Gaussian 09 GINC-KIMIK2068 CBGUSER 000273601 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:9,10,6,7,17,15,16,12,13,4,5,8,14,11,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,14.3,15.1/rA:38NNN1CCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1;s2;s6;s7;s8;s11;s11;s2s3;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23404.inp" -scrdir="/scratch/" chk=000273601.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273601 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 4 6 7 5 8 14 14 5 18 19 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 12 13 15 34 16 35 17 36 17 37 38 1.497 1.5002 1.5023 1.5017 1.502 1.384 1.161 1.5455 1.1108 1.1114 1.1117 1.1126 1.5294 1.1143 1.1113 1.5291 1.1132 1.1115 1.5097 1.1171 1.1135 1.0952 1.0987 1.095 1.0959 1.0987 1.0949 1.4027 1.402 1.3971 1.0898 1.398 1.0883 1.3989 1.0889 1.3983 1.0889 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 6 5 5 8 1 1 1 5 5 18 2 2 2 4 4 20 1 1 1 9 9 22 1 1 1 10 10 24 2 2 2 11 11 26 6 6 6 28 28 29 7 7 7 31 31 32 8 8 12 11 11 15 11 11 16 12 12 17 13 13 17 15 15 16 1 1 1 2 2 2 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 6 7 7 8 14 14 5 18 19 18 19 19 4 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 13 13 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 111.9565 111.0764 111.49 113.8121 113.3555 113.704 106.777 113.9019 110.4743 110.1584 109.7292 105.8002 107.5711 112.567 110.6457 110.1911 109.9249 105.9515 110.1544 107.9153 112.8078 108.9792 110.271 106.5596 109.8626 108.4755 112.7467 109.001 110.2044 106.4213 110.8674 106.9198 111.9545 109.2036 111.1598 106.5164 112.1747 110.7903 110.9593 107.0945 107.8163 107.8076 112.0791 110.9104 111.0258 106.8277 107.8886 107.9062 120.1962 119.8939 119.8996 119.9531 119.7656 120.2736 119.8847 120.4472 119.6667 120.1527 119.8625 119.9843 120.2062 119.8043 119.9885 119.9021 120.0459 120.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 2 2 14 14 3 3 13 13 -1 -2 181.2656 estimate D2E/DX2|estimate D2E/DX2 174.0598 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 8 14 14 14 5 5 5 14 14 14 1 1 1 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 26 26 27 27 8 8 13 13 8 8 12 12 11 11 34 34 11 11 35 35 12 12 36 36 13 13 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 5 18 19 9 22 23 9 22 23 10 24 25 10 24 25 4 20 21 4 20 21 11 26 27 11 26 27 2 20 21 2 20 21 2 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 13 12 13 12 13 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -145.3447 92.8314 -26.0749 89.2979 -32.526 -151.4324 72.7601 -168.375 -50.9303 -162.1105 -43.2456 74.1991 -159.0266 -39.9687 77.6305 75.3552 -165.5868 -47.9877 -91.8021 29.7762 148.111 136.1926 -102.2291 16.1057 169.634 50.6931 -65.603 -58.5297 -177.4707 66.2332 176.6943 53.6454 -62.7631 -59.1479 177.8032 61.3947 56.9428 -66.1062 177.4854 -68.9719 50.6504 170.3685 172.8157 -67.5619 52.1561 56.1798 175.8021 -64.4798 -68.6331 50.6687 170.6339 172.6319 -68.0663 51.8989 56.1882 175.49 -64.5448 -55.0946 126.0747 62.46 -116.3707 179.6938 0.8631 -178.6024 2.3993 0.2282 -178.7701 178.4053 -2.0181 -0.4288 179.1478 0.1401 -179.6051 179.1333 -0.6119 0.2624 179.89 -179.3175 0.3101 -0.3073 -179.9613 179.4376 -0.2164 0.1055 179.7594 -179.5215 0.1325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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 38 38 38 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= 52423 LenC2= 9157 LenP2D= 29312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00133 0.00226 0.00282 0.00370 0.00382 0.00436 0.00488 0.00563 0.00676 0.01455 0.01543 0.02060 0.02088 0.02097 0.02106 0.02109 0.02113 0.02116 0.02118 0.04055 0.04157 0.04463 0.04653 0.04852 0.05047 0.05338 0.05395 0.05446 0.05487 0.05525 0.05591 0.05605 0.05664 0.06444 0.08402 0.08995 0.09387 0.09444 0.09731 0.10257 0.12676 0.12860 0.12919 0.13301 0.13642 0.15542 0.15937 0.15979 0.15999 0.16000 0.16002 0.16005 0.16007 0.16062 0.16067 0.16098 0.19325 0.19898 0.21103 0.21959 0.21997 0.22191 0.22626 0.23143 0.23468 0.23899 0.24450 0.24571 0.25254 0.28018 0.29319 0.29607 0.30703 0.31889 0.32063 0.32154 0.32186 0.32248 0.32312 0.32354 0.32418 0.32430 0.32496 0.32846 0.32972 0.33158 0.33541 0.33830 0.33942 0.33947 0.34226 0.34364 0.34495 0.34636 0.34902 0.34945 0.34980 0.35016 0.35347 0.41666 0.41716 0.45168 0.45599 0.45847 0.46521 0.51289 1.23344 RFO step: Lambda=-2.95792904D-08. 