Gaussian 09 GINC-KIMIK2034 CBGUSER 000134179 EM64L-G09RevD.01 7-Jul-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 224.1765999999999 0 1 AuxInfo=1/0/N:6,7,8,15,16,13,14,17,18,11,10,9,12,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.2/rA:36N2NNN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2;;s1s2;s3s10;s9;s9;s10s13;s10s14;s4s12;s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s2;s15;s16;s13;s14;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3928.inp" -scrdir="/scratch/" chk=000134179.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134179 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 17 18 5 11 9 11 29 12 18 34 17 18 6 7 8 19 20 21 22 23 24 25 26 27 13 14 12 15 16 28 17 15 32 16 33 30 31 35 36 1.4697 1.2851 1.411 1.373 1.0169 1.3646 1.3672 1.0116 1.3724 1.3145 1.5283 1.5282 1.5284 1.0964 1.0966 1.0945 1.0962 1.0961 1.0953 1.0945 1.0965 1.0964 1.3945 1.3946 1.4426 1.3948 1.3949 1.1027 1.3727 1.3949 1.0855 1.3948 1.0871 1.0873 1.0872 1.081 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 11 12 12 18 17 1 1 1 6 6 7 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 2 2 13 12 12 15 1 1 2 3 3 10 9 9 15 9 9 16 10 10 13 10 10 14 4 4 12 3 3 4 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 11 11 29 29 18 34 34 18 6 7 8 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 14 14 15 16 16 2 28 28 10 17 17 15 32 32 16 33 33 13 30 30 14 31 31 12 35 35 4 36 36 115.6605 128.2915 113.7345 117.373 107.3132 127.0386 125.6438 104.7539 108.3999 107.8616 108.4045 110.6136 110.8483 110.6095 111.1309 110.4628 113.6121 107.4624 107.4581 106.411 111.0802 111.0752 111.4014 107.1597 107.9728 107.9745 113.5373 110.4934 111.1139 106.4988 107.4245 107.4762 119.9904 119.9642 120.0454 120.0129 119.9854 120.0017 131.8887 120.9748 107.1347 123.2602 105.0705 131.6693 119.9806 122.028 117.9657 119.9744 120.7235 119.3018 119.9967 121.4292 118.5701 120.0012 121.777 118.2181 111.0567 120.7514 128.1916 111.8056 122.0901 126.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 11 11 29 29 9 9 29 29 18 18 34 34 12 12 34 34 18 18 17 17 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 14 14 2 2 13 13 15 15 16 16 12 12 16 16 12 12 15 15 3 3 10 10 9 9 32 32 9 9 33 33 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 11 11 9 9 9 9 11 11 11 11 12 12 12 12 18 18 18 18 17 17 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 6 7 8 2 28 13 14 13 14 1 28 1 28 10 17 10 17 4 36 4 36 12 35 3 36 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 32 15 32 16 33 16 33 3 17 3 17 13 30 13 30 14 31 14 31 4 35 4 35 10 30 10 30 10 31 10 31 59.9942 179.7972 -60.402 -179.9929 -0.5416 -29.937 150.0592 159.2865 -20.7174 -0.0159 -179.5236 170.4735 -9.0342 179.9772 -0.0056 0.709 -179.2738 -0.0184 -179.892 179.2628 -0.6108 -0.0376 179.7879 0.0338 179.9013 52.681 171.8637 -68.6494 -65.3846 53.7981 173.285 171.5449 -69.2724 50.2145 59.5464 -59.6242 179.9618 177.9404 58.7697 -61.6443 -58.8507 -178.0214 61.5646 68.1135 -172.3157 -53.1068 -50.7476 68.8232 -171.968 -173.8205 -54.2497 64.9592 -179.9939 -1.878 0.0099 178.1259 179.9991 -0.2077 -0.0048 179.7884 -149.9749 30.0028 30.0159 -150.0064 179.9976 0.7388 0.0068 -179.252 -179.9925 0.7252 -0.0017 -179.284 0.0268 -179.7824 -179.9539 0.2369 -0.0109 179.269 -178.2025 1.0774 0.0006 179.3083 -179.7955 -0.4878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8816 LenP2D= 28346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.66D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00385 0.00392 0.00403 0.00676 0.00794 0.01570 0.01800 0.01948 0.01991 0.02006 0.02114 0.02157 0.02158 0.02161 0.02168 0.02198 0.02249 0.02273 0.02349 0.02398 0.02574 0.03236 0.04013 0.04926 0.05509 0.05514 0.05566 0.05647 0.05650 0.05687 0.05716 0.05987 0.06616 0.15061 0.15742 0.15970 0.15980 0.15990 0.15993 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16053 0.16072 0.16115 0.16170 0.16200 0.16466 0.21944 0.22231 0.22929 0.22942 0.23496 0.23833 0.24315 0.24819 0.24960 0.27853 0.29602 0.29683 0.30152 0.33540 0.34066 0.34079 0.34086 0.34105 0.34112 0.34160 0.34245 0.34294 0.34486 0.35085 0.35135 0.35145 0.35201 0.35877 0.35912 0.38659 0.38951 0.40092 0.42303 0.42613 0.44204 0.44840 0.45609 0.45758 0.46195 0.46462 0.46723 0.47276 0.48943 0.51047 0.52675 0.56792 0.60986 0.73361 RFO step: Lambda=-4.83985112D-08. 