;s7;s7;s10;s11;s12;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18760.inp" -scrdir="/scratch/" chk=000036698.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036698 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 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 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 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 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 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 3 25 26 9 16 4 8 17 6 10 6 7 18 19 11 9 20 21 9 12 13 22 14 23 15 24 14 27 28 16 29 30 1.4709 1.0197 1.0175 1.3594 1.3491 1.526 1.5143 1.0996 1.4101 1.4179 1.5138 1.5219 1.0987 1.0989 1.4157 1.4998 1.0932 1.0981 1.3953 1.4037 1.3935 1.0891 1.3929 1.0891 1.3896 1.0875 1.3839 1.0857 1.0856 1.3794 1.0838 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 25 9 1 1 1 4 4 8 3 3 6 6 6 6 7 7 18 4 4 5 5 5 5 9 9 20 3 3 9 2 2 7 4 4 13 6 6 14 8 8 15 10 10 14 11 11 13 12 12 16 2 2 15 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 26 16 4 8 17 8 17 17 6 10 10 7 18 19 18 19 19 5 11 11 9 20 21 20 21 21 9 12 12 7 8 8 13 22 22 14 23 23 15 24 24 14 27 27 13 28 28 16 29 29 15 30 30 109.6191 110.6071 105.9244 117.6 112.1307 111.741 104.4907 117.3457 105.173 104.5668 126.4714 115.4098 118.0835 118.5796 107.6028 107.6385 109.5567 106.2274 106.6355 126.6918 118.5833 114.6647 111.1472 111.9396 108.2024 111.3068 108.479 105.5015 123.4835 119.6795 116.7979 115.7885 123.2902 120.8809 122.2323 119.9715 117.7962 122.1103 119.809 118.0807 120.8686 120.5127 118.6183 119.5108 120.1513 120.3379 119.4536 120.1884 120.3579 117.6691 121.0734 121.2572 123.7716 115.2754 120.953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 26 26 26 16 16 9 9 1 1 8 8 17 17 1 1 4 4 17 17 3 3 10 10 3 3 6 6 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 4 4 5 5 5 5 20 20 21 21 3 3 12 12 3 3 9 9 4 4 22 22 6 6 23 23 8 8 24 24 10 10 27 27 12 12 29 29 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 3 3 3 9 9 16 16 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 4 8 17 4 8 17 7 8 15 30 6 10 6 10 6 10 9 12 9 12 9 12 5 11 5 11 13 22 13 22 4 11 4 11 4 11 9 20 21 9 20 21 9 20 21 14 23 14 23 2 8 2 8 2 8 2 7 2 7 15 24 15 24 14 27 14 27 13 28 13 28 16 29 16 29 11 28 11 28 2 30 2 30 58.7539 -167.1357 -54.633 -57.6838 76.4265 -171.0708 -178.1365 -0.4341 0.1611 -179.8755 93.7605 -84.0216 -37.577 144.641 -153.2746 28.9433 -73.8439 103.8074 57.6714 -124.6773 173.7011 -8.6476 3.3017 -179.6813 -178.9691 -1.9521 179.319 -0.7188 1.3405 -178.6973 -22.2488 160.6336 102.6932 -74.4245 -142.7219 40.1604 70.8657 -54.2919 -170.1256 -53.1192 -178.2768 65.8894 -167.9414 66.901 -48.9328 1.5002 -178.5343 178.8683 -1.1661 111.2276 -66.5346 -123.2609 58.9768 -7.615 174.6227 178.3138 -4.0968 0.5998 178.1892 -178.3052 1.4605 -0.4997 179.266 -0.1546 179.7417 179.8825 -0.2213 -0.3072 179.6693 179.7267 -0.2969 0.2573 -179.945 -179.5127 0.285 -0.3762 179.6474 179.7278 -0.2486 -0.08 179.9586 -179.8773 0.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7272 LenP2D= 24898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.70D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00573 0.00714 0.01097 0.01216 0.01414 0.01540 0.01692 0.02000 0.02016 0.02029 0.02130 0.02188 0.02210 0.02224 0.02235 0.02286 0.02317 0.02354 0.02544 0.02994 0.03357 0.05081 0.05422 0.05630 0.06167 0.06689 0.06948 0.09136 0.09507 0.10261 0.12180 0.15336 0.15857 0.15988 0.15999 0.16000 0.16001 0.16004 0.16035 0.16091 0.16240 0.17906 0.20642 0.22000 0.22164 0.22568 0.22658 0.23650 0.23987 0.24617 0.25157 0.28513 0.29583 0.30020 0.30954 0.32079 0.33727 0.33822 0.33831 0.33950 0.34248 0.34751 0.34911 0.34929 0.35131 0.35323 0.35374 0.35530 0.35649 0.39910 0.40177 0.42327 0.43113 0.43781 0.44628 0.44878 0.45515 0.46214 0.47322 0.47865 0.49625 0.53630 0.54158 RFO step: Lambda=-2.12143417D-07. 1 2 0.00080115 0.00000040 0.00000157 0.00000155 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 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 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 2.82476 1.94182 1.93881 2.58982 2.57821 2.93048 2.88301 2.09275 2.70260 2.69167 2.89261 2.92267 2.09762 2.09198 2.68895 2.86747 2.09216 2.08476 2.69279 2.67191 2.66175 2.07576 2.66218 2.07446 2.66831 2.07165 2.66942 2.07025 2.07040 2.66696 2.06810 2.07171 1.95854 1.98354 1.93774 2.06643 1.98499 1.90412 1.82995 2.04588 1.83249 1.84647 2.22099 1.99560 2.06528 2.06359 1.89329 1.88178 1.87893 1.88885 1.84599 2.19966 2.06480 2.01791 1.95264 1.91212 1.90523 1.95498 1.86500 1.87097 2.13922 2.09016 2.05260 2.01798 2.14109 2.12286 2.14037 2.06715 2.07566 2.13996 2.06454 2.07868 2.09779 2.08613 2.09923 2.07651 2.09975 2.10691 2.07935 2.09819 2.10564 2.06179 2.11793 2.10345 2.14662 2.02240 2.11416 0.88509 -3.07819 -1.10699 -1.33159 0.98832 2.95952 -3.08634 0.00221 