1 2 0.00082215 0.00000051 0.00000054 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.79742 2.81096 2.81526 2.81078 2.80727 2.54306 2.27478 2.92742 2.11065 2.09000 2.09023 2.08627 2.91088 2.08820 2.11533 2.91093 2.09038 2.11447 2.88605 2.09226 2.09595 2.08933 2.08598 2.08989 2.08832 2.08595 2.08993 2.67762 2.67596 2.66783 2.07118 2.67067 2.07388 2.67310 2.07079 2.67096 2.07061 2.07044 1.98873 1.96871 1.97807 2.08733 2.09076 2.09783 1.92770 1.96418 1.90589 1.90242 1.89867 1.86294 1.97099 1.91189 1.88893 1.90261 1.91766 1.86903 1.97072 1.87721 1.94520 1.89253 1.91673 1.85672 1.97341 1.88278 1.93886 1.89453 1.91704 1.85237 2.00275 1.84570 1.92098 1.91420 1.90883 1.86583 1.95382 1.92204 1.92758 1.88546 1.87497 1.89827 1.95410 1.92333 1.92647 1.88298 1.87730 1.89793 2.11855 2.08660 2.07744 2.10224 2.08587 2.09486 2.10531 2.08836 2.08949 2.09880 2.09090 2.09346 2.09532 2.09211 2.09570 2.08719 2.09799 2.09794 3.15595 3.13360 -2.50095 1.65170 -0.41373 1.49486 -0.63567 -2.70111 1.28365 -2.91229 -0.88349 -2.71676 -0.62950 1.39929 -2.65438 -0.55924 1.46414 1.33610 -2.85195 -0.82857 -1.45769 0.66640 2.69855 1.81292 -2.34618 -0.31403 2.27165 0.15957 -1.84980 -0.99949 -3.11157 1.16225 -3.12153 1.03234 -1.01084 -0.95506 -3.08437 1.15563 1.07008 -1.05924 -3.10242 -1.07786 1.02003 3.11694 3.12693 -1.05837 1.03854 1.10481 -3.08048 -0.98357 -1.07457 1.02124 3.11785 3.12021 -1.06716 1.02945 1.10200 -3.08538 -0.98877 -0.67617 2.50290 1.39789 -1.70622 -2.84435 0.33472 -3.09661 0.06794 0.00769 -3.11094 3.09200 -0.05740 -0.01300 3.12079 0.00257 -3.13203 3.12109 -0.01352 0.00804 3.13765 -3.12574 0.00387 -0.00764 -3.13720 3.12696 -0.00260 0.00237 3.13193 -3.12722 0.00234 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 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2.79731 2.81097 2.81520 2.81079 2.80733 2.54315 2.27481 2.92745 2.11063 2.09000 2.09023 2.08627 2.91090 2.08818 2.11531 2.91095 2.09038 2.11444 2.88603 2.09226 2.09594 2.08935 2.08599 2.08989 2.08834 2.08596 2.08993 2.67761 2.67597 2.66784 2.07117 2.67068 2.07389 2.67311 2.07080 2.67096 2.07061 2.07044 1.98888 1.96892 1.97828 2.08770 2.09064 2.09761 1.92765 1.96421 1.90593 1.90237 1.89871 1.86294 1.97114 1.91186 1.88894 1.90254 1.91756 1.86905 1.97066 1.87720 1.94522 1.89259 1.91675 1.85668 1.97330 1.88272 1.93890 1.89464 1.91708 1.85236 2.00280 1.84568 1.92092 1.91421 1.90882 1.86586 1.95369 1.92204 1.92770 1.88543 1.87499 1.89830 1.95393 1.92335 1.92660 1.88292 1.87734 1.89798 2.11863 2.08652 2.07743 2.10223 2.08592 2.09481 2.10533 2.08836 2.08947 2.09881 2.09089 2.09346 2.09531 2.09211 2.09570 2.08718 2.09800 2.09794 3.15575 3.13351 -2.50041 1.65233 -0.41314 1.49476 -0.63569 -2.70116 1.28452 -2.91137 -0.88261 -2.71524 -0.62795 1.40081 -2.65337 -0.55820 1.46516 1.33650 -2.85151 -0.82816 -1.45793 0.66615 2.69832 1.81242 -2.34669 -0.31452 2.27094 0.15883 -1.85054 -0.99993 -3.11203 1.16178 -3.12138 1.03248 -1.01064 -0.95495 -3.08427 1.15579 1.07018 -1.05914 -3.10226 -1.07759 1.02017 3.11719 3.12719 -1.05823 1.03879 1.10507 -3.08035 -0.98333 -1.07390 1.02175 3.11851 3.12095 -1.06659 1.03017 1.10267 -3.08487 -0.98811 -0.67577 2.50330 1.39830 -1.70583 -2.84390 0.33517 -3.09660 0.06793 0.00771 -3.11094 3.09200 -0.05742 -0.01301 3.12075 0.00258 -3.13203 3.12111 -0.01350 0.00803 3.13768 -3.12573 0.00392 -0.00766 -3.13721 3.12693 -0.00261 0.00240 3.13194 -3.12723 0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.004276 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.158402e-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 R38 1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 4 6 7 5 8 14 14 5 18 19 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 12 13 15 34 16 35 17 36 17 37 38 1.4803 1.4875 1.4898 1.4874 1.4855 1.3457 1.2038 1.5491 1.1169 1.106 1.1061 1.104 1.5404 1.105 1.1194 1.5404 1.1062 1.1189 1.5272 1.1072 1.1091 1.1056 1.1039 1.1059 1.1051 1.1038 1.1059 1.4169 1.4161 1.4118 1.096 1.4133 1.0975 1.4145 1.0958 1.4134 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 4 4 6 5 5 8 1 1 1 5 5 18 2 2 2 4 4 20 1 1 1 9 9 22 1 1 1 10 10 24 2 2 2 11 11 26 6 6 6 28 28 29 7 7 7 31 31 32 8 8 12 11 11 15 11 11 16 12 12 17 13 13 17 15 15 16 1 1 1 2 2 2 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 6 7 7 8 14 14 5 18 19 18 19 19 4 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 13 13 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 113.9456 112.7988 113.3351 119.5952 119.7916 120.1966 110.449 112.5394 109.1995 109.0008 108.7857 106.7386 112.9292 109.5435 108.2274 109.0116 109.8738 107.0874 112.9139 107.556 111.4516 108.4338 109.8208 106.3821 113.0679 107.8752 111.0885 108.5487 109.8383 106.133 114.7493 105.751 110.0641 109.6757 109.368 106.9039 111.9458 110.1249 110.4423 108.029 107.4278 108.7628 111.9618 110.1989 110.3787 107.8866 107.5612 108.7435 121.3837 119.5536 119.0285 120.4493 119.5113 120.0264 120.6255 119.6541 119.7189 120.2524 119.7998 119.9467 120.0528 119.869 120.0746 119.5873 120.2061 120.