1 2 0.00062571 0.00000037 0.00000012 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.84642 2.46197 2.67562 2.64359 1.93010 2.66208 2.62966 1.92526 2.64876 2.54733 2.93725 2.92223 2.93725 2.08791 2.08888 2.09027 2.08691 2.08688 2.08945 2.09030 2.08895 2.08795 2.68984 2.68973 2.77071 2.68867 2.69144 2.09745 2.65832 2.65678 2.06313 2.65505 2.07516 2.07041 2.07346 2.05520 2.05468 2.07974 2.26689 2.01100 2.00529 1.88840 2.18904 2.20419 1.83755 1.93123 1.84644 1.93105 1.91324 1.92694 1.91328 1.92424 1.92606 1.94964 1.89104 1.88888 1.88232 1.92273 1.92262 1.93857 1.88254 1.89810 1.89811 1.94953 1.92641 1.92424 1.88228 1.88879 1.89092 2.15156 2.05669 2.07493 2.10226 2.13094 2.04999 2.17338 2.17677 1.93303 2.16017 1.81647 2.30654 2.08929 2.06580 2.12805 2.10614 2.09203 2.08494 2.13140 2.07926 2.07238 2.11457 2.10162 2.06644 1.94278 2.10668 2.23326 1.93956 2.15217 2.19145 1.06968 3.14061 -1.07172 -3.14155 -0.00021 -0.00040 3.14046 -3.13964 0.00122 0.00272 -3.13865 -3.14122 0.00060 -3.14063 -0.00395 0.05787 -3.08864 0.00581 -3.13354 3.08986 -0.04949 0.00240 3.11384 -0.00498 3.13431 0.95720 3.04556 -1.14374 -1.07271 1.01565 3.10954 3.10099 -1.09384 1.00005 1.03726 -1.03747 3.14152 3.12008 1.04535 -1.05884 -1.04536 -3.12009 1.05890 1.14296 -3.04623 -0.95779 -1.00094 1.09306 -3.10169 -3.11040 -1.01641 1.07203 -3.13545 -0.00432 0.00688 3.13802 -3.14032 -0.01162 0.00058 3.12927 -2.80042 0.34760 0.34435 -2.79081 -3.13690 0.02314 0.00166 -3.12149 -3.13870 0.03909 0.00598 -3.09942 0.00100 -3.10771 3.13708 0.02837 -0.00810 3.11511 -3.13885 -0.01564 -0.00713 3.09897 -3.13589 -0.02978 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00003 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0.00021 0.00020 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00019 -0.00020 -0.00019 -0.00022 -0.00023 -0.00022 -0.00022 -0.00023 -0.00022 -0.00004 -0.00006 0.00000 -0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00040 0.00034 0.00031 0.00025 -0.00010 -0.00012 -0.00001 -0.00003 0.00005 0.00011 -0.00004 0.00002 -0.00002 -0.00001 0.00004 0.00004 0.00004 0.00005 0.00006 0.00007 0.00008 0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00000 -0.00010 0.00000 0.00003 -0.00008 -0.00001 -0.00003 -0.00001 -0.00006 -0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00005 -0.00001 0.00007 0.00001 0.00002 -0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00004 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-0.00027 -0.00014 -0.00015 -0.00002 -0.00009 0.00002 0.00022 0.00008 0.00004 0.00006 0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00011 -0.00015 -0.00012 -0.00003 -0.00006 -0.00003 -0.00010 -0.00013 -0.00010 -0.00035 -0.00037 -0.00034 -0.00035 -0.00037 -0.00035 -0.00034 -0.00037 -0.00034 -0.00034 -0.00064 -0.00019 -0.00049 0.00030 0.00033 0.00015 0.00018 -0.00021 -0.00045 -0.00031 -0.00055 -0.00013 -0.00016 -0.00003 -0.00006 0.00009 -0.00001 -0.00001 -0.00011 -0.00006 -0.00018 0.00014 0.00002 0.00013 0.00016 0.00044 0.00047 -0.00006 0.00005 -0.00009 0.00001 2.84640 2.46197 2.67558 2.64350 1.93009 2.66211 2.62953 1.92525 2.64873 2.54732 2.93721 2.92218 2.93724 2.08790 2.08888 2.09025 2.08689 2.08687 2.08945 2.09028 2.08894 2.08794 2.68985 2.68972 2.77070 2.68862 2.69145 2.09746 2.65829 2.65678 2.06314 2.65503 2.07516 2.07040 2.07345 2.05520 2.05468 2.07979 2.26699 2.01096 2.00523 1.88842 2.18899 2.20423 1.83755 1.93128 1.84646 1.93103 1.91327 1.92687 1.91327 1.92432 1.92604 1.94968 1.89102 1.88883 1.88228 1.92273 1.92263 1.93859 1.88256 1.89809 1.89807 1.94956 1.92640 1.92428 1.88225 1.88875 1.89092 2.15156 2.05673 2.07490 2.10227 2.13092 2.04998 2.17356 2.17662 1.93300 2.16009 1.81644 2.30664 2.08931 2.06578 2.12804 2.10616 2.09200 2.08496 2.13140 2.07930 2.07234 2.11458 2.10164 2.06642 1.94278 2.10666 2.23329 1.93957 2.15223 2.19139 1.06963 3.14062 -1.07171 3.14104 -0.00007 -0.00026 3.14044 -3.13978 0.00093 0.00368 -3.13834 -3.13998 0.00118 -3.14062 -0.00376 0.05777 -3.08856 0.00554 -3.13368 3.08971 -0.04951 0.00231 3.11385 -0.00476 3.13439 0.95724 3.04561 -1.14371 -1.07273 1.01564 3.10950 3.10099 -1.09382 1.00004 1.03715 -1.03762 3.14140 3.12005 1.04529 -1.05888 -1.04546 -3.12022 1.05880 1.14261 -3.04660 -0.95814 -1.00129 1.09269 -3.10204 -3.11075 -1.01677 1.07168 -3.13579 -0.00496 0.00670 3.13753 -3.14002 -0.01129 0.00073 3.12946 -2.80064 0.34715 0.34404 -2.79136 -3.13702 0.02298 0.00163 -3.12155 -3.13861 0.03908 0.00597 -3.09953 0.00094 -3.10789 3.13722 0.02839 -0.00797 3.11528 -3.13841 -0.01516 -0.00719 3.09902 -3.13597 -0.02977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.002821 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.336905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 17 18 5 11 9 11 29 12 18 34 17 18 6 7 8 19 20 21 22 23 24 25 26 27 13 14 12 15 16 28 17 15 32 16 33 30 31 35 36 1.5063 1.3028 1.4159 1.3989 1.0214 1.4087 1.3916 1.0188 1.4017 1.348 1.5543 1.5464 1.5543 1.1049 1.1054 1.1061 1.1043 1.1043 1.1057 1.1061 1.1054 1.1049 1.4234 1.4233 1.4662 1.4228 1.4242 1.1099 1.4067 1.4059 1.0918 1.405 1.0981 1.0956 1.0972 1.0876 1.0873 -DE/DX = 