Gaussian 09 GINC-KIMIK2064 CBGUSER 000291027 EM64L-G09RevD.01 11-Apr-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 234.1912999999999 0 1 AuxInfo=1/0/N:19,17,18,13,12,14,15,11,8,9,7,16,10,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.1/rA:34NNN1CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s2s5;s4;s5;s7;s9;s6;s8;s11s12;s10;s10;s3s4;s14;s15;s17s18;s4;s1;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17857.inp" -scrdir="/scratch/" chk=000291027.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 000291027 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 4 5 21 6 30 31 16 7 16 20 6 8 11 9 22 12 23 10 24 14 15 13 25 13 26 27 17 28 18 29 19 32 19 33 34 1.4902 1.4467 1.0274 1.4249 1.0143 1.0138 1.1542 1.5128 1.4805 1.1339 1.4226 1.4037 1.4096 1.3376 1.0914 1.3953 1.091 1.4727 1.0977 1.4044 1.4061 1.3938 1.088 1.3987 1.0877 1.0898 1.3976 1.0887 1.3962 1.0888 1.398 1.0891 1.3993 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 30 1 1 1 7 7 16 1 1 6 2 2 5 4 4 9 5 5 12 7 7 10 9 9 14 6 6 13 8 8 13 11 11 12 10 10 17 10 10 18 14 14 19 15 15 19 17 17 18 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 5 21 21 30 31 31 7 16 20 16 20 20 6 8 8 5 11 11 9 22 22 12 23 23 10 24 24 14 15 15 13 25 25 13 26 26 12 27 27 17 28 28 18 29 29 19 32 32 19 33 33 18 34 34 114.6427 111.8638 112.3779 114.2762 115.0802 109.6814 110.5242 112.1778 108.0374 109.5808 108.5599 107.8471 123.3928 116.9248 119.5366 120.8629 119.8144 119.1414 122.9373 114.9682 122.0573 120.5775 119.2393 120.1738 123.4789 121.3719 115.1485 121.2294 119.2212 119.5467 120.3468 119.9252 119.7279 119.9184 119.954 120.1247 120.4579 119.6562 119.8856 120.0739 120.023 119.9009 120.0735 119.99 119.9356 120.2201 119.8029 119.977 120.2119 119.864 119.924 119.8714 120.0932 120.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 3 3 16 16 4 4 2 2 -1 -2 178.797 estimate D2E/DX2|estimate D2E/DX2 180.1715 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 5 5 5 21 21 21 4 4 21 21 30 30 31 31 1 1 16 16 20 20 1 1 8 8 1 1 6 6 2 2 5 5 4 4 22 22 5 5 23 23 7 7 24 24 9 9 15 15 9 9 14 14 6 6 25 25 8 8 26 26 10 10 28 28 10 10 29 29 14 14 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 16 20 7 16 20 6 8 6 8 5 11 5 11 9 22 9 22 9 22 2 11 2 11 12 23 12 23 13 25 13 25 10 24 10 24 13 26 13 26 14 15 14 15 17 28 17 28 18 29 18 29 12 27 12 27 11 27 11 27 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 170.3535 -67.0277 51.7109 -60.197 62.4218 -178.8396 102.5073 -81.91 -26.687 148.8956 -172.2502 12.6846 -44.007 140.9279 -36.3435 145.8361 -160.4665 21.7131 81.9807 -95.8397 -1.2133 173.8845 -176.6863 -1.5884 -175.0617 3.8242 0.6997 179.5855 176.3603 -3.5371 1.21 -178.6874 -178.2745 1.4043 -0.6059 179.0728 0.5902 179.9754 -178.2853 1.1 -41.798 138.813 138.505 -40.884 -179.6604 -0.2073 -0.2733 179.1797 179.9809 -0.3572 0.5814 -179.7566 0.073 179.8632 179.9706 -0.2392 -0.9852 179.2251 179.6307 -0.159 -0.1445 179.8527 -179.5982 0.399 -0.4731 179.6502 179.8648 -0.0119 0.2562 -179.8591 -179.741 0.1437 0.0533 -179.8314 179.9298 0.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 53745 LenC2= 8898 LenP2D= 28738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00257 0.00574 0.00662 0.01004 0.01509 0.01725 0.01755 0.01777 0.01857 0.02000 0.02024 0.02056 0.02074 0.02081 0.02088 0.02105 0.02108 0.02116 0.02121 0.02124 0.02126 0.02148 0.02156 0.02215 0.02248 0.02738 0.02991 0.05101 0.05718 0.07076 0.08216 0.12114 0.15005 0.15296 0.15897 0.15929 0.15986 0.15994 0.15999 0.16000 0.16006 0.16009 0.16017 0.16034 0.16113 0.16208 0.20296 0.21133 0.21948 0.21989 0.22029 0.22063 0.22645 0.22886 0.23680 0.24328 0.24502 0.24800 0.26043 0.29482 0.30715 0.32364 0.33318 0.34053 0.34736 0.34802 0.34840 0.34848 0.34930 0.34931 0.34954 0.35005 0.35038 0.35085 0.35283 0.36378 0.40004 0.41271 0.41515 0.41707 0.41848 0.42134 0.43785 0.44987 0.45084 0.45333 0.45441 0.45586 0.45728 0.45996 0.46242 0.46967 0.48694 0.59327 1.19144 RFO step: Lambda=-9.84987232D-08. 1 2 0.00052765 0.00000027 0.00000017 0.00000013 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 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 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 2.76315 2.68492 1.93523 2.66665 1.92493 1.93061 2.25458 2.90518 2.82052 2.10089 2.71268 2.67396 2.67542 2.57022 2.07577 2.67384 2.07055 2.79129 2.07822 2.69219 2.69005 2.67213 2.07371 2.66820 2.06903 2.06974 2.66225 2.07083 2.66661 2.07334 2.67701 2.07083 2.67119 2.07032 2.07024 2.14312 2.03277 2.03397 2.05779 2.05118 2.02227 2.03991 1.90544 1.86527 1.90113 1.89112 1.85185 2.04008 2.15671 2.08629 2.06689 2.13664 2.07929 2.15636 2.00054 2.12617 2.10569 2.09205 2.08445 2.21716 2.05140 2.01450 2.15201 2.06836 2.06281 2.10807 2.07961 2.09504 2.09170 2.08893 2.10233 2.09406 2.08849 2.10055 2.10724 2.09501 2.08088 2.11384 2.07860 2.09073 2.10174 2.09007 2.09136 2.09499 2.09209 2.09610 2.08572 2.09780 2.09966 3.14174 3.12204 1.51847 -2.59804 -0.60224 -1.20661 0.96007 2.95587 2.89270 -0.23247 -0.66567 2.49234 3.11958 0.00732 -0.60895 2.56198 -0.09909 3.05853 -2.26796 0.88966 2.00802 -1.11754 -0.00644 3.10681 3.11944 -0.05050 -3.13690 -0.04346 0.02152 3.11496 -3.13269 -0.02372 0.03844 -3.13578 -3.13272 -0.00875 -0.00828 3.11570 0.02035 3.13936 -3.07330 0.04572 -0.12306 3.02134 3.03582 -0.10295 3.13785 -0.01561 -0.00655 3.12318 -3.13666 -0.00139 0.00760 -3.14031 0.00320 3.13104 -3.10547 0.02236 -0.03288 3.12257 3.13147 0.00373 0.00159 3.13818 -3.12823 0.00836 -0.00367 3.13921 -3.13890 0.00398 0.00250 3.13998 -3.13408 0.00339 -0.00148 -3.13895 3.13882 0.00135 0.00003 -0.00001 -0.00003 -0.00006 -0.00002 -0.00007 -0.00005 0.00004 -0.00004 -0.00002 -0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 -0.00002 0.00006 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00005 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00009 -0.00007 0.00006 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00009 0.00012 -0.00003 0.00017 -0.00009 -0.00005 -0.00004 0.00004 0.00004 0.00000 0.00002 0.00010 -0.00006 -0.00004 0.00009 -0.00009 0.00000 -0.00011 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-0.00008 0.00007 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00051 0.00031 0.00026 0.00023 0.00039 -0.00007 -0.00011 0.00006 -0.00014 -0.00032 0.00008 -0.00010 -0.00052 -0.00078 0.00065 0.00039 -0.00077 -0.00059 -0.00069 -0.00051 -0.00083 -0.00065 -0.00027 -0.00003 -0.00010 0.00014 0.00017 0.00015 -0.00002 -0.00004 0.00007 0.00016 -0.00018 -0.00010 0.00035 0.00036 0.00016 0.00017 -0.00005 0.00002 -0.00004 0.00003 0.00022 0.00020 0.00021 0.00018 -0.00011 -0.00009 -0.00008 -0.00006 0.00013 0.00006 0.00010 0.00003 0.00012 0.00022 0.00003 0.00013 0.00001 -0.00009 -0.00007 -0.00017 0.00003 0.00003 0.00001 0.00001 -0.00006 -0.00010 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00004 2.76323 2.68485 1.93516 2.66648 1.92487 1.93045 2.25454 2.90533 2.82040 2.10082 2.71256 2.67406 2.67549 2.57025 2.07572 2.67379 2.07054 2.79136 2.07818 2.69219 2.69001 2.67209 2.07371 2.66818 2.06903 2.06972 2.66225 2.07082 2.66660 2.07334 2.67698 2.07082 2.67117 2.07032 2.07024 2.14336 2.03248 2.03414 2.05785 2.05180 2.02227 2.03972 1.90544 1.86535 1.90120 1.89108 1.85195 2.04014 2.15675 2.08619 2.06711 2.13643 2.07929 2.15622 2.00065 2.12620 2.10578 2.09210 2.08430 2.21702 2.05147 2.01457 2.15191 2.06844 2.06283 2.10818 2.07952 2.09503 2.09170 2.08886 2.10240 2.09396 2.08853 2.10061 2.10725 2.09493 2.08095 2.11381 2.07861 2.09075 2.10171 2.09010 2.09137 2.09502 2.09208 2.09608 2.08574 2.09781 2.09963 3.14123 3.12235 1.51873 -2.59781 -0.60186 -1.20668 0.95996 2.95592 2.89256 -0.23280 -0.66559 2.49224 3.11906 0.00654 -0.60830 2.56237 -0.09986 3.05794 -2.26865 0.88915 2.00720 -1.11819 -0.00671 3.10678 3.11933 -0.05036 -3.13673 -0.04331 0.02151 3.11492 -3.13261 -0.02357 0.03825 -3.13589 -3.13237 -0.00838 -0.00812 3.11587 0.02029 3.13938 -3.07334 0.04575 -0.12284 3.02154 3.03604 -0.10277 3.13774 -0.01569 -0.00663 3.12312 -3.13654 -0.00133 0.00770 -3.14028 0.00332 3.13125 -3.10543 0.02250 -0.03287 3.12248 3.13140 0.00357 0.00162 3.13821 -3.12822 0.00837 -0.00373 3.13912 -3.13889 0.00395 0.00251 3.14000 -3.13407 0.00341 -0.00147 -3.13895 3.13886 0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.002276 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271972e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 4 5 21 6 30 31 16 7 16 20 6 8 11 9 22 12 23 10 24 14 15 13 25 13 26 27 17 28 18 29 19 32 19 33 34 1.4622 1.4208 1.0241 1.4111 1.0186 1.0216 1.1931 1.5374 1.4926 1.1117 1.4355 1.415 1.4158 1.3601 1.0984 1.4149 1.0957 1.4771 1.0997 1.4246 1.4235 1.414 1.0974 1.412 1.0949 1.0953 1.4088 1.0958 1.4111 1.0972 1.4166 1.0958 1.4135 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 30 1 1 1 7 7 16 1 1 6 2 2 5 4 4 9 5 5 12 7 7 10 9 9 14 6 6 13 8 8 13 11 11 12 10 10 17 10 10 18 14 14 19 15 15 19 17 17 18 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 5 21 21 30 31 31 7 16 20 16 20 20 6 8 8 5 11 11 9 22 22 12 23 23 10 24 24 14 15 15 13 25 25 13 26 26 12 27 27 17 28 28 18 29 29 19 32 32 19 33 33 18 34 34 122.7918 116.4694 116.5378 117.903 117.5241 115.8676 116.8784 109.1734 106.872 108.9265 108.3533 106.103 116.8879 123.5702 119.5353 118.4241 122.4203 119.1347 123.5505 114.6225 121.8204 120.6469 119.8659 119.4303 127.0341 117.5367 115.4222 123.3013 118.5083 118.1902 120.7837 119.153 120.0368 119.8457 119.6869 120.4546 119.9807 119.6617 120.3529 120.7361 120.0351 119.2254 121.1144 119.0948 119.7898 120.4207 119.7524 119.8262 120.0342 119.868 120.0978 119.503 120.1949 120.3016 -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 = 0.0001|-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 A55 3 16 4 2 -1 180.0083 -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 5 5 5 21 21 21 4 4 21 21 30 30 31 31 1 1 16 16 20 20 1 1 8 8 1 1 6 6 2 2 5 5 4 4 22 22 5 5 23 23 7 7 24 24 9 9 15 15 9 9 14 14 6 6 25 25 8 8 26 26 10 10 28 28 10 10 29 29 14 14 32 32 15 15 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 16 20 7 16 20 6 8 6 8 5 11 5 11 9 22 9 22 9 22 2 11 2 11 12 23 12 23 13 25 13 25 10 24 10 24 13 26 13 26 14 15 14 15 17 28 17 28 18 29 18 29 12 27 12 27 11 27 11 27 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 87.0018 -148.8568 -34.506 -69.1336 55.0078 169.3586 165.7398 -13.3198 -38.1399 142.8005 178.7387 0.4193 -34.8902 146.7904 -5.6775 175.2409 -129.9444 50.974 115.0513 -64.0303 -0.3688 178.007 178.7305 -2.8936 -179.731 -2.4902 1.2331 178.4739 -179.4897 -1.3593 2.2024 -179.6672 -179.4919 -0.5012 -0.4744 178.5162 1.1658 179.8721 -176.0869 2.6194 -7.051 173.1103 173.9399 -5.8988 179.7858 -0.8942 -0.375 178.945 -179.7175 -0.0795 0.4355 -179.9266 