0.00494 -3.13760 1.56143 -1.52387 -0.68842 2.50946 -2.73119 0.46669 -1.26445 1.82323 1.02323 -2.17227 3.05838 -0.13711 0.11858 -3.06824 -3.08128 0.01509 3.07754 -0.06868 -0.01315 3.12381 -0.44559 2.74016 1.69847 -1.39897 -2.59329 0.59246 1.24914 -0.92970 -2.97357 -0.90212 -3.08096 1.15835 -2.88990 1.21445 -0.82942 -0.00793 3.13882 3.09310 -0.04333 1.96263 -1.12652 -2.16570 1.02833 -0.12170 3.07233 3.08479 -0.11298 -0.00400 3.08142 -3.09151 0.04174 -0.00118 3.13207 0.00314 3.13884 -3.13380 0.00190 -0.00212 -3.14124 3.13428 -0.00485 0.00771 -3.13965 -3.12548 0.01035 0.00459 -3.13948 -3.13108 0.00804 -0.00988 3.13271 3.13743 -0.00317 0.00019 0.00000 0.00000 -0.00005 0.00001 -0.00009 -0.00002 -0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00007 0.00000 -0.00007 0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00004 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00076 0.00007 0.00003 -0.00014 0.00001 -0.00022 -0.00003 -0.00007 -0.00001 0.00012 0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00006 -0.00003 -0.00008 0.00000 -0.00011 0.00004 -0.00003 0.00000 0.00009 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00057 -0.00078 0.00000 -0.00003 0.00011 -0.00026 -0.00057 0.00016 0.00017 0.00035 0.00029 -0.00018 -0.00006 -0.00022 0.00021 -0.00005 0.00008 0.00003 -0.00004 0.00020 -0.00007 -0.00010 0.00010 -0.00021 0.00006 -0.00021 -0.00001 0.00029 0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00003 0.00010 -0.00015 0.00005 0.00014 -0.00020 0.00006 -0.00005 -0.00011 0.00015 -0.00006 0.00006 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00012 -0.00013 0.00002 0.00002 -0.00004 0.00031 0.00039 0.00039 0.00148 0.00156 0.00157 -0.00051 -0.00033 -0.00010 -0.00014 0.00120 0.00015 0.00132 0.00027 0.00067 -0.00038 -0.00110 -0.00081 -0.00105 -0.00076 -0.00049 -0.00021 -0.00188 -0.00111 -0.00079 -0.00003 0.00083 0.00079 -0.00013 -0.00018 0.00164 0.00089 0.00177 0.00102 0.00180 0.00105 -0.00050 -0.00015 -0.00042 -0.00069 -0.00034 -0.00061 -0.00070 -0.00035 -0.00062 0.00005 0.00004 0.00075 0.00073 -0.00063 -0.00081 -0.00099 -0.00117 -0.00075 -0.00093 0.00077 0.00096 0.00049 0.00068 -0.00050 -0.00039 -0.00023 -0.00012 0.00026 0.00031 0.00031 0.00036 0.00008 0.00014 0.00009 0.00016 -0.00016 -0.00015 -0.00027 -0.00026 -0.00023 -0.00029 -0.00028 -0.00034 0.00034 0.00039 0.00033 0.00038 0.00025 0.00002 0.00005 0.00003 0.00001 -0.00020 -0.00013 0.00001 -0.00008 0.00003 -0.00008 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00012 0.00001 -0.00008 -0.00002 -0.00006 -0.00003 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 -0.00016 0.00000 -0.00007 0.00000 0.00000 -0.00004 0.00016 -0.00004 0.00003 -0.00009 0.00003 0.00004 -0.00006 -0.00014 0.00012 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00005 -0.00003 -0.00019 0.00000 0.00024 -0.00010 0.00008 -0.00019 0.00017 0.00003 -0.00010 -0.00005 0.00013 0.00007 -0.00009 0.00002 0.00003 -0.00008 0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00006 -0.00004 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00002 -0.00131 -0.00141 -0.00145 -0.00107 -0.00117 -0.00121 0.00025 -0.00010 -0.00010 -0.00002 -0.00055 -0.00071 -0.00045 -0.00061 -0.00034 -0.00050 0.00033 0.00035 0.00025 0.00027 0.00021 0.00022 0.00053 -0.00029 0.00070 -0.00012 0.00016 -0.00008 0.00001 -0.00022 -0.00041 0.00039 -0.00040 0.00040 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-0.00025 0.00008 0.00017 -0.00028 0.00011 -0.00002 -0.00014 0.00016 -0.00007 0.00010 -0.00003 -0.00007 0.00009 -0.00002 -0.00002 0.00017 -0.00016 0.00005 0.00001 -0.00006 -0.00100 -0.00102 -0.00106 0.00041 0.00039 0.00035 -0.00026 -0.00042 -0.00019 -0.00016 0.00065 -0.00056 0.00087 -0.00034 0.00034 -0.00087 -0.00076 -0.00047 -0.00080 -0.00050 -0.00028 0.00001 -0.00135 -0.00141 -0.00010 -0.00015 0.00099 0.00071 -0.00012 -0.00040 0.00122 0.00127 0.00137 0.00142 0.00150 0.00155 -0.00042 -0.00021 -0.00047 -0.00068 -0.00047 -0.00073 -0.00071 -0.00051 -0.00076 0.00028 0.00020 0.00024 0.00016 -0.00089 -0.00072 -0.00134 -0.00117 -0.00094 -0.00077 0.00095 0.00076 0.00065 0.00047 -0.00055 -0.00048 -0.00027 -0.00020 0.00027 0.00006 0.00055 0.00034 -0.00014 0.00006 -0.00006 0.00014 -0.00030 -0.00020 -0.00036 -0.00027 -0.00014 -0.00033 0.00007 -0.00012 0.00055 0.00051 0.00045 0.00042 2.82578 1.94190 1.93889 2.58971 2.57823 2.93006 2.88285 2.09269 2.70251 2.69182 2.89255 2.92266 2.09765 2.09199 2.68901 2.86741 2.09215 2.08473 2.69283 2.67184 2.66154 2.07577 2.66198 2.07448 2.66822 2.07163 2.66952 2.07024 2.07039 2.66693 2.06812 2.07168 1.95779 1.98275 1.93766 2.06641 1.98510 1.90382 1.82954 2.04600 1.83269 1.84672 2.22131 1.99546 2.06516 2.06323 1.89361 1.88176 1.87902 1.88885 1.84597 2.19987 2.06474 2.01777 1.95271 1.91172 1.90529 1.95501 1.86489 1.87134 2.13905 2.09030 2.05265 2.01784 2.14106 2.12302 2.14054 2.06690 2.07574 