0.0|-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 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 5 9 9 11 12 12 18 17 1 1 1 6 6 7 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 2 2 13 12 12 15 1 1 2 3 3 10 9 9 15 9 9 16 10 10 13 10 10 14 4 4 12 3 3 4 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 11 11 29 29 18 34 34 18 6 7 8 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 14 14 15 16 16 2 28 28 10 17 17 15 32 32 16 33 33 13 30 30 14 31 31 12 35 35 4 36 36 119.1604 129.8832 115.2218 114.8949 108.1973 125.4227 126.2909 105.2837 110.6516 105.7935 110.6409 109.6206 110.4056 109.6227 110.2506 110.3552 111.706 108.3485 108.225 107.8491 110.1642 110.1579 111.072 107.8618 108.7532 108.7536 111.6998 110.3753 110.2507 107.8465 108.2198 108.3417 123.2753 117.8398 118.8849 120.4505 122.0936 117.4557 124.5257 124.7197 110.7546 123.7685 104.0759 132.1548 119.7073 118.3618 121.9281 120.6731 119.8648 119.4581 122.1204 119.1329 118.7385 121.1562 120.4139 118.3984 111.3133 120.704 127.9562 111.1289 123.3103 125.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 11 11 29 29 9 9 29 29 18 18 34 34 12 12 34 34 18 18 17 17 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 14 14 2 2 13 13 15 15 16 16 12 12 16 16 12 12 15 15 3 3 10 10 9 9 32 32 9 9 33 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 5 5 5 11 11 9 9 9 9 11 11 11 11 12 12 12 12 18 18 18 18 17 17 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 6 7 8 2 28 13 14 13 14 1 28 1 28 10 17 10 17 4 36 4 36 12 35 3 36 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 32 15 32 16 33 16 33 3 17 3 17 13 30 13 30 14 31 14 31 4 35 4 35 10 30 10 30 10 31 10 61.2884 179.9434 -61.4048 180.0027 -0.0119 -0.023 179.935 -179.888 0.0699 0.1559 -179.8313 -179.9786 0.0342 -179.9449 -0.2266 3.316 -176.9658 0.3327 -179.5389 177.036 -2.8356 0.1375 178.4097 -0.2855 179.5826 54.8435 174.4975 -65.5314 -61.4617 58.1923 178.1634 177.6736 -62.6724 57.2987 59.4306 -59.4426 179.9958 178.7677 59.8944 -60.6672 -59.8949 -178.7681 60.6703 65.4868 -174.536 -54.8776 -57.3495 62.6277 -177.7139 -178.2131 -58.2358 61.4226 -179.648 -0.2473 0.3944 179.7952 -179.9269 -0.6656 0.0329 179.2942 -160.4525 19.9161 19.7297 -159.9017 -179.7309 1.3261 0.0951 -178.8479 -179.8344 2.2395 0.3426 -177.5835 0.0572 -178.0586 179.7413 1.6255 -0.4641 178.4829 -179.8428 -0.8958 -0.4088 177.558 -179.6731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:6,7,8,15,16,13,14,17,18,11,10,9,12,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.2/rA:36N2NNN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2;;s1s2;s3s10;s9;s9;s10s13;s10s14;s4s12;s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s2;s15;s16;s13;s14;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427562 0.000000 7.839969 6.491769 0.000000 8.661569 7.858581 2.220887 0.000000 1.469703 3.682934 9.294163 10.026870 0.000000 2.431798 4.109684 9.970029 10.814822 1.528283 0.000000 2.423502 4.849856 9.682709 10.083101 1.528240 2.513108 0.000000 2.431970 4.113278 9.968746 10.812001 1.528408 2.516805 2.513149 0.000000 3.109107 1.411012 5.108820 6.451634 4.551362 5.131973 5.419099 5.133398 0.000000 5.370403 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2.189069 3.919477 5.245245 6.936406 4.319920 5.437234 4.929149 3.396072 3.395721 4.735727 4.928825 5.437928 4.320763 3.899851 3.731020 2.510352 5.015694 0.000000 4.954973 2.648417 5.087273 6.960216 6.384583 6.884627 7.320153 6.889856 2.188243 3.452982 4.043048 4.694733 3.449248 1.098126 3.905877 2.167350 6.007533 6.461621 6.800808 7.977230 6.554862 7.270441 7.266867 8.360900 6.559682 7.981864 6.810479 4.496773 2.305743 5.001340 2.467063 4.341485 0.000000 8.075886 6.527646 1.018806 3.235792 9.555351 10.392454 9.861370 10.206334 5.228701 2.841486 7.760449 2.164749 5.222213 4.196927 4.205842 2.859727 3.208653 2.156999 10.119848 11.443242 10.435886 9.444974 9.585812 10.960144 10.246924 11.268855 9.791213 8.588344 6.701545 4.693461 2.292039 6.245789 4.670865 0.000000 7.176217 6.839753 3.285194 2.168914 8.378355 9.207323 8.046308 9.410380 5.494034 3.068369 7.533070 2.245804 4.469236 5.457698 3.129018 4.424885 1.087566 3.216042 8.695185 10.081197 9.675668 7.625509 7.450148 9.032423 9.871292 10.273890 9.059299 8.610024 7.536053 2.517162 4.889498 4.961224 6.468718 4.250575 0.000000 10.050127 8.822869 2.186424 2.168876 11.467601 12.335173 11.504594 12.229548 7.442139 4.661031 9.949109 3.308567 7.086368 6.594576 5.796479 5.195680 3.244050 1.087291 11.953243 13.338981 12.525301 11.018133 11.100150 12.570970 12.418919 13.238350 11.766650 10.871460 9.123301 5.839083 4.753102 7.979451 7.179846 2.593509 4.233965 0.000000 1.1640729 0.1433191 0.1317858 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8787 