0.1836 179.3953 -177.9303 1.2813 -1.8837 178.9102 179.42 0.2139 0.0912 179.8047 -179.2343 0.4792 -0.2102 179.8637 -179.8456 0.2283 0.1435 179.9078 -179.5698 0.1945 -0.0847 -179.8487 179.8413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,12,14,15,11,8,9,7,16,10,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.1/rA:34NNN1CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s2s5;s4;s5;s7;s9;s6;s8;s11s12;s10;s10;s3s4;s14;s15;s17s18;s4;s1;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949980 0.000000 3.472654 3.613244 0.000000 1.490249 3.782404 2.634527 0.000000 1.446749 2.476675 3.820750 2.472218 0.000000 2.526353 1.424901 3.906705 3.474352 1.422618 0.000000 2.467839 4.901523 3.456826 1.512799 3.780812 4.804906 0.000000 2.429503 3.750617 4.822425 3.199068 1.403663 2.441915 4.445076 0.000000 2.883744 5.574250 4.740696 2.505666 4.254535 5.403172 1.337639 4.747368 0.000000 4.322002 6.877802 5.834921 3.882596 5.713810 6.825161 2.476159 6.187660 1.472673 0.000000 3.791192 2.452478 4.981527 4.699930 2.442118 1.409618 6.098973 2.801256 6.665886 8.110738 0.000000 3.722823 4.238465 5.708262 4.489896 2.430980 2.815043 5.809970 1.395279 6.141494 7.576985 2.423968 0.000000 4.248819 3.729430 5.777383 5.105384 2.806989 2.432093 6.514236 2.418675 6.971427 8.430685 1.393821 1.398715 0.000000 5.070467 7.246756 5.949597 4.533935 6.511648 7.449012 3.053682 7.193596 2.507093 1.404356 8.809998 8.586421 9.304494 0.000000 5.257985 7.987789 7.074480 4.912822 6.549248 7.774567 3.633747 6.776595 2.483489 1.406113 8.972113 8.121291 9.118575 2.428360 0.000000 2.465450 3.462528 1.154165 1.480508 3.039159 3.499687 2.445748 3.988372 3.693897 4.896307 4.693816 5.052102 5.346447 5.207856 6.076386 0.000000 6.445122 8.602947 7.249394 5.910731 7.885705 8.832521 4.413694 8.520809 3.784388 2.427490 10.191957 9.914711 10.669285 1.397622 2.798167 6.560196 0.000000 6.592669 9.233911 8.192803 6.203364 7.916024 9.107541 4.830011 8.171913 3.767869 2.427818 10.331544 9.515019 10.507339 2.798380 1.396245 7.264677 2.420949 0.000000 7.102680 9.508960 8.271893 6.627219 8.506112 9.580370 5.147576 8.953489 4.277534 2.805019 10.885149 10.332385 11.216189 2.423749 2.423593 7.475074 1.397987 1.399298 0.000000 2.133764 4.455987 3.173811 1.133878 2.666567 3.823381 2.160140 2.887795 2.973935 4.315100 4.822748 4.112777 4.936328 5.152748 5.113639 2.122867 6.467193 6.433568 7.019024 0.000000 1.027382 2.616354 3.584091 2.101592 2.068901 2.676911 2.710925 3.259294 3.045785 4.336240 4.038633 4.439874 4.743405 4.872709 5.391950 2.737072 6.229594 6.642597 7.002084 3.012147 0.000000 3.382607 5.435226 3.289898 2.207649 4.624456 5.503522 1.091434 5.352450 2.128448 2.746135 6.809778 6.675180 7.306859 2.883349 3.976511 2.541569 4.154200 4.970610 5.045781 2.792907 3.514952 0.000000 2.614672 4.630071 5.195816 3.146435 2.157909 3.428305 4.151636 1.090992 4.270308 5.638322 3.892112 2.160392 3.409017 6.774267 6.053920 4.223954 8.039239 7.442991 8.332253 2.614258 3.552228 5.103287 0.000000 2.617622 5.426416 5.242094 2.751907 3.853808 5.082882 2.126725 4.176512 1.097683 2.178901 6.249555 5.537807 6.434222 3.366174 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AuxInfo=1/0/N:19,17,18,13,12,14,15,11,8,9,7,16,10,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.1/rA:34NNN1CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s2s5;s4;s5;s7;s9;s6;s8;s11s12;s10;s10;s3s4;s14;s15;s17s18;s4;s1;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749867 0.000000 3.453194 5.430855 0.000000 1.462195 4.185282 2.685536 0.000000 1.420796 2.445474 4.770757 2.531196 0.000000 2.433935 1.411133 5.641980 3.793549 1.435490 0.000000 2.556177 5.227505 3.494477 1.537358 3.420714 4.744044 0.000000 2.498849 3.738607 5.544141 3.008545 1.414999 2.462818 3.559027 0.000000 2.957493 5.242227 4.619671 2.554327 3.531809 4.712068 1.360103 3.616341 0.000000 4.427250 6.569806 5.773773 3.957207 4.900685 6.021775 2.540013 4.797943 1.477088 0.000000 3.731681 2.477478 6.984444 4.979062 2.458450 1.415773 5.814137 2.823010 5.651772 6.832382 0.000000 3.781913 4.254841 6.902840 4.418582 2.458745 2.844196 4.914476 1.414937 4.805214 5.815972 2.447136 0.000000 4.258390 3.765051 7.530844 5.234075 2.839026 2.460303 5.888582 2.446253 5.694518 6.746407 1.414033 1.411951 0.000000 5.414315 7.776912 6.022981 4.619503 6.033886 7.253449 3.083417 5.862253 2.553846 1.424645 8.112641 6.927297 7.972969 0.000000 5.176942 6.875772 6.985918 5.035140 5.395591 6.304864 3.780879 5.253237 2.493055 1.423515 6.924313 6.021296 6.800166 2.443780 0.000000 2.408168 4.731987 1.193074 1.492556 3.702008 4.721404 2.465708 4.393395 3.608829 4.875596 6.026647 5.774140 6.471051 5.285260 6.057347 0.000000 6.762500 9.013059 7.361006 6.023413 7.304077 8.474357 4.487965 7.055584 3.836149 2.462898 9.248179 8.001427 9.039176 1.408801 2.817480 6.674339 0.000000 6.577830 8.251409 8.171544 6.351732 6.789772 7.681310 4.997287 6.561484 3.800906 2.468530 8.228325 7.233895 8.026240 2.826120 1.411108 7.304902 2.444820 0.000000 7.268565 9.230034 8.340619 6.774666 7.636878 8.669020 5.287789 7.364591 4.330367 2.854213 9.306878 8.143006 9.069908 2.452054 2.446633 7.575241 1.416614 1.413533 0.000000 2.077880 4.589562 3.185082 1.111742 2.643640 3.964120 2.162354 2.714570 3.221190 4.539097 4.965324 4.042993 5.002316 5.111356 5.619572 2.093843 6.491414 6.902327 7.280909 0.000000 