2.14012 2.06426 2.07879 2.09778 2.08599 2.09939 2.07644 2.09985 2.10688 2.07927 2.09828 2.10563 2.06177 2.11811 2.10329 2.14666 2.02242 2.11411 0.88409 -3.07920 -1.10804 -1.33118 0.98871 2.95987 -3.08660 0.00178 0.00474 -3.13776 1.56208 -1.52443 -0.68755 2.50912 -2.73085 0.46582 -1.26522 1.82277 1.02243 -2.17277 3.05810 -0.13710 0.11723 -3.06964 -3.08138 0.01493 3.07853 -0.06797 -0.01327 3.12341 -0.44437 2.74143 1.69984 -1.39755 -2.59179 0.59402 1.24872 -0.92991 -2.97404 -0.90280 -3.08144 1.15762 -2.89061 1.21394 -0.83018 -0.00765 3.13902 3.09334 -0.04317 1.96173 -1.12725 -2.16704 1.02716 -0.12264 3.07156 3.08574 -0.11222 -0.00335 3.08188 -3.09206 0.04126 -0.00145 3.13187 0.00341 3.13889 -3.13325 0.00224 -0.00225 -3.14119 3.13423 -0.00471 0.00742 -3.13985 -3.12584 0.01009 0.00445 -3.13981 -3.13101 0.00792 -0.00933 3.13322 3.13788 -0.00275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000024 0.003682 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.373708e-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 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 16 3 25 26 9 16 4 8 17 6 10 6 7 18 19 11 9 20 21 9 12 13 22 14 23 15 24 14 27 28 16 29 30 1.4948 1.0276 1.026 1.3705 1.3643 1.5507 1.5256 1.1074 1.4302 1.4244 1.5307 1.5466 1.11 1.107 1.4229 1.5174 1.1071 1.1032 1.425 1.4139 1.4085 1.0984 1.4088 1.0978 1.412 1.0963 1.4126 1.0955 1.0956 1.4113 1.0944 1.0963 -DE/DX = 0.0002|-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 = -0.0001|-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 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 3 3 25 9 1 1 1 4 4 8 3 3 6 6 6 6 7 7 18 4 4 5 5 5 5 9 9 20 3 3 9 2 2 7 4 4 13 6 6 14 8 8 15 10 10 14 11 11 13 12 12 16 2 2 15 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 26 16 4 8 17 8 17 17 6 10 10 7 18 19 18 19 19 5 11 11 9 20 21 20 21 21 9 12 12 7 8 8 13 22 22 14 23 23 15 24 24 14 27 27 13 28 28 16 29 29 15 30 30 112.2161 113.6483 111.0243 118.398 113.7316 109.0983 104.8484 117.2204 104.9938 105.7947 127.2536 114.3395 118.3321 118.2348 108.4773 107.8183 107.6545 108.223 105.7672 126.0314 118.3044 115.6179 111.8783 109.5566 109.1616 112.012 106.8564 107.1984 122.5685 119.7572 117.6055 115.6215 122.6757 121.6309 122.634 118.4388 118.9267 122.6105 118.2894 119.0994 120.1947 119.5266 120.277 118.9754 120.3068 120.7169 119.138 120.2174 120.6445 118.1318 121.3487 120.5187 122.9921 115.8752 121.1327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 26 26 26 16 16 9 9 1 1 8 8 17 17 1 1 4 4 17 17 3 3 10 10 3 3 6 6 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 4 4 5 5 5 5 20 20 21 21 3 3 12 12 3 3 9 9 4 4 22 22 6 6 23 23 8 8 24 24 10 10 27 27 12 12 29 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 3 3 3 3 3 9 9 16 16 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 4 8 17 4 8 17 7 8 15 30 6 10 6 10 6 10 9 12 9 12 9 12 5 11 5 11 13 22 13 22 4 11 4 11 4 11 9 20 21 9 20 21 9 20 21 14 23 14 23 2 8 2 8 2 8 2 7 2 7 15 24 15 24 14 27 14 27 13 28 13 28 16 29 16 29 11 28 11 28 2 30 2 50.7118 -176.3672 -63.4257 -76.2946 56.6264 169.568 -176.8342 0.1264 0.283 -179.771 89.4635 -87.3112 -39.4436 143.7817 -156.4857 26.7396 -72.4478 104.4636 58.6265 -124.462 175.2325 -7.856 6.7942 -175.797 -176.5445 0.8644 176.3302 -3.9352 -0.7535 178.9811 -25.5306 156.9994 97.3151 -80.1549 -148.5845 33.9455 71.5703 -53.268 -170.3732 -51.6879 -176.5261 66.3687 -165.579 69.5828 -47.5224 -0.4545 179.8409 177.2218 -2.4829 112.4502 -64.5451 -124.0856 58.9191 -6.9731 176.0316 176.7453 -6.4735 -0.229 176.5521 -177.1306 2.3915 -0.0677 179.4544 0.18 179.842 -179.5534 0.1086 -0.1212 -179.98 179.5811 -0.2777 0.4419 -179.8885 -179.0766 0.5931 0.2628 -179.879 -179.3977 0.4604 -0.5659 179.4908 179.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:14,13,15,11,10,12,5,7,16,6,4,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:30NN2CC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;;s4s5;s5;s3;s2s7s8;s4;s6;s8;s10;s11s13;s12;s2s15;s3;s5;s5;s7;s7;s10;s11;s12;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.447515 0.000000 1.470877 3.823168 0.000000 2.486611 4.521977 1.525986 0.000000 3.916093 3.426636 3.222557 2.613675 0.000000 3.444063 4.385734 2.622093 1.410146 1.513844 0.000000 3.360032 2.423069 3.001964 3.127499 1.521892 2.610012 0.000000 2.471135 2.424201 1.514265 2.597028 3.120937 3.168562 2.518808 0.000000 3.215361 1.359357 2.563410 3.227185 2.492500 3.205182 1.499820 1.395277 0.000000 3.218886 5.875238 2.489153 1.417894 3.868890 2.425167 4.528449 3.777298 4.602056 0.000000 4.642850 5.655338 3.881928 2.429577 2.466683 1.415672 3.835275 4.539836 4.562224 2.755277 0.000000 3.425563 2.776732 2.523552 3.698011 4.384212 4.403329 3.778764 1.403698 2.383940 4.634044 5.696610 0.000000 4.481295 6.865830 3.803721 2.461729 4.331481 2.825882 5.321597 4.985009 5.626156 1.393548 2.398127 5.878937 