LenP2D= 28134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -761.887926172001 -761.917304592246 -0.029378420245 -762.132490489389 -0.215185897143 -761.454926741977 0.677563747412 -762.174239192029 -0.719312450052 -762.242621396927 -0.068382204898 -762.243913838780 -0.001292441853 -762.243980503213 -0.000066664433 -762.244018632132 -0.000038128919 -762.244100626412 -0.000081994280 -762.244100013337 0.000000613076 -762.244101123788 -0.000001110451 -762.244101166668 -0.000000042879 -762.244101187684 -0.000000021016 -762.244101188882 -0.000000001198 -762.244101189005 -0.000000000123 -762.244101189016 -0.000000000011 -762.244101189 17 7.597289574210e+02 -4.189955799217e+03 1.459373376689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14940036e+00 2.36324656e+00 2.92750494e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032134618 -0.012482467 0.001996284 0.022288495 0.002583764 -0.001943723 0.013412564 0.024287492 0.000671934 0.015261892 -0.029245522 -0.004086188 -0.002653245 0.001191963 -0.000373194 -0.013182460 -0.002361026 -0.010573370 0.000327074 -0.004927596 -0.000831294 -0.012745097 -0.004988617 0.009246837 -0.018748822 -0.001641756 0.001435750 0.016454514 -0.006032644 -0.002371377 -0.021578027 0.023910727 0.002598330 -0.027476003 0.002266869 0.001347698 0.002963736 -0.020416435 0.007763160 0.006351368 0.011984833 -0.003356760 -0.012960353 -0.005617000 0.002627700 -0.005873010 0.014780995 -0.000228702 -0.012618183 -0.031291726 -0.001525900 0.034512308 0.022576563 0.002996417 0.003886548 -0.002157053 -0.004009929 -0.006322872 -0.002490242 -0.001295074 0.001007278 0.006607491 0.002971777 0.003109299 -0.001142337 0.004710679 0.003165970 0.000193980 -0.004748393 -0.006929395 -0.001258398 -0.000186660 0.001052888 0.007161211 -0.001059439 -0.006401835 -0.002821475 0.000534800 0.003761463 -0.003162147 0.003450536 -0.005194045 0.004518660 0.000156623 -0.006397918 0.002426976 -0.000301326 0.004015960 -0.003570416 0.001700296 0.005367359 0.001694040 -0.003303852 -0.007245136 0.000742237 -0.001800153 -0.002911289 0.005957229 -0.002738145 -0.001775748 0.005444656 0.001736321 -0.003443730 -0.003284757 -0.001510836 0.005383835 0.000561928 0.000299171 0.034512308 0.010272462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.267390824440 -762.267433420556 -0.000042596115 -762.267507397163 -0.000073976607 -762.267506844183 0.000000552979 -762.267507783496 -0.000000939312 -762.267507813248 -0.000000029752 -762.267507849180 -0.000000035933 -762.267507850975 -0.000000001794 -762.267507851394 -0.000000000420 -762.267507851411 -0.000000000017 -762.267507851397 0.000000000014 -762.267507851 11 7.584592654910e+02 -4.151782969126e+03 1.441126686204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 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 -14.053173 -14.043944 -13.982105 -13.976137 -9.970110 -9.955109 -9.949564 -9.940428 -9.939548 -9.921829 -9.914714 -9.913843 -9.908305 -9.905543 -9.896674 -9.884946 -9.884858 -9.873274 -0.930412 -0.891236 -0.822884 -0.798444 -0.775583 -0.717576 -0.701169 -0.679985 -0.657159 -0.619057 -0.613366 -0.592575 -0.571084 -0.559931 -0.535521 -0.527916 -0.505199 -0.496662 -0.477096 -0.443976 -0.425151 -0.422043 -0.408012 -0.392588 -0.391566 -0.385116 -0.379266 -0.377809 -0.374799 -0.368277 -0.361167 -0.346111 -0.344366 -0.335767 -0.319555 -0.317817 -0.315279 -0.304888 -0.293012 -0.290813 -0.258097 -0.243773 -0.229433 -0.209592 -0.208157 -0.194511 -0.171366 -0.058472 -0.040919 -0.015997 0.005783 0.037061 0.041120 0.046825 0.077856 0.090144 0.106054 0.111097 0.115813 0.116581 0.119086 0.124102 0.128203 0.136462 0.147278 0.148480 0.156135 0.159619 0.168101 0.169261 0.175183 0.181935 0.183437 0.191130 0.205766 0.206639 0.211622 0.217008 0.222378 0.230341 0.240061 0.241009 0.244697 0.262828 0.271460 0.273288 0.281284 0.285121 0.286626 0.292145 0.296869 0.299364 0.311884 0.318245 0.326034 0.330434 0.335071 0.344811 0.352349 0.357170 0.359320 0.368739 0.372236 0.375662 0.378676 0.380576 0.384994 0.390507 0.397093 0.415585 0.420376 0.427522 0.430466 0.446673 0.447483 0.452832 0.461864 0.465865 0.481563 0.493312 0.498880 0.512252 0.527662 0.547296 0.553905 0.558203 0.571996 0.582140 0.602562 0.620568 0.628885 0.632486 0.655798 0.668224 0.683680 0.692716 0.726163 0.752186 0.769538 0.780680 0.796380 0.815222 0.829701 0.842360 0.852290 0.855893 0.882044 0.932244 0.935599 0.943783 0.957877 0.964086 0.982284 0.989060 1.037181 1.048126 1.061104 1.066207 1.081818 1.091414 1.105544 1.120948 1.131342 1.142334 1.143274 1.150204 1.165321 1.206860 1.229820 1.241691 1.253267 1.254883 1.287148 1.324980 1.377272 1.383950 1.432137 1.457703 1.478412 1.504866 22.296949 22.446219 22.472040 22.514446 22.526768 