1.024081 2.502314 3.523364 2.126407 2.089872 2.649884 2.942212 3.321136 3.111644 4.496761 4.023444 4.502224 4.776505 5.532187 5.137128 2.673596 6.832690 6.520910 7.264287 2.985430 0.000000 3.514059 6.237846 3.525751 2.230968 4.404900 5.763328 1.098449 4.407087 2.152190 2.839575 6.819654 5.736644 6.812899 2.842562 4.232064 2.713136 4.210240 5.253568 5.250162 2.585949 3.918631 0.000000 2.756568 4.621214 5.315819 2.703890 2.178728 3.457587 2.951763 1.095687 3.142606 4.223435 3.917869 2.173966 3.434650 5.115290 4.855078 4.141566 6.308397 6.102539 6.740384 2.256343 3.649738 3.631646 0.000000 2.550501 4.401925 4.954432 2.735385 2.882013 3.870419 2.107693 3.139969 1.099749 2.187675 4.763717 4.222713 4.913995 3.495278 2.643705 3.902604 4.649316 4.052919 4.878891 3.435912 2.578114 3.103721 2.996287 0.000000 4.604821 2.717003 7.747763 5.932227 3.451419 2.173079 6.807900 3.920253 6.606827 7.765216 1.097359 3.441426 2.181081 9.080698 7.766724 6.869436 10.192545 9.044220 10.184001 5.969065 4.743902 7.832841 5.015219 5.662398 0.000000 4.670212 5.349563 7.613232 5.075553 3.446270 3.939044 5.390478 2.176079 5.265928 6.098993 3.442461 1.094883 2.181626 7.106358 6.264955 6.467930 8.082616 7.356058 8.199918 4.565053 5.446269 6.086530 2.495952 4.821093 4.350264 0.000000 5.353337 4.649111 8.610891 6.310300 3.934247 3.447624 6.917895 3.441740 6.664901 7.621896 2.175305 2.180854 1.095260 8.851277 7.557348 7.554716 9.845574 8.702918 9.785974 6.027370 5.849735 7.821124 4.342079 5.877150 2.505434 2.520363 0.000000 5.327099 7.878374 5.370998 4.291214 6.096939 7.395345 2.811906 5.961524 2.798814 2.189360 8.347898 7.134156 8.237786 1.095834 3.442905 4.742627 2.166355 3.921797 3.438722 4.718177 5.516626 2.209913 5.136981 3.872371 9.345902 7.328449 9.166061 0.000000 4.871044 6.192964 7.142288 5.039253 4.895752 5.617915 4.039163 4.821477 2.683546 2.179236 6.132105 5.452400 6.059596 3.438094 1.097167 6.159052 3.914645 2.175632 3.439460 5.635748 4.773710 4.719995 4.641342 2.364304 6.902873 5.777167 6.774235 4.351814 0.000000 3.768308 1.018627 6.316787 5.202269 3.359625 2.091471 6.231021 4.547878 6.177435 7.454970 2.663246 4.832670 4.068247 8.701144 7.648127 5.693509 9.900461 8.992172 10.037966 5.581559 3.464559 7.249654 5.503776 5.279979 2.470183 5.914734 4.779813 8.847247 6.885037 0.000000 2.493067 1.021637 4.599841 3.791887 2.669337 2.089854 4.979376 4.048275 5.211387 6.601788 3.323049 4.796388 4.510327 7.692849 7.089350 4.045018 8.986619 8.479220 9.342291 4.250492 2.181090 5.906743 4.781674 4.525480 3.637871 5.871423 5.452330 7.666036 6.533320 1.728993 0.000000 7.573880 9.934968 7.779506 6.693608 8.189009 9.410851 5.166479 7.919066 4.722471 3.452657 10.219515 8.895938 9.990531 2.172053 3.913299 7.201268 1.095834 3.438036 2.179877 7.108350 7.670556 4.683168 7.100117 5.619938 11.185752 8.933152 10.804832 2.487667 5.010466 10.846617 9.842480 0.000000 7.274301 8.674364 9.101803 7.208561 7.354808 8.105525 5.935898 7.117912 4.667740 3.457177 8.523707 7.632273 8.305177 3.921678 2.175153 8.213843 3.440121 1.095568 2.179803 7.761154 7.167784 6.280362 6.766793 4.724082 9.259906 7.730344 8.885524 5.017355 2.501803 9.330356 9.002131 4.346625 0.000000 8.361656 10.279558 9.369095 7.862807 8.707875 9.717183 6.366904 8.399903 5.425830 3.949735 10.310160 9.117217 10.036063 3.443915 3.441020 8.637136 2.183586 2.181951 1.095526 8.352993 8.342294 6.274061 7.769096 5.952878 11.168514 9.116872 10.704440 4.340136 4.346097 11.065785 10.410882 2.512644 2.515686 0.000000 0.5156747 0.2001836 0.1603237 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 53745 LenC2= 9129 LenP2D= 29480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -781.547947761037 -781.600912166010 -0.052964404973 -781.724481492782 -0.123569326772 -781.340988393349 0.383493099433 -781.812361956937 -0.471373563588 -781.840846314316 -0.028484357379 -781.841721421455 -0.000875107139 -781.841809789652 -0.000088368197 -781.841820151867 -0.000010362215 -781.841787570554 0.000032581313 -781.841787349589 0.000000220965 -781.841787809054 -0.000000459465 -781.841787823736 -0.000000014682 -781.841787867361 -0.000000043626 -781.841787868965 -0.000000001603 -781.841787869033 -0.000000000068 -781.841787869046 -0.000000000013 -781.841787869 17 7.785231115639e+02 -4.271763867482e+03 1.484041903031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10151511e-01 -1.77894728e-01 4.09017834e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010149130 0.005663140 -0.007675156 -0.000591006 0.009237943 0.004259790 -0.034336719 0.004980304 -0.084424454 -0.000007172 0.004589866 0.013350202 0.007079079 -0.003288073 0.006737798 0.005078996 -0.011082589 -0.008672111 -0.009254503 0.006769277 -0.013703189 0.002242584 0.003169366 0.000303104 0.012350820 -0.007528053 0.015362849 -0.011249140 0.000690202 0.000788956 -0.001237244 -0.002395718 -0.001443826 -0.002367452 0.009041898 0.009290261 -0.011115976 0.000691835 0.003061325 0.000199869 -0.000094971 -0.007495869 -0.000916727 -0.001068014 0.006046983 0.029903482 -0.001191649 0.076803562 0.003699811 -0.002604729 -0.009715115 0.005181264 0.002811401 0.009107335 0.011025916 -0.000691532 0.000506206 -0.000249203 -0.012956645 -0.007541087 0.003201706 -0.002317681 -0.000850351 0.005133511 0.001484733 -0.001528757 0.003472543 -0.000451852 0.001549725 -0.005098099 0.003060257 -0.001023182 -0.003692900 -0.002898318 -0.004033807 -0.001174169 0.002712404 0.004197348 -0.003891364 0.000216885 0.001108280 -0.003175360 -0.001777420 -0.003234685 -0.003060191 0.001443889 0.003836448 -0.007779765 -0.006398997 -0.000708439 0.011025027 0.001543085 -0.004499251 0.002287807 -0.001746923 -0.003644657 0.002483715 0.001117515 0.003763640 0.004979987 -0.000730837 0.000120124 0.084424454 0.013429215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.859682345003 -781.860228621383 -0.000546276380 -781.860229441060 -0.000000819677 -781.860229668460 -0.000000227400 -781.860023259910 0.000206408550 -781.860022981784 0.000000278126 -781.860023625536 -0.000000643751 -781.860023958386 -0.000000332850 -781.860024037830 -0.000000079444 -781.860024038911 -0.000000001081 -781.860024039162 -0.000000000251 -781.860024039164 -0.000000000002 -781.860024039 12 7.777230131860e+02 -4.282801775369e+03 1.489969616861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.025459 -14.023941 -14.008515 -9.997584 -9.956135 -9.946091 -9.944962 -9.926822 -9.923687 -9.921409 -9.914668 -9.914295 -9.913950 -9.913747 -9.913316 -9.900249 -9.899304 -9.896393 -9.894693 -0.880568 -0.845287 -0.831659 -0.787583 -0.759035 -0.737767 -0.705493 -0.682653 -0.666328 -0.658385 -0.639597 -0.570915 -0.559532 -0.551860 -0.547324 -0.512037 -0.508856 -0.482187 -0.470578 -0.464094 -0.450162 -0.446196 -0.423682 -0.411248 -0.405533 -0.394768 -0.386821 -0.380657 -0.380089 -0.376930 -0.346675 -0.342473 -0.340129 -0.318419 -0.316960 -0.314770 -0.309993 -0.304769 -0.301852 -0.297545 -0.277165 -0.267426 -0.260640 -0.234308 -0.211133 -0.197853 -0.164326 -0.078574 -0.044820 -0.033774 -0.022891 -0.019482 -0.011816 0.007190 0.045429 0.064394 0.082086 0.087824 0.099688 0.100837 0.104550 0.110443 0.119342 0.122047 0.126107 0.130149 0.133704 0.140608 0.147860 0.154676 0.159293 0.171736 0.187659 0.191534 0.201520 0.208742 0.211709 0.220862 0.228471 0.235279 0.242828 0.251441 0.257760 0.265368 0.273502 0.276581 0.282946 0.289912 0.291902 0.300798 0.309887 0.311971 0.318564 0.333282 0.340068 0.341062 0.348544 0.352362 0.358522 0.361648 0.366787 0.370428 0.373273 0.378117 0.388838 0.390672 0.395554 0.399130 0.401871 0.406830 0.417723 0.421137 0.423749 0.430423 0.431829 0.434795 0.438651 0.451442 0.465241 0.466765 0.482949 0.489925 0.495117 0.511516 0.514832 0.535501 0.549313 0.567852 0.577217 0.580017 0.600153 0.603168 0.623108 0.623820 0.628642 0.645882 0.652741 0.657869 0.663228 0.678506 0.686311 0.692026 0.704451 0.728693 0.741804 0.789990 0.806355 0.815952 0.837360 0.875609 0.889454 0.902739 0.910803 0.931865 0.938896 0.947263 0.965625 0.975425 0.988041 0.994835 0.999252 1.029981 1.039673 1.054884 1.097076 1.116052 1.142059 1.158049 1.160976 1.181055 1.199077 1.221060 1.277561 1.291171 1.317858 1.319272 1.349694 1.430098 1.465249 1.476333 1.515767 1.588211 22.271560 22.305730 22.461013 22.506544 22.546771 22.553244 22.587265 22.594480 22.620727 22.648827 22.664956 22.679425 22.682171 22.741111 22.770459 22.781885 31.474069 31.495533 31.550663 22.046413 22.047887 22.047428 15.958856 15.948411 15.956426 15.956102 15.955109 15.954576 15.954529 15.955633 15.955717 15.955010 15.955629 15.955098 15.954912 15.955307 15.956338 15.956128 1.775877 2.104821 1.987492 1.495500 1.584725 1.588625 1.606075 1.604101 1.650363 1.688157 1.663119 1.458831 1.419689 1.466682 1.503736 1.388895 1.403302 1.201811 1.266096 1.306842 1.438600 1.279051 1.350736 1.324977 1.315964 1.352423 1.426051 1.373091 1.214863 1.299745 1.181082 1.170763 0.966639 1.410565 1.474051 1.470042 1.819761 1.377197 1.470592 1.487569 1.101579 1.324814 1.321771 1.132424 1.227756 1.384394 1.574762 1.377347 1.373737 1.666541 1.628700 1.625745 1.685162 1.568517 1.378566 1.394704 1.197018 1.283487 1.402097 1.592023 1.278338 1.617486 1.440807 1.424616 1.229543 1.439084 1.201864 1.203368 1.279522 1.316186 1.255078 1.645768 1.388819 1.817452 1.757694 1.172077 1.635834 0.975261 1.126237 1.257871 1.408906 1.328812 1.346448 1.387940 1.396677 1.291479 1.355135 1.474059 1.439151 1.395073 1.440269 1.391037 1.593109 1.513422 1.797453 1.474176 1.614406 1.523965 1.757277 1.387056 1.638908 1.486661 1.694879 1.600126 1.756887 2.028773 1.945907 1.709505 2.084466 2.076076 1.913002 1.761910 1.726356 1.914597 1.998676 1.817679 2.063557 2.197604 1.812629 1.659039 1.743697 1.611412 2.035278 1.996258 2.086772 1.914502 2.119265 1.943561 2.185046 2.628301 2.071272 2.170017 2.956570 2.705810 2.473818 2.283298 2.086406 1.877887 2.182557 2.066566 2.308706 2.314401 2.960888 2.623974 2.369432 3.210882 2.256130 2.995731 2.586226 3.203837 2.876767 3.041389 2.937989 3.014940 3.000112 2.993987 3.033393 2.973873 2.987720 2.789201 2.927727 3.014318 3.035118 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15908 0.83120 0.80834 0.75920 1.10555 0.95387 1.05914 0.36039 0.15106 0.28668 1.15911 0.83130 0.81673 0.77272 1.13310 1.02962 0.97037 0.45606 0.30856 0.20981 1.16046 0.82960 0.95511 0.75328 0.82601 0.81780 1.06019 0.22685 0.21706 0.15610 1.17431 0.81406 0.73201 0.62735 0.89702 0.90505 0.81963 0.04465 0.09793 0.03293 1.17434 0.81409 0.75975 0.31084 0.84405 0.91839 0.82403 0.02468 0.02350 -0.00565 1.17437 0.81401 0.76013 0.35836 0.86624 0.82797 0.87966 0.04379 0.03625 0.02395 1.17441 0.81403 0.74901 0.52895 0.86146 0.85577 0.87299 0.05243 0.17519 0.12831 1.17433 0.81412 0.74908 