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 2 14 3 13 -1 180.8226 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 8 14 14 14 5 5 5 14 14 14 1 1 1 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 26 26 27 27 8 8 13 13 8 8 12 12 11 11 34 34 11 11 35 35 12 12 36 36 13 13 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 5 18 19 9 22 23 9 22 23 10 24 25 10 24 25 4 20 21 4 20 21 11 26 27 11 26 27 2 20 21 2 20 21 2 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 13 12 13 12 13 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -143.2937 94.6357 -23.7049 85.6492 -36.4214 -154.762 73.5476 -166.8616 -50.6204 -155.6587 -36.068 80.1733 -152.085 -32.0423 83.8889 76.5528 -163.4045 -47.4733 -83.5196 38.1816 154.6154 103.8725 -134.4262 -17.9925 130.1559 9.1426 -105.9856 -57.2666 -178.2799 66.5918 -178.8506 59.1487 -57.9171 -54.7209 -176.7216 66.2127 61.311 -60.6897 -177.7555 -61.7567 58.4435 178.5875 179.16 -60.6399 59.5042 63.3012 -176.4986 -56.3546 -61.5686 58.5125 178.6395 178.775 -61.1439 58.983 63.1398 -176.7791 -56.6522 -38.7416 143.4059 80.0932 -97.7593 -162.9693 19.1782 -177.4227 3.8926 0.4408 -178.2438 177.1584 -3.2888 -0.7449 178.8079 0.1475 -179.4524 178.8253 -0.7745 0.4606 179.7742 -179.0919 0.2217 -0.4376 -179.7484 179.1616 -0.1492 0.1355 179.4463 -179.1766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:9,10,6,7,17,15,16,12,13,4,5,8,14,11,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,14.3,15.1/rA:38NNN1CCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1;s2;s6;s7;s8;s11;s11;s2s3;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756385 0.000000 5.717004 2.541634 0.000000 1.496986 2.458667 4.614662 0.000000 2.442390 1.501692 3.440753 1.545527 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3.550764 3.304106 4.505699 2.508551 3.107103 6.233248 7.062973 5.088283 4.046916 5.256733 1.785778 0.000000 3.477204 6.356701 7.150289 4.605726 5.028723 4.155710 2.186872 7.580689 5.380978 1.105944 8.572338 8.343741 9.946395 6.676278 9.534982 10.967955 10.786895 4.734602 5.522634 5.312129 4.419173 3.646042 4.712750 2.498140 2.509395 7.363725 8.202268 6.085994 5.265976 6.043034 1.783777 1.796143 0.000000 4.486993 2.719956 3.860354 3.069525 3.435969 5.034413 5.243841 2.775358 5.390949 6.722523 2.176914 1.096019 3.434276 3.120579 2.177809 3.919544 3.443284 2.639440 2.742788 4.183924 4.183186 6.064243 4.674499 4.995652 5.313601 3.094694 3.808271 4.651631 6.057847 6.104563 7.220048 6.945584 7.365023 0.000000 7.334016 4.049765 5.077101 6.003392 5.299071 7.981998 8.370660 2.738860 7.621613 9.533681 2.178852 3.436815 1.097452 4.432802 3.916968 2.177033 3.440911 6.227287 5.541760 5.324155 6.083941 9.044341 8.047181 8.000747 8.879727 3.270123 2.371132 6.617083 7.848102 8.379129 10.078616 9.279642 10.315756 4.341935 0.000000 6.790696 5.054676 5.561123 5.471124 5.935123 7.055545 7.491016 4.741111 7.327636 9.010929 3.445548 2.175205 3.915364 5.171375 1.095817 3.437843 2.179295 4.913337 4.984545 6.632649 6.654444 8.063642 6.428693 7.289791 7.328740 5.099597 5.577814 6.519133 8.143522 7.800456 9.427188 9.349499 9.592068 2.504823 5.012674 0.000000 8.932334 5.879026 6.467333 7.521337 7.177090 9.389635 9.935513 4.719952 9.095306 11.265918 3.447807 3.919375 2.177219 6.055859 3.438796 1.095718 2.179570 7.482127 6.931657 7.404980 7.988229 10.491291 9.179299 9.603507 10.215881 5.207561 4.714291 8.040404 9.550302 9.684766 11.762008 11.193744 12.008849 5.015154 2.503004 4.345933 0.000000 8.721816 6.264708 6.671959 7.322538 7.430269 9.016798 9.585006 5.464381 8.979349 11.056139 3.938103 3.443768 3.442512 6.350728 2.181924 2.180873 1.095629 6.982313 6.723107 7.924267 8.221283 10.089310 8.521958 9.323738 9.587023 5.904938 5.922552 8.005838 9.679669 9.444694 11.495710 11.230907 11.712509 4.348506 4.346538 2.512794 2.513681 0.000000 0.7576661 0.2086349 0.1845548 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= 204 204 204 205 205 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 52423 LenC2= 9269 LenP2D= 29675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -708.965234038614 -708.991245301386 -0.026011262772 -709.164119192798 -0.172873891412 -708.700986473936 0.463132718862 -709.264898817123 -0.563912343186 -709.300208612737 -0.035309795614 -709.300709036269 -0.000500423532 -709.300750693581 -0.000041657312 -709.300758996194 -0.000008302613 -709.300740885778 0.000018110416 -709.300740885123 0.000000000655 -709.300741052045 -0.000000166922 -709.300741181352 -0.000000129307 -709.300741216279 -0.000000034927 -709.300741217554 -0.000000001275 -709.300741217597 -0.000000000043 -709.300741217597 0.000000000000 -709.300741218 17 7.059930205265e+02 -3.930961810061e+03 1.373870083997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.54304531e-01 -1.62951824e+00 -3.71404758e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 1 1 1 0.000373489 -0.008464098 0.018271378 -0.003938793 0.027248602 -0.015502011 -0.033402791 0.076673430 0.021229510 0.006257812 0.002583699 -0.011676780 0.002738682 -0.005773194 0.010289565 0.005485706 0.007634830 -0.007069272 -0.004967719 0.003972268 -0.008883832 0.004205817 -0.010478518 0.001318321 0.001976479 -0.001626556 -0.003225917 0.002719946 0.003150745 -0.001277814 0.008102549 0.001679355 -0.008358234 0.004627736 -0.002052620 0.004837273 0.000480854 0.001315884 -0.003844027 0.035197555 -0.088834640 -0.017528015 0.000345478 -0.003543177 0.009499515 -0.009173626 0.002065073 -0.005809122 -0.009790322 -0.001332020 0.002634053 0.001253608 0.002157050 0.001042455 0.002543232 0.003971453 -0.001361676 -0.002963577 -0.002292412 0.002454648 -0.005116102 -0.004597024 0.000752680 -0.006251138 -0.000088207 0.000126204 -0.001279842 -0.000534908 0.004106640 0.001325168 -0.004031152 -0.001572966 -0.000674210 -0.002931771 0.002825626 -0.000023609 0.006419332 0.001396089 0.000290479 0.001751338 0.002649770 -0.006082326 -0.002468514 0.001179346 0.002040945 0.003302821 -0.001841056 0.002464674 -0.006883611 0.000054309 0.004176260 -0.003998666 0.000783264 -0.003218353 0.001584340 -0.002420035 0.004221838 0.004265468 0.004318738 0.003567743 -0.000527085 0.001846453 0.001805831 0.002120792 -0.004804867 -0.000764729 -0.001831407 0.004306924 -0.003860582 0.001079304 -0.002467089 -0.004694161 -0.000686203 0.001719953 0.088834640 0.013298754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.314035575929 -709.314053799162 -0.000018223233 -709.314053813185 -0.000000014023 -709.314053828160 -0.000000014976 -709.314053880720 -0.000000052560 -709.314053883310 -0.000000002590 -709.314053883379 -0.000000000069 -709.314053883421 -0.000000000042 -709.314053883 8 7.055313649587e+02 -3.934793008956e+03 1.375951579464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.049192 -13.994150 -13.989165 -9.955628 -9.951800 -9.945371 -9.929767 -9.925058 -9.924726 -9.923164 -9.911738 -9.911437 -9.911006 -9.910451 -9.909508 -9.889307 -9.886372 -0.892307 -0.841889 -0.803725 -0.782278 -0.714450 -0.692937 -0.692081 -0.679278 -0.648187 -0.637970 -0.584453 -0.565189 -0.553694 -0.542607 -0.513625 -0.493744 -0.466063 -0.451500 -0.440650 -0.427368 -0.422226 -0.407983 -0.403567 -0.395831 -0.386948 -0.384710 -0.378049 -0.365441 -0.360200 -0.346471 -0.339337 -0.327480 -0.324487 -0.320344 -0.315239 -0.311167 -0.307165 -0.302773 -0.298725 -0.294133 -0.284316 -0.277877 -0.230919 -0.227629 -0.195880 -0.167811 -0.045764 -0.043360 -0.007357 0.039395 0.047287 0.067319 0.073804 0.076700 0.083696 0.090906 0.096733 0.107028 0.110563 0.113045 0.118907 0.120660 0.128920 0.132063 0.135797 0.140824 0.150693 0.153790 0.158443 0.163077 0.166778 0.171900 0.173814 0.180307 0.181417 0.184536 0.192366 0.200618 0.204211 0.209159 0.217513 0.223191 0.233116 0.238522 0.254268 0.261884 0.269665 0.272042 0.278487 0.282705 0.290416 0.295696 0.302807 0.306571 0.318950 0.323840 0.330413 0.331478 0.339331 0.345169 0.347280 0.356117 0.364056 0.377917 0.378650 0.384153 0.394192 0.399885 0.403748 0.404943 0.415055 0.421538 0.427356 0.433808 0.447958 0.455431 0.462099 0.471131 0.486980 0.489410 0.492574 0.503286 0.516334 0.531298 0.554630 0.590413 0.610812 0.617501 0.620038 0.631895 0.658445 0.679835 0.699209 0.719917 0.731419 0.757203 0.771185 0.808875 0.845167 0.855543 0.884021 0.891161 0.893268 0.901203 0.904508 0.922322 0.928456 0.945322 0.963646 0.968967 0.983814 0.998184 1.003356 1.033480 1.052883 1.059811 1.068247 1.070241 1.082363 1.093783 1.109084 1.112758 1.135071 1.138471 1.176830 1.193869 1.197198 1.214971 1.265855 1.286046 1.320989 1.338848 1.353995 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15937 0.83094 0.82549 0.76050 0.90589 0.92385 1.18411 0.06560 0.07059 