22.576084 22.598185 22.624379 22.637907 22.648428 22.654208 22.710061 22.729570 22.788595 31.464751 31.490188 31.522739 31.537322 22.044683 22.045435 22.047970 22.046869 15.956721 15.956947 15.955783 15.955068 15.961962 15.954414 15.954766 15.954652 15.954497 15.954191 15.953780 15.956430 15.956559 15.955923 1.804955 1.890598 1.851245 2.024767 1.606900 1.577179 1.653345 1.604437 1.747479 1.339137 1.346916 1.657896 1.420197 1.659693 1.513484 1.629485 1.353514 1.321110 1.524199 1.331464 1.480863 1.224018 1.382223 1.038123 1.268014 1.242264 1.255888 1.310221 1.250517 1.131918 1.424209 1.008716 1.184537 1.483763 1.293765 1.085322 1.103728 1.356654 1.226434 1.288363 1.326498 1.574039 1.151871 1.486841 1.907908 1.809757 1.508530 1.583328 1.366229 1.821837 1.855262 1.215836 1.596506 1.455066 1.164930 1.177493 1.286762 1.701142 1.408925 1.087434 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15973 0.83044 0.87200 0.78610 1.02079 1.00955 0.89228 0.16915 0.05164 0.30836 1.15910 0.83120 0.82021 0.73868 0.96649 0.98199 1.17726 0.09844 0.16048 0.48003 1.15920 0.83107 0.83433 0.73125 0.98548 1.01498 1.10941 0.11815 0.21780 0.42203 1.15987 0.83030 0.89505 0.75522 0.98399 1.03845 0.87013 0.08449 0.18043 0.27599 1.17447 0.81406 0.73976 0.47077 0.77836 0.87365 0.86939 0.03145 0.00308 0.00949 1.17428 0.81429 0.72731 0.68940 0.90656 0.91082 0.88298 0.21553 0.20970 0.16700 1.17428 0.81422 0.72785 0.69063 0.91757 0.85813 0.92578 0.21817 0.13301 0.24481 1.17428 0.81429 0.72732 0.68937 0.90742 0.91007 0.88280 0.21694 0.20863 0.16702 1.17439 0.81409 0.76445 0.32510 0.82623 0.93864 0.80461 -0.07210 -0.18965 0.19598 1.17431 0.81393 0.75146 0.43837 0.90158 0.91703 0.80081 -0.13991 -0.29870 0.21629 1.17439 0.81436 0.77679 0.39189 0.86247 0.92494 0.78990 0.13533 0.11107 0.20668 1.17434 0.81402 0.75863 0.34831 0.85849 0.87918 0.85209 -0.12531 -0.02788 0.19996 1.17435 0.81401 0.75070 0.55994 0.95839 0.90855 0.75938 0.08886 0.08644 0.23939 1.17433 0.81409 0.74434 0.56008 0.91317 0.91887 0.79756 0.11411 0.16269 0.26837 1.17437 0.81396 0.74886 0.59096 0.91669 0.93991 0.75602 0.05732 0.16799 0.24533 1.17436 0.81405 0.74770 0.54455 0.92376 0.91628 0.77732 0.15980 0.06648 0.25945 1.17433 0.81418 0.75428 0.53479 0.84276 0.92761 0.84313 0.09629 0.18684 0.24692 1.17438 0.81430 0.77482 0.42104 0.89893 0.83357 0.84589 0.12095 0.14157 0.22319 0.50934 0.26002 0.51000 0.27708 0.51298 0.28462 0.51035 0.26786 0.51034 0.26770 0.51129 0.29711 0.51297 0.28454 0.50999 0.27706 0.50936 0.26025 0.51523 0.29548 0.49994 0.19988 0.51587 0.24870 0.51823 0.27294 0.50295 0.17417 0.51608 0.26770 0.49230 0.19646 0.51556 0.22840 0.51197 0.22975 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.100022 -0.413883 -0.423676 -0.073933 0.235516 -0.697871 -0.704450 -0.698128 0.418252 0.424816 -0.187818 0.268154 -0.340003 -0.467588 -0.411411 -0.383739 -0.421124 -0.248630 0.230637 0.212916 0.202408 0.221795 0.221962 0.191603 0.202484 0.212956 0.230393 0.189282 0.300188 0.235436 0.208829 0.322881 0.216216 0.311241 0.256035 0.258274 0.00000 -1.38787066e+00 2.26473060e+00 3.83491944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5276 5.7564 0.9747 6.8213 -106.1305 -97.3530 -113.2369 15.8866 6.5985 1.0124 -0.5570 8.2205 -7.6634 15.8866 6.5985 1.0124 -49.1684 47.9138 11.0168 -14.1454 134.9492 43.8768 15.1351 -3.4277 2.7733 4.0166 -9367.5997 -1045.5672 -320.1212 737.5230 264.1436 21.7401 -10.6646 17.1017 -14.1269 -1853.2721 -1697.9344 -254.6880 -0.4253 15.4478 14.6457 0 -762.2675079 3.433E-9 1.969E-5 -0.4141466,6.111704,-5.6975574,11.8112952,4.9058035,0.7526873 C01 [X(C14H18N4)] -1.3878707 2.2647306 0.3834919 @ -0.000049361 0.000014514 0.000026350 -0.000056365 -0.000031227 -0.000010589 0.000055896 -0.000026047 0.000014330 -0.000010621 0.000003399 0.000021816 0.000002185 -0.000030288 -0.000004235 0.000014905 -0.000000858 0.000025996 0.000005918 0.000025989 0.000005944 0.000015028 0.000001434 -0.000017153 0.000007552 0.000029796 0.000011864 -0.000028146 -0.000002180 0.000009262 0.000100637 0.000009690 -0.000059517 -0.000007896 -0.000029941 -0.000029849 -0.000007006 0.000010958 -0.000018233 0.000004652 -0.000011128 -0.000001909 0.000036284 0.000002089 0.000005590 0.000006683 0.000001343 -0.000007211 0.000015502 0.000020488 -0.000000435 -0.000047414 0.000035535 -0.000010492 -0.000006343 0.000007877 -0.000006043 -0.000000865 0.000003439 -0.000004691 -0.000006191 -0.000003673 -0.000007111 -0.000004081 -0.000000902 -0.000006517 -0.000005082 -0.000003062 -0.000002394 0.000002197 -0.000003854 -0.000004028 -0.000000318 -0.000005597 0.000006395 -0.000002562 0.000001428 -0.000001344 -0.000005552 0.000001712 0.000000401 -0.000013285 -0.000002649 0.000008256 -0.000000100 -0.000002409 0.000026273 -0.000007994 0.000002478 -0.000010655 -0.000006483 -0.000000193 0.000006423 0.000002606 -0.000003280 0.000021085 -0.000003107 -0.000001478 0.000012319 -0.000006759 -0.000006764 0.000006153 0.000002760 -0.000000788 0.000000836 0.000002724 -0.000005852 -0.000006887 224.1765999999999 AuxInfo=1/0/N:6,7,8,15,16,13,14,17,18,11,10,9,12,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.2/rA:36N2NNN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2;;s1s2;s3s10;s9;s9;s10s13;s10s14;s4s12;s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s2;s15;s16;s13;s14;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000134179 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:6,7,8,15,16,13,14,17,18,11,10,9,12,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.2/rA:36N2NNN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2;;s1s2;s3s10;s9;s9;s10s13;s10s14;s4s12;s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s2;s15;s16;s13;s14;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4668.inp" -scrdir="/scratch/" chk=000134179-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 000134179 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000109 0.000023 0.071100 0.028664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.208253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.9294975796 216 504 216 65 65 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 36 36 36 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 0 224.1765999999999 AuxInfo=1/0/N:6,7,8,15,16,13,14,17,18,11,10,9,12,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.2/rA:36N2NNN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2;;s1s2;s3s10;s9;s9;s10s13;s10s14;s4s12;s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s2;s15;s16;s13;s14;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391712 0.000000 7.939661 6.636827 0.000000 8.815268 8.020998 2.259607 0.000000 1.506262 3.754639 9.386905 10.135378 0.000000 2.517176 4.314496 10.235456 10.996433 1.554325 0.000000 2.434751 4.820615 9.545726 9.960779 1.546377 2.534049 0.000000 2.517015 4.315054 10.138003 11.040646 1.554326 2.552753 2.534082 0.000000 3.045257 1.415876 5.260366 6.606316 4.547498 5.261654 5.263137 5.263043 0.000000 5.424726 4.282608 2.535805 3.759832 6.875582 7.700210 7.099568 7.700608 2.867983 0.000000 1.302819 1.398926 7.777901 8.953166 2.424569 3.008655 3.668496 3.009424 2.549874 5.319060 0.000000 6.779703 5.748801 1.408713 2.318809 8.188304 9.035345 8.253217 9.035643 4.334016 1.466194 6.762660 0.000000 2.970480 2.498457 4.992542 5.898424 4.401903 5.292690 4.691256 5.294982 1.423402 2.475480 3.096065 3.809597 0.000000 4.446314 2.431642 4.428841 6.123591 5.938629 6.569993 6.685710 6.571473 1.423343 2.464362 3.782154 3.815914 2.451386 0.000000 4.324260 3.765064 3.795434 4.502834 5.695586 6.598564 5.762502 6.598214 2.446648 1.422780 4.497135 2.507678 1.405908 2.807799 0.000000 5.442060 3.728399 3.033599 4.798275 6.947163 7.655519 7.468678 7.657939 2.457693 1.424250 4.995940 2.529265 2.827917 1.404994 2.433388 0.000000 7.445512 6.772912 2.219743 1.401664 8.751817 9.602473 8.580850 9.696246 5.370466 2.626229 7.633494 1.406724 4.559152 5.070578 3.161031 3.864804 0.000000 9.036329 7.913084 1.391554 1.347990 10.438893 11.302533 10.446164 11.242872 6.512570 3.677214 8.990553 2.268316 6.068364 5.773506 4.750533 4.378413 2.185826 0.000000 2.733039 4.384423 9.897535 10.536954 2.196701 1.104872 2.790243 3.515435 5.147656 7.382161 3.273754 8.659688 5.074253 6.420804 6.286313 7.408926 9.144212 10.908010 0.000000 3.474167 5.388782 11.259701 11.935425 2.198427 1.105390 2.765245 2.822101 6.336020 8.724644 4.047976 10.032569 6.292877 7.661015 7.569274 8.733130 10.535805 12.295560 1.792083 0.000000 2.840092 4.072324 10.380011 11.339788 2.216113 1.106121 3.511949 2.799555 5.223881 7.869383 2.830226 9.266720 5.546468 6.415756 6.909947 7.621906 9.967285 11.526612 1.791280 1.787437 0.000000 2.666225 4.906898 9.115348 9.487348 2.188199 3.500073 1.104347 2.773692 5.168687 6.763177 3.909996 7.846504 4.453347 6.561476 5.405806 7.234681 8.142839 9.976085 3.795781 3.788463 4.369140 0.000000 2.666224 4.906436 9.191159 9.451367 2.188104 2.773544 1.104327 3.500029 5.167603 6.762813 3.909456 7.846235 4.451380 6.560345 5.406070 7.232815 8.064747 10.023101 2.572617 3.104304 3.803015 1.785288 0.000000 3.420067 5.807756 10.633916 10.985864 2.200757 2.794356 1.105691 2.794423 6.340635 8.199093 4.566838 9.332780 5.796855 7.763958 6.851542 8.571617 9.612173 11.510024 3.163801 2.567349 3.807778 1.796458 1.796446 0.000000 2.839455 4.072221 10.281678 11.382562 2.216051 2.799867 3.511956 1.106141 5.224557 7.869012 2.830449 9.266248 5.547985 6.416523 6.908890 7.623587 10.058281 11.466447 3.809758 3.168867 2.591264 