0.000000 5.071318 6.771910 4.350594 2.831495 3.781777 2.457736 5.041171 5.294533 5.609668 2.399415 1.392866 6.329605 1.383923 0.000000 4.616493 2.406557 3.808818 4.887197 4.992087 5.344311 4.244276 2.429601 2.746245 5.919202 6.626407 1.389608 7.095665 7.401874 0.000000 4.981809 1.349076 4.264178 5.169173 4.552514 5.284728 3.665179 2.750390 2.316703 6.395743 6.558600 2.369352 7.475404 7.544974 1.379367 0.000000 2.044986 4.505704 1.099588 2.101448 4.187002 3.405152 4.052683 2.083183 3.391976 2.500939 4.498277 2.496622 3.876899 4.695795 3.884606 4.657089 0.000000 4.711595 3.288258 3.768544 3.181968 1.098742 2.122496 2.154731 3.371216 2.683078 4.364615 2.822558 4.407005 4.746149 4.117434 4.812248 4.298675 4.596604 0.000000 4.597424 4.218205 4.134647 3.390065 1.098883 2.123066 2.111492 4.147839 3.402025 4.498679 2.575725 5.444419 4.726427 3.938743 6.008046 5.445116 5.133065 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2.538831 3.894906 4.747056 3.949138 4.739831 0.000000 4.724123 3.320017 3.783349 3.189813 1.110012 2.156887 2.159964 3.380790 2.692763 4.385899 2.920838 4.419213 4.816224 4.213673 4.831285 4.331280 4.626599 0.000000 4.695309 4.281774 4.222252 3.446277 1.107027 2.146067 2.165260 4.231091 3.464008 4.566402 2.585935 5.527874 4.798914 3.977738 6.086815 5.518389 5.223616 1.767893 0.000000 2.800375 3.221444 2.973759 3.180372 2.182675 2.863731 1.107123 2.901790 2.188040 4.492815 4.049381 4.238699 5.334434 5.148971 4.867658 4.412187 4.072387 3.080573 2.559613 0.000000 4.341507 2.440538 4.115792 4.236631 2.174666 3.550735 1.103209 3.438437 2.119060 5.639763 4.624941 4.546351 6.371755 5.940693 4.706571 3.804519 5.164213 2.522446 2.407549 1.779066 0.000000 3.287673 6.331770 2.626170 2.173845 4.802144 3.441798 5.242285 3.991339 5.074799 1.098446 3.879307 4.602718 2.165013 3.422531 5.984927 6.690515 2.180766 5.264213 5.542985 5.097387 6.340877 0.000000 5.536308 6.062871 4.829732 3.438817 2.638113 2.170339 4.116432 5.321378 5.079221 3.878641 1.097756 6.520454 3.424696 2.166533 7.331231 7.090224 5.542585 2.924538 2.314772 4.378886 4.641240 4.977043 0.000000 3.605134 3.918022 2.736995 3.944344 5.203698 4.941848 4.736439 2.174568 3.427666 4.553541 6.166730 1.096268 5.870000 6.575715 2.180931 3.423334 2.265223 5.212396 6.294449 5.018147 5.538249 4.259371 7.006869 0.000000 1.027565 5.411267 2.109939 2.738091 4.504444 3.770861 4.138290 3.375926 4.142888 3.072590 4.735750 4.291704 4.224726 4.942109 5.552104 5.977308 2.415805 5.344622 5.130742 3.469043 5.132049 2.935825 5.641928 4.294778 0.000000 1.025972 4.113455 2.125414 2.944397 3.627822 3.501081 2.798774 2.693963 2.934506 3.914632 4.713456 3.829038 5.040699 5.374686 4.813403 4.882653 2.967258 4.497315 4.221037 2.011363 3.654230 4.112481 5.405047 4.246060 1.692621 0.000000 5.322366 7.971680 4.676352 3.471675 5.482460 3.959058 6.456227 5.942982 6.709749 2.177506 3.432856 6.725362 1.095529 2.185538 8.011500 8.524558 4.539842 5.883697 5.870169 6.366000 7.458585 2.492728 4.338448 6.515098 4.848502 5.892348 0.000000 6.195070 7.865688 5.496643 3.956697 4.676031 3.469746 6.025724 6.451664 6.711648 3.430787 2.176821 7.490168 2.184833 1.095607 8.563852 8.689248 5.814823 4.989229 4.641586 6.084966 6.791378 4.336124 2.494065 7.629880 5.938153 6.397456 2.530644 0.000000 5.486700 3.420501 4.731735 5.855696 6.118436 6.429034 5.392150 3.449749 3.878589 6.754621 7.708500 2.190734 7.982474 8.410088 1.094389 2.181305 4.644072 5.821942 7.151085 5.949752 5.765651 6.663093 8.312425 2.534126 6.381558 5.769737 8.740437 9.434447 0.000000 6.018599 2.090163 5.408428 6.299034 5.461588 6.350472 4.534881 3.884178 3.320763 7.531892 7.620596 3.429008 8.625506 8.664815 2.189408 1.096303 5.821625 5.066692 6.267297 5.271504 4.410226 7.773869 7.927079 4.351006 7.034967 5.870754 9.570797 9.636784 2.533863 0.000000 1.1020275 0.3712771 0.3252813 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7264 LenP2D= 24764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.88D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -650.249112577767 -650.336401807164 -0.087289229398 -650.480240271081 -0.143838463916 -650.484001019729 -0.003760748649 -650.489508973921 -0.005507954191 -650.489961093081 -0.000452119160 -650.489985967530 -0.000024874449 -650.489989268602 -0.000003301072 -650.489956229424 0.000033039178 -650.489956503473 -0.000000274049 -650.489956466638 0.000000036835 -650.489956631916 -0.000000165278 -650.489956636689 -0.000000004773 -650.489956637087 -0.000000000398 -650.489956637095 -0.000000000008 -650.489956637126 -0.000000000031 -650.489956637 16 6.480374683323e+02 -3.595432083087e+03 1.255078547113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.36807409e-01 -4.17791664e-01 1.90932064e-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 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 -0.003421456 -0.001378222 -0.011927240 -0.000003188 0.008694377 -0.003565422 -0.000051996 -0.005129315 0.011634415 0.001433261 -0.004233204 0.003165031 0.005781906 0.001998730 -0.004616475 0.003053516 0.009299127 0.003251847 -0.007096381 0.004888070 0.000026775 0.003659835 -0.013635857 0.001797785 -0.001050540 0.015480916 -0.008319763 -0.003617980 -0.003109756 -0.000854753 -0.000420380 0.003143591 -0.001546873 0.009158015 -0.012687291 0.000834206 0.004398015 -0.017934769 -0.001023941 0.008598202 0.015279695 0.004027719 -0.004285550 -0.014427224 0.006819631 -0.014654528 0.019548912 0.000605696 0.000255755 -0.004649231 0.002134798 -0.004488031 0.003560666 0.004225073 0.004501395 0.005228941 0.000889365 0.005492175 -0.003998629 -0.006875843 -0.004424550 0.001964785 0.000735013 -0.003996669 -0.006041294 -0.000187739 -0.001867964 0.006083352 -0.000713334 0.004010175 -0.005812138 0.000047651 0.005171735 -0.010278877 -0.002096027 -0.004261439 0.010049508 -0.007839305 0.004780871 -0.004900513 0.001255555 0.005987022 0.003016950 0.002166917 -0.005116963 -0.003262287 0.003507495 -0.007524264 0.003240989 0.002441741 0.019548912 0.006607212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.498962496649 -650.499096911505 -0.000134414856 -650.499091940594 0.000004970911 -650.499099189192 -0.000007248598 -650.499010980808 0.000088208383 -650.499010840662 0.000000140146 -650.499011348365 -0.000000507703 -650.499011480390 -0.000000132026 -650.499011500016 -0.000000019626 -650.499011500051 -0.000000000035 -650.499011500146 -0.000000000095 -650.499011500152 -0.000000000006 -650.499011500 12 6.471454331840e+02 -3.570347373906e+03 1.243107036703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 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 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 -13.993930 -13.978421 -9.944921 -9.942129 -9.932829 -9.920974 -9.919605 -9.918235 -9.915249 -9.913877 -9.906117 -9.905710 -9.905052 -9.905017 -9.903220 -9.900320 -0.863333 -0.815496 -0.775908 -0.731955 -0.731463 -0.695079 -0.682819 -0.659606 -0.606649 -0.592502 -0.562972 -0.542391 -0.531081 -0.512818 -0.459973 -0.455766 -0.450159 -0.433492 -0.414833 -0.412169 -0.404567 -0.395647 -0.385951 -0.370968 -0.359251 -0.356144 -0.351925 -0.341865 -0.333846 -0.319136 -0.315629 -0.302523 -0.299081 -0.289953 -0.253548 -0.229915 -0.224748 -0.217391 -0.199464 -0.180954 -0.057811 -0.051248 -0.038991 -0.035108 0.058689 0.078196 0.085507 0.092183 0.100550 0.106735 0.113420 0.125447 0.128926 0.133250 0.137046 0.141759 0.145872 0.156714 0.168516 0.172605 0.181163 0.185793 0.191945 0.196652 0.202264 0.218364 0.225321 0.240133 0.244149 0.248244 0.260253 0.273143 0.279538 0.284237 0.288994 0.306239 0.312866 0.318390 0.328204 0.335287 0.344940 0.346601 0.347935 0.349812 0.361616 0.370593 0.372115 0.374621 0.380599 0.383557 0.390332 0.396792 0.402052 0.409222 0.423205 0.426101 0.431888 0.445280 0.448671 0.462968 0.471789 0.483165 0.494964 0.507320 0.521128 0.539888 0.541369 0.561676 0.565843 0.574929 0.592204 0.610306 0.625102 0.637078 0.644135 0.657513 0.675728 0.679994 0.685614 0.704998 0.722075 0.747137 0.755354 0.775275 0.800417 0.843554 0.885492 0.907186 0.916019 0.916501 0.922141 0.935746 0.968343 0.971950 0.988104 1.022396 1.030372 1.053042 1.066294 1.078428 1.101385 1.114366 1.140942 1.153152 1.186822 1.205713 1.227348 1.260738 1.291602 1.316750 1.330241 1.401560 1.431337 1.478893 1.488259 1.576052 22.302268 22.399383 22.505358 22.549251 22.580324 22.585577 22.619044 22.670753 22.680294 22.682002 22.709980 22.724086 22.752354 22.793849 31.504330 31.544677 22.045950 22.048650 15.957936 15.954572 15.955430 15.953455 15.954520 15.955479 15.954667 15.955021 15.955401 15.955607 15.954550 15.956831 15.954461 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15938 0.83101 0.83811 0.78801 1.10454 1.06148 0.88984 0.39967 0.31059 0.16645 1.15979 0.83028 0.89038 0.74983 0.92417 1.12908 0.86476 -0.03294 0.28720 0.21487 1.17433 0.81389 0.71919 0.78214 0.87948 0.92401 0.79742 0.12361 0.23324 0.06131 1.17443 0.81379 0.75153 0.44187 0.88775 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0.20099 0.51913 0.25648 0.50923 0.24669 0.51382 0.26503 0.51507 0.28548 0.50954 0.24660 0.51721 0.25582 0.51676 0.25129 0.51570 0.24499 0.50207 0.22248 0.50248 0.23140 0.51626 0.25458 0.51618 0.25476 0.51382 0.25696 0.51668 0.24354 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 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 -0.549069 -0.017400 -0.508637 0.327570 -0.549289 0.307712 -0.524434 0.473483 -0.049264 -0.405161 -0.382014 -0.365301 -0.260441 -0.250361 -0.177393 -0.369943 0.224395 0.244076 0.221152 0.199440 0.243859 0.226970 0.231947 0.239312 0.275446 0.266125 0.229160 0.229067 0.229214 0.239777 0.00000 6.85972771e-01 -3.42116517e-01 1.40674007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7436 -0.8696 