0.37924 1.15906 0.83134 0.81074 0.65060 0.94417 1.03253 1.13342 0.08438 0.17386 0.28855 1.16043 0.82966 0.94985 0.74340 0.79160 0.98231 0.93644 0.21176 0.21128 0.24763 1.17435 0.81419 0.73430 0.62418 0.80122 0.91321 0.91419 0.04571 0.13798 0.17652 1.17439 0.81411 0.73924 0.63771 0.74463 0.93271 0.93781 0.06551 0.16491 0.19107 1.17436 0.81426 0.73431 0.61566 0.93150 0.79031 0.89974 0.18483 0.04819 0.13640 1.17436 0.81425 0.73423 0.61964 0.87093 0.88256 0.86724 0.06638 0.14995 0.14831 1.17431 0.81415 0.73121 0.70053 0.87376 0.88787 0.87945 0.10758 0.16903 0.15671 1.17426 0.81434 0.72729 0.67760 0.91469 0.90645 0.88299 0.21969 0.19447 0.15950 1.17426 0.81434 0.72703 0.67687 0.87222 0.91568 0.91707 0.13720 0.22238 0.21399 1.17440 0.81402 0.75766 0.38313 0.89605 0.79208 0.89552 -0.15929 0.14852 -0.19109 1.17438 0.81401 0.75208 0.55653 0.93130 0.78457 0.89840 0.16721 0.19576 0.07932 1.17439 0.81407 0.75147 0.55866 0.90610 0.79645 0.91062 0.07179 0.23668 0.21558 1.17446 0.81418 0.77907 0.22618 0.83732 0.88086 0.84487 0.21779 0.16482 0.18528 1.17442 0.81413 0.75622 0.52399 0.90455 0.78303 0.91577 -0.03066 0.21867 0.16723 1.17442 0.81416 0.75633 0.52110 0.92627 0.78104 0.89557 0.13727 0.19179 0.01747 1.17443 0.81417 0.75618 0.53205 0.91951 0.78576 0.89610 0.08738 0.22067 0.05252 0.51185 0.27588 0.51747 0.27602 0.51225 0.24626 0.51382 0.25407 0.51770 0.27445 0.51284 0.29539 0.51804 0.27209 0.51275 0.29082 0.51200 0.25922 0.51349 0.24383 0.51291 0.28212 0.50901 0.26244 0.50918 0.27932 0.51227 0.27966 0.50904 0.26464 0.50915 0.28005 0.51555 0.24275 0.51586 0.25395 0.51588 0.25699 0.51592 0.25600 0.51567 0.25381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 H H H -0.105563 -0.108643 -0.064353 -0.335873 -0.402076 -0.329548 -0.327848 -0.494597 -0.671284 -0.671050 0.488997 -0.353573 -0.435814 -0.124833 -0.227359 -0.215412 -0.238766 0.212270 0.206518 0.241487 0.232106 0.207851 0.191769 0.209871 0.196433 0.228782 0.242671 0.204972 0.228548 0.211507 0.208073 0.226319 0.210800 0.241700 0.230186 0.227129 0.228084 0.230520 0.00000 7.23179414e-01 -1.79505948e+00 -6.15993143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8381 -4.5626 -1.5657 5.1621 -92.4398 -121.0887 -99.0478 6.5693 5.8653 -7.9543 11.7523 -16.8966 5.1443 6.5693 5.8653 -7.9543 -84.4924 -54.9793 -3.3431 17.8911 -20.2119 7.1827 -31.2228 -3.1372 -14.3307 17.6769 -5860.3369 -1713.3045 -601.0021 103.3211 27.0137 61.3149 -89.2269 -51.9926 -53.1055 -1288.1279 -1108.6227 -361.3880 -48.9530 -12.2237 28.1960 0 -709.3140539 7.323E-9 1.262E-5 8.7375827,-12.5622146,3.8246319,4.8841069,4.3607133,-5.9138141 C01 [X(C14H21N3)] 0.7231794 -1.7950595 -0.6159931 @ -0.000012131 0.000013755 0.000011968 0.000019425 -0.000043583 -0.000022985 -0.000018912 0.000032418 0.000040462 0.000015680 -0.000006517 -0.000005730 0.000019183 0.000027843 0.000032615 0.000000677 -0.000005969 -0.000005994 0.000006278 -0.000004774 0.000002476 -0.000068244 0.000000809 -0.000011550 0.000012104 -0.000005004 -0.000014373 0.000004126 0.000016359 -0.000001984 0.000027462 0.000001363 0.000014427 0.000000302 0.000003164 -0.000014030 0.000000149 -0.000001835 0.000001375 0.000013004 -0.000017208 -0.000025847 -0.000001024 -0.000005077 -0.000005023 -0.000003850 0.000001372 0.000001013 -0.000000399 -0.000005130 -0.000002605 -0.000002677 0.000000567 -0.000004256 0.000005395 0.000005007 0.000004779 -0.000003838 -0.000000759 -0.000000848 0.000001364 -0.000002738 0.000011044 -0.000005148 0.000001033 -0.000000379 0.000002454 -0.000002873 -0.000004607 -0.000008438 -0.000006935 0.000002607 -0.000002958 0.000000154 -0.000002157 0.000001544 0.000004738 0.000005244 0.000003673 0.000009948 0.000009505 0.000002590 0.000002961 -0.000002295 -0.000000031 0.000008112 -0.000003163 -0.000002822 0.000004120 -0.000012308 -0.000006198 -0.000003503 -0.000000499 -0.000000888 0.000000459 0.000004780 0.000002273 -0.000005348 0.000001685 -0.000003038 -0.000006736 0.000002947 -0.000000722 0.000003826 0.000001340 0.000000873 -0.000006615 -0.000002452 0.000001954 -0.000000860 -0.000001467 0.000000809 -0.000006542 -0.000003713 210.16989999999993 AuxInfo=1/0/N:9,10,6,7,17,15,16,12,13,4,5,8,14,11,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,14.3,15.1/rA:38NNN1CCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1;s2;s6;s7;s8;s11;s11;s2s3;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000273601 