3.802961 4.369022 3.808049 0.000000 3.474271 5.389221 11.168442 11.978051 2.198710 2.822047 2.765962 1.105423 6.337350 8.725328 4.048529 10.033226 6.295202 7.662412 7.569357 8.735506 10.624762 12.239231 3.838689 2.641140 3.167959 3.105206 3.789056 2.568151 1.787450 0.000000 2.733104 4.385953 9.725002 10.615949 2.196721 3.515468 2.789971 1.104895 5.150601 7.383269 3.275501 8.660573 5.078705 6.423956 6.286003 7.413704 9.312061 10.802468 4.362988 3.838488 3.809767 2.572423 3.795543 3.163410 1.791255 1.792051 0.000000 2.139270 2.071080 8.687892 9.973727 2.699188 2.920654 4.173658 2.922524 3.435653 6.284443 1.109923 7.744250 4.170254 4.481637 5.559572 5.799338 8.674498 9.943400 3.398035 3.868591 2.364578 4.545588 4.544613 4.893292 2.366445 3.869768 3.401361 0.000000 3.254259 1.021365 6.949285 8.532208 4.471668 4.852159 5.682336 4.852954 2.068899 4.778865 2.050150 6.223457 3.375925 2.537960 4.515533 3.939855 7.359254 8.282873 4.976787 5.906850 4.389377 5.816797 5.816205 6.612739 4.389592 5.907366 4.978763 2.224987 0.000000 4.741879 4.651100 4.086185 4.232460 5.959435 6.921739 5.735828 6.912593 3.432988 2.177718 5.171454 2.716739 2.158280 3.903230 1.095615 3.429076 2.863671 4.765915 6.566773 7.807373 7.385139 5.288983 5.297339 6.774923 7.375765 7.799490 6.550493 6.271353 5.483385 0.000000 6.470637 4.585948 2.756339 4.798090 7.976625 8.630228 8.550549 8.644711 3.439390 2.194230 5.921315 2.774857 3.924333 2.155062 3.438530 1.097230 4.142861 4.108871 8.376347 9.719919 8.523307 8.323981 8.313386 9.651524 8.537397 9.733366 8.402368 6.633875 4.608351 4.351948 0.000000 2.232154 2.728005 5.949932 6.621682 3.519714 4.509117 3.632683 4.509444 2.166669 3.471325 2.791472 4.695569 1.091763 3.432993 2.189069 3.919477 5.245245 6.936406 4.319920 5.437235 4.929149 3.396073 3.395721 4.735728 4.928825 5.437928 4.320763 3.899852 3.731020 2.510352 5.015694 0.000000 4.954972 2.648418 5.087272 6.960216 6.384583 6.884627 7.320153 6.889856 2.188242 3.452982 4.043048 4.694733 3.449247 1.098127 3.905876 2.167350 6.007533 6.461621 6.800808 7.977230 6.554861 7.270441 7.266866 8.360901 6.559682 7.981864 6.810479 4.496773 2.305743 5.001340 2.467062 4.341485 0.000000 8.075886 6.527647 1.018806 3.235792 9.555351 10.392454 9.861370 10.206334 5.228701 2.841486 7.760449 2.164749 5.222213 4.196927 4.205842 2.859727 3.208653 2.156999 10.119848 11.443242 10.435886 9.444975 9.585812 10.960144 10.246924 11.268855 9.791213 8.588344 6.701545 4.693461 2.292039 6.245788 4.670865 0.000000 7.176217 6.839753 3.285194 2.168914 8.378355 9.207324 8.046308 9.410381 5.494033 3.068369 7.533070 2.245804 4.469236 5.457697 3.129018 4.424885 1.087566 3.216043 8.695185 10.081197 9.675668 7.625509 7.450148 9.032424 9.871292 10.273890 9.059299 8.610024 7.536053 2.517162 4.889498 4.961224 6.468718 4.250575 0.000000 10.050127 8.822870 2.186425 2.168876 11.467601 12.335174 11.504594 12.229549 7.442139 4.661031 9.949110 3.308567 7.086369 6.594577 5.796479 5.195680 3.244050 1.087291 11.953244 13.338982 12.525301 11.018133 11.100151 12.570971 12.418920 13.238350 11.766651 10.871461 9.123301 5.839083 4.753103 7.979451 7.179846 2.593510 4.233965 0.000000 C14H18N4 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 0 224.1765999999999 AuxInfo=1/0/N:6,7,8,15,16,13,14,17,18,11,10,9,12,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.2/rA:36N2NNN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2;;s1s2;s3s10;s9;s9;s10s13;s10s14;s4s12;s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s2;s15;s16;s13;s14;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1640729 0.1433191 0.1317858 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= 10440 NPrTT= 53082 LenC2= 8787 LenP2D= 28134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -761.935145091083 -761.953743219791 -0.018598128708 -762.156765519729 -0.203022299938 -761.608302512240 0.548463007489 -762.214890468620 -0.606587956381 -762.266654025869 -0.051763557249 -762.267387204393 -0.000733178524 -762.267402719196 -0.000015514802 -762.267430410077 -0.000027690881 -762.267496589204 -0.000066179127 -762.267496092604 0.000000496600 -762.267496935887 -0.000000843283 -762.267496982657 -0.000000046770 -762.267497020034 -0.000000037377 -762.267497022795 -0.000000002761 -762.267497022883 -0.000000000088 -762.267497022917 -0.000000000034 -762.267497022893 0.000000000024 -762.267497023 18 7.584593482095e+02 -4.151783124075e+03 1.441126781263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754472. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 8.16D+02 2.49D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.41D+02 1.94D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 6.44D-01 9.90D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 3.53D-04 1.52D-03. 