0.3576 1.9809 -89.4828 -89.4013 -94.5527 3.6547 -5.1988 -3.5808 1.6628 1.7443 -3.4071 3.6547 -5.1988 -3.5808 -0.0003 -3.9673 -11.2435 21.7458 -17.8590 36.6108 -5.0163 3.5934 11.6183 11.1604 -3086.2179 -965.6676 -449.9104 35.8250 -37.6166 10.5842 -17.5917 -31.6531 8.9783 -715.4030 -660.3143 -254.1796 -7.4573 -25.5087 -14.4146 0 -650.4990115 6.74E-9 5.643E-5 1.2362543,1.2968298,-2.5330841,2.7171955,-3.865184,-2.6622726 C01 [X(C14H14N2)] 0.6859728 -0.3421165 0.140674 @ -0.000049184 -0.000063911 -0.000252473 0.000045992 0.000006717 -0.000003856 0.000112815 0.000117353 0.000283775 -0.000109631 0.000008294 -0.000085921 0.000045884 0.000005659 0.000030386 -0.000052631 -0.000023736 -0.000035437 -0.000057154 0.000008461 -0.000023756 -0.000033610 -0.000086893 0.000014188 0.000006196 0.000010246 -0.000020854 0.000119369 0.000045138 0.000034875 0.000072788 -0.000075806 0.000039548 -0.000031895 0.000038209 0.000000651 -0.000066200 -0.000069383 -0.000024791 -0.000037135 0.000085127 -0.000017464 0.000047823 -0.000013114 -0.000015133 0.000001015 -0.000030171 0.000016944 0.000005259 -0.000004738 -0.000046848 -0.000010546 0.000016806 0.000008865 -0.000003965 0.000000764 0.000003755 0.000033901 0.000001150 0.000023201 -0.000014927 -0.000009386 0.000036275 -0.000019146 0.000002182 -0.000008182 -0.000023367 0.000008672 -0.000001097 0.000016984 0.000003890 -0.000014384 0.000014174 0.000004091 0.000028687 -0.000010864 0.000025659 0.000029785 0.000005591 0.000011126 -0.000007639 -0.000001809 -0.000006647 -0.000000282 -0.000017315 -0.000001714 -0.000004785 0.000011589 -0.000014047 0.000011966 196.16319999999996 AuxInfo=1/0/N:14,13,15,11,10,12,5,7,16,6,4,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:30NN2CC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;;s4s5;s5;s3;s2s7s8;s4;s6;s8;s10;s11s13;s12;s2s15;s3;s5;s5;s7;s7;s10;s11;s12;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000036698 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:14,13,15,11,10,12,5,7,16,6,4,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:30NN2CC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;;s4s5;s5;s3;s2s7s8;s4;s6;s8;s10;s11s13;s12;s2s15;s3;s5;s5;s7;s7;s10;s11;s12;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19780.inp" -scrdir="/scratch/" chk=000036698-Freq.chk nprocshared=8 mem=31GB #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 000036698 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 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 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 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 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| 0.000269 0.000056 0.011778 0.003130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.121643e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.5958727619 188 440 188 56 56 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 30 30 30 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 0 196.16319999999996 AuxInfo=1/0/N:14,13,15,11,10,12,5,7,16,6,4,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:30NN2CC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;;s4s5;s5;s3;s2s7s8;s4;s6;s8;s10;s11s13;s12;s2s15;s3;s5;s5;s7;s7;s10;s11;s12;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.413136 0.000000 1.494799 3.855160 0.000000 2.550499 4.570169 1.550744 0.000000 3.957828 3.486816 3.272574 2.638907 0.000000 3.499703 4.462797 2.671184 1.430156 1.530702 0.000000 3.364817 2.445243 3.045495 3.159557 1.546613 2.641028 0.000000 2.460540 2.453031 1.525622 2.626153 3.179081 3.232663 2.569235 0.000000 3.186298 1.370475 2.588155 3.260616 2.538413 3.262639 1.517401 1.424961 0.000000 3.300651 5.924597 2.500872 1.424372 3.904076 2.451061 4.569287 3.795581 4.636830 0.000000 4.689984 5.765745 3.929497 2.449471 2.500249 1.422931 3.873255 4.618624 4.640270 2.780893 0.000000 3.427418 2.821794 2.543211 3.734741 4.449338 4.477972 3.839510 1.413913 2.428350 4.652900 5.793836 0.000000 4.560554 6.957965 3.836427 2.485289 4.387406 2.863648 5.381540 5.037974 5.694890 1.408535 2.432689 5.936736 0.000000 5.139952 6.889229 4.401655 2.861200 3.830580 2.483943 5.095247 5.375052 5.695417 2.430463 1.408762 6.426185 1.412598 0.000000 4.612398 2.439276 3.843707 4.940912 5.062201 5.433729 4.299245 2.449716 2.784691 5.961667 6.749592 1.412008 7.182716 7.528435 0.000000 4.969678 1.364330 4.313191 5.236692 4.625442 5.382801 3.708061 2.788655 2.349065 6.460484 6.694530 2.421712 7.586366 7.688473 1.411293 0.000000 2.075879 4.567913 1.107437 2.125989 4.248117 3.461150 4.111749 2.115109 3.443498 2.495226 4.553825 2.538831 3.894907 4.747056 3.949138 4.739831 0.000000 4.724123 3.320018 3.783348 3.189813 1.110012 2.156886 2.159964 3.380790 2.692763 4.385898 2.920837 4.419213 4.816223 4.213672 4.831285 4.331280 4.626599 0.000000 4.695309 4.281774 4.222251 3.446277 1.107027 