0.51419 0.88006 0.88019 0.87255 0.16987 0.16076 0.10443 1.17441 0.81393 0.75636 0.53452 0.90575 0.83672 0.86334 0.08181 0.20471 0.13306 1.17438 0.81394 0.75870 0.41589 0.89882 0.82290 0.87512 -0.15432 0.02893 -0.10674 1.17433 0.81415 0.74655 0.52679 0.86320 0.88761 0.87824 0.18963 0.18458 0.09114 1.17438 0.81417 0.74921 0.53425 0.85068 0.88634 0.87693 0.10674 0.15720 0.13114 1.17440 0.81419 0.75288 0.52097 0.85576 0.86277 0.89026 0.14876 0.05406 0.15964 1.17438 0.81403 0.75165 0.55933 0.90778 0.81538 0.88873 0.06246 0.21335 0.19727 1.17440 0.81403 0.75357 0.55602 0.92540 0.81274 0.86833 0.14984 0.21569 0.12705 1.17468 0.81366 0.78515 0.35427 0.77344 0.78136 0.94116 0.22414 0.23434 0.11270 1.17442 0.81412 0.75558 0.52562 0.92154 0.81240 0.86970 0.09469 0.19238 0.07113 1.17441 0.81414 0.75506 0.53033 0.90543 0.81462 0.88538 -0.01734 0.19375 0.17881 1.17443 0.81416 0.75677 0.53015 0.92711 0.80482 0.86697 0.13134 0.15141 0.08254 0.50309 0.24038 0.49262 0.20473 0.51387 0.25200 0.51665 0.24255 0.51325 0.23355 0.51520 0.27009 0.51625 0.26047 0.51621 0.26126 0.51750 0.25778 0.51549 0.25031 0.49691 0.20413 0.49333 0.20106 0.51579 0.25656 0.51586 0.25498 0.51554 0.25299 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.474500 -0.687378 -0.002452 -0.144930 0.311981 0.215267 -0.212558 -0.319592 -0.304614 0.472376 -0.356236 -0.281049 -0.233698 -0.384351 -0.397081 -0.194897 -0.231585 -0.234593 -0.239705 0.256526 0.302646 0.234130 0.240792 0.253198 0.214710 0.223282 0.222524 0.224725 0.234199 0.298960 0.305618 0.227650 0.229158 0.231477 0.00000 7.68724849e-02 -3.44720712e-01 1.04355678e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1954 -0.8762 2.6525 2.8003 -94.9792 -104.1251 -129.9303 11.5299 1.0364 -1.8131 14.6990 5.5531 -20.2521 11.5299 1.0364 -1.8131 21.6003 48.1657 196.2640 -34.0754 -22.0461 34.0013 8.3691 13.8725 8.1704 -28.1133 -5689.1647 -626.4298 -2973.9084 188.0695 -34.2802 -82.5868 73.7570 -190.4126 68.1672 -1069.9181 -1317.0426 -444.1034 -23.8682 -18.4562 -70.3059 0 -781.860024 8.703E-9 2.792E-5 10.9283338,4.1286037,-15.0569375,8.5722335,0.7705466,-1.3479706 C01 [X(C16H15N3)] 0.0768725 -0.3447207 1.0435568 @ -0.000043375 -0.000035261 0.000068346 -0.000025420 0.000102855 -0.000020882 -0.000022871 -0.000008395 0.000045073 -0.000053147 0.000021139 -0.000100227 -0.000036699 -0.000050600 -0.000035507 0.000083017 -0.000047251 -0.000052046 0.000063386 0.000020492 -0.000010711 -0.000016519 0.000008900 0.000031443 -0.000055191 -0.000021761 0.000009826 0.000022287 -0.000001083 0.000028753 -0.000006727 0.000029045 0.000024661 0.000008490 -0.000007648 -0.000012459 -0.000015152 0.000003381 0.000010171 0.000003589 0.000006377 -0.000009154 0.000001846 0.000002083 -0.000007887 0.000035676 -0.000001061 -0.000004160 0.000007784 -0.000001225 0.000008158 0.000003120 0.000010638 -0.000009944 -0.000006675 0.000006532 -0.000013796 0.000015028 -0.000025004 0.000003835 0.000021144 0.000031621 -0.000008020 -0.000003211 -0.000017780 0.000004057 -0.000004165 0.000007135 0.000010332 0.000009686 0.000003766 -0.000008997 -0.000000213 0.000000504 -0.000000879 0.000007118 0.000009059 -0.000007919 0.000008574 0.000001256 -0.000000203 -0.000010189 -0.000009065 -0.000004613 0.000003013 0.000004222 -0.000001153 0.000023591 0.000004565 0.000005734 -0.000018718 -0.000057820 0.000063462 -0.000000169 -0.000001140 -0.000003651 0.000001737 0.000008596 0.000000497 -0.000000648 0.000002928 -0.000002142 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,12,14,15,11,8,9,7,16,10,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.1/rA:34NNN1CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s2s5;s4;s5;s7;s9;s6;s8;s11s12;s10;s10;s3s4;s14;s15;s17s18;s4;s1;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000291027 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:19,17,18,13,12,14,15,11,8,9,7,16,10,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.1/rA:34NNN1CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s2s5;s4;s5;s7;s9;s6;s8;s11s12;s10;s10;s3s4;s14;s15;s17s18;s4;s1;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19016.inp" -scrdir="/scratch/" chk=000291027-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 000291027 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000271 0.000062 0.087541 0.029580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.063679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.2491133987 220 516 220 66 66 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 34 34 34 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,12,14,15,11,8,9,7,16,10,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.1/rA:34NNN1CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s2s5;s4;s5;s7;s9;s6;s8;s11s12;s10;s10;s3s4;s14;s15;s17s18;s4;s1;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749867 0.000000 3.453193 5.430854 0.000000 1.462195 4.185282 2.685535 0.000000 1.420796 2.445473 4.770756 2.531196 0.000000 2.433935 1.411134 5.641981 3.793549 1.435490 0.000000 2.556177 5.227504 3.494477 1.537358 3.420714 4.744044 0.000000 2.498849 3.738607 5.544141 3.008546 1.415000 2.462818 3.559027 0.000000 2.957493 5.242227 4.619671 2.554327 3.531809 4.712068 1.360103 3.616341 0.000000 4.427250 6.569806 5.773773 3.957207 4.900685 6.021775 2.540012 4.797943 1.477089 0.000000 3.731681 2.477478 6.984443 4.979061 2.458450 