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:9,10,6,7,17,15,16,12,13,4,5,8,14,11,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,14.3,15.1/rA:38NNN1CCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1;s2;s6;s7;s8;s11;s11;s2s3;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12537.inp" -scrdir="/scratch/" chk=000273601-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273601 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000032 0.097771 0.028020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.504327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.9960221724 212 492 212 63 63 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:9,10,6,7,17,15,16,12,13,4,5,8,14,11,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,14.3,15.1/rA:38NNN1CCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1;s2;s6;s7;s8;s11;s11;s2s3;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821007 0.000000 5.598564 2.549411 0.000000 1.480333 2.531307 4.431675 0.000000 2.488683 1.487401 3.526000 1.549122 0.000000 1.487495 4.939312 6.885340 2.488266 3.743142 0.000000 1.489772 4.525236 5.701325 2.473852 3.231798 2.487496 0.000000 4.660344 1.485544 3.544658 3.356552 2.569379 5.487058 5.654876 0.000000 2.523809 5.199158 7.487268 3.159399 4.118442 1.540373 3.819560 5.363463 0.000000 2.527962 5.688971 6.841158 3.794942 4.277002 3.189008 1.540400 6.797040 4.318927 0.000000 5.554395 2.537500 3.893242 4.126630 3.753221 6.201016 6.522376 1.527230 6.117973 7.828164 0.000000 5.368829 3.012075 4.077334 3.924731 4.024363 5.888355 6.225246 2.567880 6.028702 7.663975 1.416937 0.000000 6.909828 3.756966 4.763828 5.510443 5.032979 7.500572 7.916874 2.543824 7.258846 9.187953 1.416056 2.441347 0.000000 4.678101 1.345731 1.203762 3.437091 2.452014 5.915781 5.029544 2.455371 6.386521 6.202835 3.062978 3.378664 4.117693 0.000000 6.595142 4.392660 5.060895 5.194431 5.422070 6.963788 7.409484 3.863016 7.091603 8.891084 2.455246 1.411755 2.819607 4.579657 0.000000 7.902414 4.937088 5.634827 6.478764 6.210541 8.372313 8.881082 3.849585 8.162852 10.236518 2.457941 2.823700 1.413256 5.154349 2.443972 0.000000 7.769890 5.197316 5.767158 6.350156 6.376327 8.139599 8.662462 4.368797 8.091472 10.107812 2.842484 2.450752 2.448617 5.350189 1.414543 1.413412 0.000000 2.169431 2.744457 4.073699 1.116908 2.184931 3.074109 2.617102 3.717612 4.006407 4.124843 4.175308 3.658073 5.590852 3.277512 4.803250 6.402175 6.077012 0.000000 2.119295 2.787438 4.970654 1.105982 2.174038 2.516033 3.381559 3.105237 2.743647 4.631617 3.686519 3.467498 5.006602 3.888267 4.670748 5.905484 5.769217 1.783877 0.000000 2.723671 2.129916 4.351298 2.177063 1.106100 3.803489 3.685655 2.711461 3.812197 4.441087 4.101835 4.620590 5.237968 3.245865 6.024116 6.511751 6.847490 3.095312 2.500171 0.000000 2.726455 2.111506 3.334012 2.186641 1.104006 4.171532 2.952385 3.435403 4.780188 3.838201 4.605611 4.833775 5.857756 2.527989 6.201088 7.032226 7.182110 2.558127 3.089980 1.777611 0.000000 2.103648 5.855247 7.666631 3.403061 4.551621 1.105025 2.542413 6.502022 2.161088 2.743615 7.275762 6.955699 8.585574 6.759214 8.022284 9.471332 9.223482 3.904758 3.593772 4.570057 4.783650 0.000000 2.164153 5.177081 6.987240 2.713988 4.195687 1.119387 2.941980 5.680105 2.189774 3.895101 6.129050 5.575459 7.431429 6.072778 6.489559 8.140623 7.729327 2.949655 2.575587 4.461504 4.685776 1.780968 0.000000 2.110622 3.998912 4.793875 2.511793 2.850210 3.402808 1.106183 5.305128 4.623581 2.163463 6.190930 5.949115 7.571550 4.259428 7.160930 8.560144 8.384955 2.457044 3.586601 3.499999 2.277454 3.617356 3.785397 0.000000 2.161247 5.130391 6.126107 2.954667 4.003269 2.680673 1.118927 6.237272 4.192825 2.189678 6.892921 6.368745 8.307179 5.542393 7.412141 9.134593 8.743585 2.746989 3.733912 4.589353 3.805828 2.642980 2.728221 1.778622 0.000000 4.208281 2.079818 4.487454 3.073894 2.537853 4.828367 5.411182 1.107176 4.468509 6.470884 2.167237 3.012427 3.114969 3.321482 4.283789 4.357397 4.832355 3.695706 2.581249 2.358463 3.569812 5.853167 5.092391 5.270048 6.024310 0.000000 5.465625 2.137181 3.755674 4.270237 3.203685 6.357254 6.419578 1.109130 6.130425 7.432186 2.164743 3.451225 2.627498 2.818127 4.611534 4.034634 4.848492 4.696348 4.098129 3.120405 3.901790 7.328306 6.659510 5.999344 7.103656 1.780487 0.000000 2.830869 4.598066 7.001922 2.915699 3.767897 2.206388 4.281817 4.522383 1.105628 5.027621 5.180168 5.157469 6.251185 5.854380 6.198030 7.133362 7.112615 3.780232 2.176658 3.453552 4.628144 3.099092 2.575606 4.899476 4.675050 3.569737 5.303735 0.000000 2.777003 5.376789 7.690544 3.572570 4.183710 2.182043 3.989804 