2.146067 2.165260 4.231091 3.464008 4.566402 2.585935 5.527874 4.798914 3.977737 6.086815 5.518389 5.223616 1.767893 0.000000 2.800375 3.221445 2.973759 3.180373 2.182674 2.863731 1.107123 2.901790 2.188040 4.492815 4.049382 4.238699 5.334434 5.148971 4.867657 4.412187 4.072387 3.080573 2.559613 0.000000 4.341507 2.440538 4.115791 4.236631 2.174666 3.550735 1.103209 3.438436 2.119060 5.639763 4.624941 4.546351 6.371755 5.940693 4.706570 3.804519 5.164213 2.522446 2.407548 1.779066 0.000000 3.287672 6.331769 2.626170 2.173844 4.802144 3.441797 5.242284 3.991338 5.074799 1.098445 3.879307 4.602718 2.165014 3.422531 5.984926 6.690515 2.180766 5.264212 5.542984 5.097387 6.340876 0.000000 5.536308 6.062871 4.829731 3.438817 2.638113 2.170339 4.116432 5.321378 5.079221 3.878641 1.097756 6.520454 3.424696 2.166533 7.331231 7.090224 5.542585 2.924538 2.314771 4.378886 4.641239 4.977042 0.000000 3.605133 3.918022 2.736995 3.944344 5.203698 4.941848 4.736439 2.174568 3.427666 4.553542 6.166731 1.096268 5.870000 6.575715 2.180930 3.423334 2.265222 5.212396 6.294448 5.018147 5.538249 4.259371 7.006869 0.000000 1.027565 5.411267 2.109939 2.738091 4.504444 3.770860 4.138290 3.375926 4.142888 3.072590 4.735750 4.291704 4.224727 4.942109 5.552103 5.977308 2.415806 5.344621 5.130742 3.469042 5.132048 2.935825 5.641927 4.294778 0.000000 1.025973 4.113455 2.125414 2.944397 3.627822 3.501081 2.798774 2.693963 2.934506 3.914633 4.713457 3.829039 5.040699 5.374686 4.813402 4.882654 2.967259 4.497315 4.221036 2.011363 3.654230 4.112480 5.405047 4.246059 1.692621 0.000000 5.322366 7.971680 4.676351 3.471674 5.482460 3.959058 6.456227 5.942982 6.709749 2.177506 3.432856 6.725362 1.095529 2.185538 8.011499 8.524558 4.539842 5.883696 5.870168 6.366000 7.458584 2.492728 4.338448 6.515097 4.848501 5.892348 0.000000 6.195070 7.865688 5.496643 3.956696 4.676031 3.469746 6.025724 6.451664 6.711648 3.430787 2.176821 7.490169 2.184832 1.095607 8.563852 8.689249 5.814823 4.989229 4.641586 6.084966 6.791378 4.336123 2.494066 7.629880 5.938153 6.397456 2.530644 0.000000 5.486699 3.420501 4.731735 5.855697 6.118436 6.429034 5.392150 3.449749 3.878589 6.754621 7.708501 2.190733 7.982475 8.410089 1.094389 2.181305 4.644072 5.821943 7.151085 5.949752 5.765651 6.663093 8.312425 2.534126 6.381558 5.769737 8.740437 9.434447 0.000000 6.018599 2.090162 5.408428 6.299035 5.461588 6.350472 4.534880 3.884178 3.320763 7.531892 7.620596 3.429007 8.625506 8.664815 2.189408 1.096303 5.821624 5.066692 6.267297 5.271504 4.410226 7.773868 7.927078 4.351006 7.034966 5.870754 9.570796 9.636784 2.533863 0.000000 C14H14N2 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 0 196.16319999999996 AuxInfo=1/0/N:14,13,15,11,10,12,5,7,16,6,4,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:30NN2CC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;;s4s5;s5;s3;s2s7s8;s4;s6;s8;s10;s11s13;s12;s2s15;s3;s5;s5;s7;s7;s10;s11;s12;s1;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1020275 0.3712771 0.3252813 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= 7750 NPrTT= 39718 LenC2= 7264 LenP2D= 24764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.88D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -650.277734247211 -650.355095030592 -0.077360783381 -650.487682602919 -0.132587572327 -650.492231739636 -0.004549136718 -650.498414730010 -0.006182990374 -650.499063798336 -0.000649068326 -650.499089328999 -0.000025530663 -650.499093262603 -0.000003933604 -650.499022914071 0.000070348532 -650.499023216389 -0.000000302317 -650.499023186742 0.000000029647 -650.499023349125 -0.000000162383 -650.499023353995 -0.000000004869 -650.499023354169 -0.000000000174 -650.499023354229 -0.000000000060 -650.499023354238 -0.000000000009 -650.499023354 16 6.471453648694e+02 -3.570347205079e+03 1.243106944094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 3.53D+02 7.36D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 7.86D+01 1.25D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 2.90D-01 6.04D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 7.50D-05 6.10D-04. 59 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 1.77D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 3.99D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 1.42D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.310 2.173 158.500 -2.170 5.717 100.465 353.091 11.947 338.999 -4.462 19.086 175.