65 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 3.90D-08 2.27D-05. 10 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 3.74D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 8.54D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.141 -11.300 180.702 2.784 3.162 98.828 553.203 -27.771 386.141 5.266 9.790 151.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2207.400S Fri Jul 7 11:05:52 2017 -14.05317 -14.04394 -13.98210 -13.97613 -9.97011 -9.95511 -9.94956 -9.94043 -9.93955 -9.92183 -9.91471 -9.91384 -9.90830 -9.90554 -9.89667 -9.88494 -9.88486 -9.87328 -0.93041 -0.89123 -0.82288 -0.79844 -0.77558 -0.71758 -0.70117 -0.67998 -0.65716 -0.61906 -0.61337 -0.59257 -0.57108 -0.55993 -0.53552 -0.52792 -0.50520 -0.49666 -0.47709 -0.44397 -0.42515 -0.42204 -0.40801 -0.39259 -0.39156 -0.38511 -0.37926 -0.37781 -0.37480 -0.36828 -0.36117 -0.34611 -0.34437 -0.33577 -0.31955 -0.31782 -0.31528 -0.30489 -0.29301 -0.29081 -0.25810 -0.24377 -0.22943 -0.20959 -0.20816 -0.19451 -0.17136 -0.05847 -0.04092 -0.01600 0.00578 0.03706 0.04112 0.04683 0.07786 0.09015 0.10605 0.11110 0.11581 0.11658 0.11909 0.12410 0.12820 0.13646 0.14728 0.14848 0.15614 0.15962 0.16810 0.16926 0.17518 0.18194 0.18344 0.19113 0.20577 0.20664 0.21162 0.21701 0.22238 0.23034 0.24006 0.24101 0.24470 0.26284 0.27146 0.27330 0.28128 0.28513 0.28663 0.29215 0.29687 0.29937 0.31189 0.31825 0.32604 0.33043 0.33507 0.34482 0.35235 0.35717 0.35932 0.36874 0.37224 0.37566 0.37868 0.38058 0.38500 0.39051 0.39710 0.41559 0.42038 0.42752 0.43047 0.44668 0.44749 0.45283 0.46186 0.46587 0.48157 0.49331 0.49889 0.51225 0.52767 0.54730 0.55391 0.55820 0.57200 0.58214 0.60256 0.62057 0.62889 0.63249 0.65577 0.66822 0.68368 0.69272 0.72616 0.75219 0.76954 0.78068 0.79638 0.81523 0.82970 0.84236 0.85229 0.85590 0.88205 0.93225 0.93561 0.94379 0.95788 0.96409 0.98229 0.98906 1.03717 1.04813 1.06111 1.06621 1.08182 1.09142 1.10554 1.12095 1.13135 1.14233 1.14328 1.15021 1.16533 1.20686 1.22982 1.24169 1.25327 1.25488 1.28715 1.32499 1.37728 1.38396 1.43214 1.45771 1.47842 1.50487 22.29695 22.44622 22.47204 22.51445 22.52677 22.57609 22.59819 22.62438 22.63791 22.64843 22.65421 22.71006 22.72957 22.78860 31.46475 31.49019 31.52274 31.53732 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 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.100030 -0.413855 -0.423693 -0.073938 0.235524 -0.697824 -0.704433 -0.698145 0.418217 0.424827 -0.187818 0.268176 -0.339971 -0.467581 -0.411401 -0.383727 -0.421129 -0.248638 0.230626 0.212907 0.202393 0.221791 0.221963 0.191603 0.202480 0.212957 0.230399 0.189266 0.300183 0.235422 0.208818 0.322864 0.216207 0.311241 0.256036 0.258285 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 N N N N C C C C C C C C C C C C C C -0.100030 -0.113672 -0.112452 -0.073938 0.235524 -0.051898 -0.069076 -0.052309 0.418217 0.424827 0.001448 0.268176 -0.017107 -0.251375 -0.175979 -0.174908 -0.165093 0.009647 0.00000 -1.38265727e+00 2.28077391e+00 2.97666032e-01 3.39140836e+02 -1.12999479e+01 1.80702035e+02 2.78439907e+00 3.16239527e+00 9.88281013e+01 -7.0809 -0.4290 -0.0003 0.0002 0.0004 4.5365 12.6600 30.8271 55.4627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0723 30.8098 55.4606 58.8562 72.7258 120.5412 134.7867 177.6683 179.3971 189.3099 247.2622 257.6981 263.6686 286.1108 308.9950 338.9398 341.5909 395.8345 411.0460 414.8575 440.5909 467.4866 474.8222 532.0122 575.5325 590.5819 628.6575 636.7721 649.6174 663.8279 672.3576 734.7025 765.3469 780.2958 805.0621 810.0692 821.2091 869.0135 887.7355 904.4491 915.6153 933.1656 935.5994 939.3678 946.4493 951.9594 1003.3328 1005.1539 1019.6189 1027.9338 1052.9932 1099.4663 1114.6858 1117.9801 1138.0757 1195.8600 1202.5228 1225.9069 1227.3066 1242.9890 1278.8411 1289.2704 1306.7085 1321.7389 1358.0701 1365.3816 1366.8098 1374.1519 1392.1833 1400.9448 1416.4948 1430.7956 1451.7875 1460.3535 1463.2546 1476.1890 1478.7559 1484.6399 1489.7167 1515.7556 1569.5441 1587.9293 1628.4075 1644.3027 2954.7429 2973.6359 2976.9177 2984.0160 3066.9152 3073.0180 3080.5032 3081.3535 3088.6414 3090.1860 3103.2924 3129.3837 3142.3140 3177.4877 3227.4627 3239.6212 3546.3394 3590.2462 2.9686 3.8098 4.1149 4.5135 4.6864 4.8124 3.0026 3.7451 4.4632 1.0442 2.5123 1.2531 1.0918 3.4750 4.0054 2.9732 2.6372 4.0282 2.9976 3.1418 3.6562 3.5267 3.1017 2.3878 1.1985 5.2906 5.6399 2.2718 1.4471 3.3636 4.4165 3.4355 1.4224 5.1249 3.2071 1.4648 1.5979 1.4571 5.9941 1.6568 1.7100 1.4046 3.9732 1.2536 6.6139 1.4327 2.8993 1.3491 1.4161 1.3863 2.1443 1.9069 2.7520 1.6533 2.3381 1.2014 2.1808 3.0367 1.4841 3.0028 2.4253 1.8643 1.9398 2.2366 2.3344 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