5.561422 1.103854 4.168099 6.531239 6.645800 7.628070 6.580564 7.805287 8.656740 8.738259 4.557380 3.339137 3.635704 4.739190 2.501764 3.106580 4.749505 4.586716 4.642465 6.171258 1.787836 0.000000 3.474022 6.215760 8.499322 4.136556 5.195575 2.187642 4.630826 6.283122 1.105922 5.028358 6.900016 6.718202 7.980811 7.403590 7.648734 8.777643 8.630501 4.866314 3.624783 4.904151 5.864643 2.500133 2.508408 5.530681 4.826164 5.349190 7.068544 1.782668 1.796353 0.000000 2.833713 6.402484 7.772337 4.271005 4.960392 2.951846 2.206202 7.371869 3.987000 1.105093 8.365851 8.161668 9.716685 7.052704 9.346624 10.733278 10.570637 4.677429 4.917598 5.003482 4.703258 2.171572 3.677735 3.100825 2.574547 6.905314 8.047690 4.875020 3.830274 4.495703 0.000000 2.782967 5.500993 6.725560 3.947699 4.058142 3.619807 2.183000 6.569732 4.446285 1.103839 7.759130 7.795513 9.058051 6.053403 9.103116 10.207650 10.231287 4.473645 4.780597 4.012777 3.550765 3.304105 4.505698 2.508550 3.107103 6.233248 7.062973 5.088282 4.046915 5.256732 1.785777 0.000000 3.477204 6.356701 7.150289 4.605726 5.028723 4.155710 2.186872 7.580689 5.380978 1.105944 8.572338 8.343741 9.946394 6.676278 9.534981 10.967954 10.786895 4.734603 5.522635 5.312130 4.419173 3.646042 4.712750 2.498140 2.509395 7.363725 8.202268 6.085994 5.265976 6.043034 1.783778 1.796143 0.000000 4.486993 2.719956 3.860354 3.069525 3.435968 5.034412 5.243841 2.775359 5.390949 6.722522 2.176915 1.096019 3.434276 3.120579 2.177809 3.919544 3.443284 2.639439 2.742787 4.183924 4.183186 6.064242 4.674499 4.995652 5.313600 3.094694 3.808272 4.651631 6.057847 6.104562 7.220047 6.945584 7.365022 0.000000 7.334016 4.049765 5.077101 6.003392 5.299071 7.981998 8.370660 2.738860 7.621614 9.533681 2.178852 3.436815 1.097452 4.432802 3.916968 2.177033 3.440911 6.227286 5.541760 5.324155 6.083941 9.044341 8.047181 8.000748 8.879727 3.270123 2.371133 6.617083 7.848103 8.379129 10.078616 9.279642 10.315756 4.341936 0.000000 6.790695 5.054675 5.561122 5.471123 5.935122 7.055545 7.491016 4.741110 7.327636 9.010928 3.445547 2.175204 3.915364 5.171374 1.095816 3.437843 2.179295 4.913336 4.984544 6.632648 6.654443 8.063641 6.428693 7.289790 7.328740 5.099597 5.577813 6.519133 8.143522 7.800456 9.427188 9.349499 9.592068 2.504823 5.012674 0.000000 8.932334 5.879026 6.467333 7.521337 7.177090 9.389635 9.935513 4.719952 9.095306 11.265918 3.447807 3.919375 2.177219 6.055859 3.438796 1.095718 2.179569 7.482126 6.931657 7.404980 7.988229 10.491291 9.179299 9.603507 10.215881 5.207560 4.714291 8.040403 9.550302 9.684765 11.762008 11.193744 12.008848 5.015154 2.503004 4.345932 0.000000 8.721816 6.264707 6.671958 7.322537 7.430268 9.016798 9.585006 5.464381 8.979350 11.056138 3.938103 3.443768 3.442512 6.350727 2.181924 2.180873 1.095629 6.982312 6.723106 7.924267 8.221283 10.089310 8.521958 9.323738 9.587023 5.904938 5.922552 8.005838 9.679669 9.444694 11.495710 11.230907 11.712509 4.348506 4.346537 2.512794 2.513680 0.000000 C14H21N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:9,10,6,7,17,15,16,12,13,4,5,8,14,11,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,14.3,15.1/rA:38NNN1CCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1;s2;s6;s7;s8;s11;s11;s2s3;s12;s13;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7576661 0.2086349 0.1845549 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= 52423 LenC2= 9269 LenP2D= 29675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -708.989716974235 -708.987662744394 0.002054229841 -709.156480258714 -0.168817514320 -708.767384548412 0.389095710302 -709.285291415555 -0.517906867143 -709.313040180741 -0.027748765186 -709.313948909765 -0.000908729024 -709.313966023469 -0.000017113704 -709.313973100708 -0.000007077239 -709.314017447105 -0.000044346396 -709.314016960535 0.000000486569 -709.314017695090 -0.000000734555 -709.314017765458 -0.000000070367 -709.314017814544 -0.000000049086 -709.314017816313 -0.000000001769 -709.314017816348 -0.000000000034 -709.314017816359 -0.000000000011 -709.314017816 17 7.055315671642e+02 -3.934793416470e+03 1.375951809317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737150. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.48D+02 7.19D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 9.99D+01 2.72D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 6.59D-01 1.29D-01. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 1.64D-04 1.24D-03. 58 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.61D-08 1.37D-05. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 1.18D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 4.60D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.673 7.400 149.068 -0.563 -1.889 147.989 309.253 6.582 249.904 -3.201 -1.346 285.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2439.200S 2018-03-13T04:57:27.000+01:00 -14.04919 -13.99414 -13.98916 -9.95563 -9.95180 -9.94537 -9.92976 -9.92506 -9.92472 -9.92316 -9.91173 -9.91143 -9.91100 -9.91045 -9.90950 -9.88931 -9.88637 -0.89231 -0.84189 -0.80372 -0.78227 -0.71445 -0.69294 -0.69208 -0.67928 -0.64819 -0.63797 -0.58445 -0.56519 -0.55369 -0.54260 -0.51362 -0.49374 -0.46606 -0.45150 -0.44065 -0.42737 -0.42222 -0.40798 -0.40357 -0.39583 -0.38695 -0.38471 -0.37805 -0.36544 -0.36020 -0.34647 -0.33934 -0.32748 -0.32449 -0.32034 -0.31524 -0.31116 -0.30716 -0.30277 -0.29873 -0.29413 -0.28431 -0.27788 -0.23092 -0.22763 -0.19588 -0.16780 -0.04576 -0.04336 -0.00736 0.03939 0.04729 0.06732 0.07381 0.07670 0.08370 0.09091 0.09674 0.10703 0.11056 0.11305 0.11891 0.12066 0.12892 0.13206 0.13580 0.14083 0.15070 0.15379 0.15845 0.16308 0.16678 0.17191 0.17381 0.18030 0.18142 0.18453 0.19237 0.20062 0.20422 0.20916 0.21752 0.22320 0.23312 0.23852 0.25427 0.26189 0.26967 0.27205 0.27850 0.28271 0.29043 0.29570 0.30280 0.30657 0.31896 0.32384 0.33042 0.33148 0.33934 0.34518 0.34729 0.35611 0.36406 0.37792 0.37865 0.38417 0.39419 0.39989 0.40376 0.40500 0.41506 0.42154 0.42734 0.43382 0.44796 0.45544 0.46210 0.47112 0.48697 0.48941 0.49257 0.50329 0.51635 0.53131 0.55463 0.59042 0.61082 0.61749 0.62004 0.63189 0.65844 0.67984 0.69922 0.71993 0.73141 0.75722 0.77120 0.80889 0.84517 0.85554 0.88402 0.89116 0.89327 0.90120 0.90451 0.92232 0.92846 0.94533 0.96365 0.96898 0.98381 0.99819 1.00337 1.03349 1.05288 1.05981 1.06825 1.07025 1.08236 1.09379 1.10909 1.11276 1.13507 1.13847 1.17683 1.19387 1.19720 1.21497 1.26585 1.28605 1.32099 1.33885 1.35400 1.37105 1.40905 1.47198 1.49690 1.52619 22.29790 22.46048 22.49733 22.52383 22.54176 22.55155 22.55343 22.59999 22.62611 22.63856 22.64528 22.65534 22.68316 22.77474 31.46423 31.52071 31.53868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 H H H -0.105559 -0.108641 -0.064351 -0.335722 -0.402221 -0.329503 -0.327857 -0.494574 -0.671378 -0.671046 0.489048 -0.353584 -0.435836 -0.124842 -0.227401 -0.215373 -0.238772 0.212242 0.206475 0.241518 0.232119 0.207834 0.191785 0.209867 0.196434 0.228783 0.242665 0.204991 0.228577 0.211523 0.208063 0.226325 0.210799 0.241681 0.230197 0.227146 0.228073 0.230514 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 N N N C C C C C C C C C C C C C C -0.105559 -0.108641 -0.064351 0.082995 0.071416 0.070115 0.078445 -0.023126 -0.026286 -0.025859 0.489048 -0.111902 -0.205639 -0.124842 -0.000255 0.012700 -0.008257 0.00000 7.27152870e-01 -1.82142727e+00 -5.28178215e-01 2.02673199e+02 7.40011177e+00 1.49068019e+02 -5.63268087e-01 -1.88914160e+00 1.47989466e+02 -9.3785 -6.0322 -4.2402 0.0001 0.0004 0.0007 14.9391 17.7302 20.2862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5686 17.6822 20.1777 34.7682 55.8451 68.2934 72.1005 83.4570 134.4696 156.8587 177.5230 209.8362 237.6963 244.5996 269.2024 283.6101 312.4515 355.1146 376.1624 394.7916 403.7519 447.0322 466.0601 479.9925 495.9502 565.5494 616.0442 645.8485 701.8141 733.2760 745.6840 777.2568 789.2220 795.8354 798.7060 823.3877 853.4693 906.6690 914.5932 974.2362 977.7296 989.4213 990.7566 998.1230 1024.7737 1036.4516 1044.2293 1073.8021 1077.2348 1081.5616 1084.9283 1101.3379 1138.0280 1151.0749 1172.7558 1185.7689 1207.6500 1210.0786 1223.4968 1258.1120 1280.1754 1284.3460 1293.9538 1297.6169 1323.1832 1339.3081 1363.2070 1367.3956 1373.8894 1380.0599 1386.9819 1388.3790 1391.7322 1443.1862 1457.7632 1463.5325 1466.6049 1469.3315 1471.3139 1479.4331 1484.5027 1485.7217 1487.1872 1491.5568 1596.8479 1615.9080 2176.4859 2860.5547 2868.9609 2890.4865 2965.2870 2981.6227 2984.5016 3005.1236 3022.5945 3023.8947 3026.8919 3035.7212 3073.4251 3077.2055 3078.4679 3091.6920 3092.4285 3115.8855 3125.8836 3137.5916 3148.6593 3164.8669 3.9418 3.7623 4.5309 4.4738 4.1588 3.3853 2.8767 2.0297 3.6067 2.2440 2.4700 1.3067 2.7667 1.6433 2.6781 1.9916 2.7880 2.7326 3.7363 3.1280 2.8059 2.7173 3.1751 4.3244 4.5842 5.3826 6.3545 5.0101 2.1332 1.9312 2.1448 1.2055 1.7989 1.2507 1.7388 3.4606 1.2496 1.3718 1.9261 1.9457 1.3956 2.4897 4.7278 1.3687 2.2709 3.3149 1.9473 2.5043 1.9258 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