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1346.900S Thu May 4 22:00:21 2017 -13.99393 -13.97842 -9.94492 -9.94213 -9.93283 -9.92097 -9.91960 -9.91824 -9.91525 -9.91388 -9.90612 -9.90571 -9.90505 -9.90502 -9.90322 -9.90032 -0.86333 -0.81549 -0.77591 -0.73195 -0.73146 -0.69508 -0.68282 -0.65961 -0.60665 -0.59250 -0.56297 -0.54239 -0.53108 -0.51282 -0.45997 -0.45577 -0.45016 -0.43349 -0.41483 -0.41217 -0.40457 -0.39565 -0.38595 -0.37097 -0.35925 -0.35614 -0.35193 -0.34187 -0.33385 -0.31914 -0.31563 -0.30252 -0.29908 -0.28995 -0.25355 -0.22992 -0.22475 -0.21739 -0.19946 -0.18095 -0.05781 -0.05125 -0.03899 -0.03511 0.05869 0.07820 0.08551 0.09218 0.10055 0.10673 0.11342 0.12545 0.12893 0.13325 0.13705 0.14176 0.14587 0.15671 0.16852 0.17260 0.18116 0.18579 0.19195 0.19665 0.20227 0.21836 0.22532 0.24013 0.24415 0.24824 0.26025 0.27314 0.27954 0.28422 0.28899 0.30623 0.31286 0.31839 0.32820 0.33529 0.34494 0.34660 0.34793 0.34981 0.36161 0.37059 0.37211 0.37462 0.38060 0.38356 0.39033 0.39679 0.40205 0.40921 0.42319 0.42609 0.43188 0.44528 0.44866 0.46297 0.47179 0.48317 0.49496 0.50732 0.52113 0.53989 0.54137 0.56168 0.56584 0.57494 0.59221 0.61031 0.62510 0.63709 0.64413 0.65751 0.67573 0.67999 0.68562 0.70500 0.72207 0.74714 0.75534 0.77527 0.80042 0.84355 0.88549 0.90718 0.91602 0.91650 0.92214 0.93574 0.96834 0.97195 0.98811 1.02239 1.03037 1.05304 1.06630 1.07842 1.10138 1.11437 1.14094 1.15315 1.18682 1.20571 1.22735 1.26074 1.29161 1.31675 1.33024 1.40157 1.43133 1.47889 1.48826 1.57605 22.30227 22.39938 22.50536 22.54925 22.58032 22.58558 22.61904 22.67075 22.68029 22.68200 22.70998 22.72408 22.75235 22.79385 31.50433 31.54468 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 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 -0.549072 -0.017403 -0.508613 0.327599 -0.549323 0.307620 -0.524374 0.473450 -0.049251 -0.405099 -0.382028 -0.365295 -0.260433 -0.250357 -0.177401 -0.369940 0.224393 0.244099 0.221166 0.199426 0.243845 0.226964 0.231945 0.239313 0.275442 0.266118 0.229156 0.229065 0.229213 0.239775 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 N N C C C C C C C C C C C C C C -0.007512 -0.017403 -0.284220 0.327599 -0.084059 0.307620 -0.081103 0.473450 -0.049251 -0.178135 -0.150082 -0.125982 -0.031276 -0.021292 0.051812 -0.130164 0.00000 -6.84529840e-01 -3.49217666e-01 -1.30153763e-01 2.07310377e+02 2.17304008e+00 1.58500111e+02 -2.16955151e+00 5.71704907e+00 1.00464987e+02 0.0005 0.0007 0.0008 0.8904 7.3786 13.2002 42.3875 84.6764 108.0548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1859 84.6631 108.0424 131.7459 143.3310 201.5232 225.6544 271.3498 302.9864 322.3452 329.8545 364.3392 432.2441 461.9581 484.9039 540.6236 543.7723 576.0507 588.4070 601.4451 641.1686 656.7365 693.0426 732.6694 740.8234 770.6061 785.3094 814.1249 834.1413 857.2235 877.4354 912.5533 936.9916 948.8613 973.2031 982.1282 986.6994 1019.4051 1034.6872 1056.7919 1062.1287 1084.6490 1102.4040 1132.7977 1159.9380 1162.6384 1178.8223 1195.8379 1211.0515 1230.0386 1232.5485 1247.1283 1280.8159 1314.8178 1323.8319 1339.3401 1362.2674 1366.0604 1388.0984 1427.0916 1436.2365 1445.2281 1454.7762 1469.5185 1486.1146 1564.5526 1583.5598 1584.0423 1606.8462 1634.1645 2963.6076 2986.3963 2992.6431 3023.8485 3072.5762 3102.2882 3111.0930 3124.6997 3130.7579 3135.8363 3158.9959 3164.7130 3432.2263 3562.8411 4.5121 3.8735 4.1320 1.1779 2.6101 2.9918 3.6708 3.9886 4.0321 4.6570 3.3338 3.4528 2.5517 3.3861 4.4798 3.7120 3.4048 3.7319 2.8294 2.7334 2.3460 5.5131 4.0859 2.2305 3.7610 1.6113 1.9830 2.2050 3.4485 2.3536 1.5973 2.8230 1.3990 1.4426 2.0309 1.4792 1.3410 3.3960 2.9865 2.3763 2.5077 2.1512 2.2948 1.3592 1.1965 2.0127 1.2251 1.7866 1.5702 1.5301 1.7436 1.6713 1.4516 3.1551 1.8386 1.5125 1.4042 1.8720 2.5726 2.0817 2.2991 2.1542 1.2430 1.1309 2.1558 6.0304 5.9260 6.4457 6.0157 1.1029 1.0635 1.0845 1.0654 1.0959 1.0963 1.0876 1.0883 1.0873 1.0923 1.0916 1.1006 1.0996 1.0447 1.0964 0.0047 0.0164 0.0284 0.0120 0.0316 0.0716 0.1101 0.1730 0.2181 0.2851 0.2137 0.2700 0.2809 0.4257 0.6206 0.6392 0.5932 0.7296 0.5772 0.5826 0.5682 1.4010 1.1563 0.7054 1.2161 0.5637 0.7205 0.8611 1.4137 1.0190 0.7245 1.3851 0.7237 0.7653 1.1333 0.8407 0.7692 2.0793 1.8838 1.5636 1.6668 1.4911 1.6432 1.0276 0.9485 1.6029 1.0030 1.5053 1.3568 1.3640 1.5606 1.5315 1.4031 3.2136 1.8984 1.5985 1.5353 2.0583 2.9205 2.4979 2.7943 2.6510 1.5499 1.4389 2.8052 8.6972 8.7555 9.5291 9.1514 1.7353 5.5035 5.6984 5.6216 5.9040 6.0978 6.1671 6.2061 6.2550 6.3081 6.3245 6.4710 6.4883 7.2511 8.1997 0.1149 0.6875 3.4943 38.3222 11.0709 1.2910 4.2037 6.7628 3.0623 3.0930 0.4993 3.5237 4.0974 4.8341 1.3562 20.8830 4.9853 4.3250 1.9538 78.2098 145.0482 13.2096 28.9278 21.4787 2.2011 53.6054 37.9275 31.5739 1.2222 22.7761 9.5586 1.6184 0.3042 0.9465 3.7539 0.1176 0.1759 9.7607 2.5512 7.4126 2.6530 11.4367 3.2669 6.7666 1.4166 4.5252 1.1997 4.7233 8.1537 2.6388 2.0937 4.9120 4.4447 5.1413 2.5186 4.3423 1.8891 2.1903 2.4821 9.8283 1.1932 35.3732 16.2271 13.9197 25.4827 12.2591 13.8739 1.4111 0.7322 36.1788 18.1351 25.7998 31.1461 40.1486 15.4315 15.4984 6.3090 2.9772 25.8114 23.4509 36.6467 31.7545 4.4672 1.0253 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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