1.415772 5.814137 2.823010 5.651772 6.832382 0.000000 3.781912 4.254841 6.902839 4.418582 2.458745 2.844196 4.914475 1.414936 4.805213 5.815971 2.447136 0.000000 4.258390 3.765051 7.530845 5.234075 2.839027 2.460302 5.888582 2.446253 5.694518 6.746407 1.414033 1.411952 0.000000 5.414315 7.776912 6.022981 4.619504 6.033886 7.253450 3.083417 5.862253 2.553846 1.424645 8.112642 6.927297 7.972969 0.000000 5.176942 6.875772 6.985917 5.035140 5.395591 6.304864 3.780879 5.253237 2.493055 1.423515 6.924313 6.021295 6.800166 2.443781 0.000000 2.408167 4.731986 1.193074 1.492556 3.702007 4.721404 2.465708 4.393395 3.608828 4.875596 6.026647 5.774139 6.471052 5.285260 6.057347 0.000000 6.762500 9.013058 7.361006 6.023413 7.304077 8.474356 4.487964 7.055584 3.836149 2.462898 9.248179 8.001426 9.039176 1.408800 2.817480 6.674339 0.000000 6.577830 8.251409 8.171544 6.351733 6.789773 7.681311 4.997287 6.561485 3.800907 2.468531 8.228326 7.233895 8.026241 2.826121 1.411109 7.304902 2.444820 0.000000 7.268566 9.230034 8.340619 6.774666 7.636878 8.669021 5.287789 7.364592 4.330367 2.854213 9.306879 8.143005 9.069908 2.452055 2.446634 7.575241 1.416614 1.413534 0.000000 2.077880 4.589562 3.185083 1.111742 2.643640 3.964120 2.162354 2.714570 3.221190 4.539097 4.965324 4.042992 5.002316 5.111356 5.619572 2.093843 6.491413 6.902327 7.280909 0.000000 1.024082 2.502314 3.523364 2.126407 2.089872 2.649884 2.942212 3.321136 3.111644 4.496761 4.023444 4.502224 4.776505 5.532187 5.137128 2.673596 6.832690 6.520911 7.264287 2.985431 0.000000 3.514059 6.237846 3.525751 2.230969 4.404900 5.763328 1.098449 4.407088 2.152190 2.839575 6.819654 5.736643 6.812900 2.842561 4.232064 2.713136 4.210239 5.253568 5.250162 2.585950 3.918632 0.000000 2.756567 4.621214 5.315820 2.703890 2.178729 3.457587 2.951763 1.095687 3.142606 4.223435 3.917868 2.173965 3.434650 5.115290 4.855078 4.141566 6.308396 6.102539 6.740384 2.256343 3.649739 3.631646 0.000000 2.550502 4.401925 4.954432 2.735386 2.882014 3.870420 2.107693 3.139970 1.099749 2.187675 4.763717 4.222713 4.913995 3.495277 2.643704 3.902604 4.649315 4.052919 4.878891 3.435913 2.578114 3.103721 2.996287 0.000000 4.604820 2.717003 7.747762 5.932227 3.451418 2.173078 6.807899 3.920252 6.606826 7.765216 1.097358 3.441426 2.181080 9.080697 7.766723 6.869436 10.192544 9.044220 10.184001 5.969064 4.743902 7.832841 5.015218 5.662398 0.000000 4.670212 5.349564 7.613232 5.075553 3.446270 3.939044 5.390477 2.176078 5.265927 6.098992 3.442461 1.094883 2.181627 7.106358 6.264954 6.467930 8.082615 7.356058 8.199917 4.565053 5.446270 6.086530 2.495952 4.821093 4.350263 0.000000 5.353337 4.649111 8.610891 6.310300 3.934247 3.447623 6.917894 3.441740 6.664901 7.621896 2.175305 2.180854 1.095260 8.851277 7.557347 7.554716 9.845573 8.702918 9.785974 6.027370 5.849735 7.821124 4.342079 5.877151 2.505434 2.520364 0.000000 5.327099 7.878374 5.370998 4.291214 6.096939 7.395346 2.811906 5.961524 2.798814 2.189360 8.347898 7.134156 8.237786 1.095834 3.442905 4.742627 2.166355 3.921797 3.438722 4.718177 5.516626 2.209913 5.136981 3.872371 9.345902 7.328449 9.166060 0.000000 4.871044 6.192964 7.142288 5.039254 4.895752 5.617915 4.039163 4.821477 2.683546 2.179236 6.132106 5.452400 6.059596 3.438095 1.097166 6.159052 3.914645 2.175632 3.439461 5.635749 4.773710 4.719995 4.641342 2.364303 6.902873 5.777167 6.774235 4.351814 0.000000 3.768308 1.018628 6.316788 5.202269 3.359625 2.091471 6.231021 4.547878 6.177435 7.454970 2.663246 4.832670 4.068247 8.701144 7.648126 5.693509 9.900461 8.992172 10.037966 5.581560 3.464559 7.249654 5.503775 5.279980 2.470183 5.914734 4.779813 8.847247 6.885037 0.000000 2.493068 1.021637 4.599841 3.791887 2.669336 2.089854 4.979376 4.048275 5.211387 6.601788 3.323048 4.796387 4.510327 7.692850 7.089350 4.045018 8.986619 8.479220 9.342292 4.250493 2.181090 5.906744 4.781674 4.525481 3.637871 5.871423 5.452329 7.666036 6.533321 1.728993 0.000000 7.573880 9.934968 7.779507 6.693609 8.189009 9.410851 5.166480 7.919067 4.722472 3.452657 10.219515 8.895938 9.990531 2.172054 3.913300 7.201268 1.095835 3.438037 2.179876 7.108350 7.670557 4.683168 7.100117 5.619938 11.185752 8.933151 10.804831 2.487668 5.010466 10.846617 9.842481 0.000000 7.274302 8.674364 9.101803 7.208562 7.354808 8.105525 5.935897 7.117912 4.667741 3.457177 8.523708 7.632273 8.305178 3.921679 2.175153 8.213843 3.440121 1.095568 2.179804 7.761154 7.167785 6.280362 6.766794 4.724082 9.259906 7.730344 8.885524 5.017355 2.501803 9.330357 9.002132 4.346625 0.000000 8.361656 10.279558 9.369095 7.862808 8.707875 9.717183 6.366903 8.399903 5.425830 3.949735 10.310160 9.117216 10.036063 3.443915 3.441020 8.637136 2.183586 2.181951 1.095526 8.352992 8.342294 6.274060 7.769096 5.952877 11.168513 9.116871 10.704439 4.340136 4.346097 11.065785 10.410882 2.512644 2.515685 0.000000 C16H15N3 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,13,12,14,15,11,8,9,7,16,10,4,6,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.1/rA:34NNN1CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s2s5;s4;s5;s7;s9;s6;s8;s11s12;s10;s10;s3s4;s14;s15;s17s18;s4;s1;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5156747 0.2001836 0.1603237 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= 53745 LenC2= 9129 LenP2D= 29480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -781.575224479571 -781.671841401475 -0.096616921905 -781.699570990925 -0.027729589449 -781.297633268771 0.401937722154 -781.825579560161 -0.527946291391 -781.858743165400 -0.033163605238 -781.859800208123 -0.001057042724 -781.859886015535 -0.000085807411 -781.859915642747 -0.000029627212 -781.860018449675 -0.000102806928 -781.860018470426 -0.000000020751 -781.860018691085 -0.000000220659 -781.860018908937 -0.000000217851 -781.860018992336 -0.000000083399 -781.860018994198 -0.000000001862 -781.860018994292 -0.000000000094 -781.860018994340 -0.000000000047 -781.860018994 17 7.777229231252e+02 -4.282801778756e+03 1.489969723238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907151. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 4.90D+02 1.41D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.43D+02 1.89D+00. 102 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 8.38D-01 6.97D-02. 102 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.72D-04 3.21D-03. 74 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.04D-07 3.46D-05. 8 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.12D-11 2.11D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.65D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.968 2.285 215.868 14.124 -1.757 137.262 394.157 9.237 443.405 37.925 -5.900 277.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2312.800S 2018-04-11T19:05:58.000+02:00 -14.02546 -14.02394 -14.00851 -9.99758 -9.95613 -9.94610 -9.94497 -9.92681 -9.92367 -9.92139 -9.91466 -9.91429 -9.91394 -9.91374 -9.91331 -9.90027 -9.89931 -9.89641 -9.89471 -0.88057 -0.84529 -0.83166 -0.78758 -0.75906 -0.73777 -0.70549 -0.68265 -0.66632 -0.65838 -0.63959 -0.57091 -0.55953 -0.55186 -0.54732 -0.51204 -0.50886 -0.48220 -0.47059 -0.46410 -0.45016 -0.44619 -0.42368 -0.41125 -0.40553 -0.39476 -0.38682 -0.38065 -0.38008 -0.37692 -0.34667 -0.34247 -0.34012 -0.31842 -0.31696 -0.31477 -0.30999 -0.30476 -0.30185 -0.29755 -0.27716 -0.26743 -0.26064 -0.23430 -0.21113 -0.19785 -0.16432 -0.07857 -0.04481 -0.03377 -0.02289 -0.01948 -0.01182 0.00719 0.04543 0.06440 0.08209 0.08783 0.09965 0.10084 0.10456 0.11044 0.11934 0.12205 0.12610 0.13015 0.13371 0.14060 0.14785 0.15468 0.15929 0.17173 0.18766 0.19155 0.20152 0.20876 0.21170 0.22088 0.22848 0.23529 0.24285 0.25148 0.25776 0.26542 0.27352 0.27658 0.28296 0.28993 0.29190 0.30078 0.30990 0.31200 0.31857 0.33329 0.34007 0.34104 0.34854 0.35237 0.35853 0.36165 0.36679 0.37045 0.37327 0.37811 0.38884 0.39067 0.39554 0.39908 0.40176 0.40681 0.41771 0.42107 0.42374 0.43042 0.43183 0.43478 0.43858 0.45144 0.46523 0.46677 0.48294 0.48995 0.49511 0.51151 0.51484 0.53550 0.54929 0.56782 0.57720 0.58002 0.60015 0.60318 0.62311 0.62383 0.62865 0.64589 0.65274 0.65784 0.66324 0.67850 0.68630 0.69201 0.70444 0.72869 0.74178 0.79000 0.80639 0.81599 0.83735 0.87563 0.88945 0.90274 0.91081 0.93187 0.93891 0.94727 0.96565 0.97547 0.98807 0.99484 0.99926 1.02997 1.03964 1.05489 1.09712 1.11608 1.14207 1.15807 1.16100 1.18107 1.19909 1.22105 1.27760 1.29118 1.31785 1.31928 1.34970 1.43010 1.46527 1.47633 1.51577 1.58822 22.27156 22.30573 22.46102 22.50655 22.54678 22.55323 22.58726 22.59447 22.62073 22.64883 22.66495 22.67942 22.68217 22.74112 22.77047 22.78187 31.47407 31.49554 31.55067 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.474632 -0.687334 -0.002458 -0.144858 0.312097 0.215360 -0.212738 -0.319834 -0.304419 0.472434 -0.356138 -0.280987 -0.233756 -0.384422 -0.397100 -0.194883 -0.231573 -0.234562 -0.239757 0.256494 0.302660 0.234158 0.240772 0.253116 0.214708 0.223283 0.222578 0.224721 0.234221 0.298947 0.305618 0.227645 0.229139 0.231498 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C C C C C C C C C C -0.171972 -0.082769 -0.002458 0.111635 0.312097 0.215360 0.021420 -0.079062 -0.051303 0.472434 -0.141430 -0.057704 -0.011177 -0.159700 -0.162878 -0.194883 -0.003928 -0.005423 -0.008260 0.00000 -1.14270233e-01 -1.06653762e+00 2.51416581e-01 2.39967899e+02 2.28486353e+00 2.15868219e+02 1.41235382e+01 -1.75711089e+00 1.37261952e+02 -9.0125 -5.1755 -2.6258 -0.0008 -0.0006 0.0003 21.0574 25.4267 32.3150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8155 25.3600 32.2833 58.0434 76.5793 95.6848 113.8698 157.1489 169.2481 205.4020 241.3857 282.8052 291.0669 295.4293 305.2441 373.9423 402.9117 434.6188 451.1795 456.6313 489.2252 502.2245 524.0053 553.9782 559.5285 566.6006 602.1929 615.9647 619.5697 672.1324 697.6637 723.2555 740.7769 761.4769 788.7972 829.7179 834.4287 836.0158 849.6348 871.3274 905.1658 923.3925 932.1432 954.0221 976.0749 978.4956 988.1024 990.1971 1000.6639 1020.0068 1028.0758 1051.1573 1082.3698 1120.4083 1147.0421 1171.2689 1173.7290 1192.3748 1216.1237 1233.0190 1241.3445 1260.4143 1297.3780 1300.8006 1309.6707 1313.0166 1338.3154 1385.3926 1400.2475 1440.4507 1448.3086 1459.2136 1486.0769 1512.3394 1585.3656 1599.4524 1609.4966 1612.4912 1637.7791 1665.6047 2187.3993 2955.3610 3095.8888 3112.4496 3117.3011 3120.9885 3126.5070 3130.6056 3139.2350 3144.3433 3149.7780 3165.9623 3166.2861 3501.4267 3503.8097 3646.2717 3.8739 5.2563 4.4922 7.3110 4.9361 4.7258 3.8113 5.0972 3.7835 3.0265 2.9882 2.7166 4.0023 2.8615 2.4444 5.7571 2.7694 3.3547 3.9051 3.1479 2.5664 4.6482 1.5294 3.0449 5.7409 5.6696 7.0728 4.5135 1.3709 4.5097 1.7504 3.8400 1.2544 1.7554 5.1230 2.5305 1.5274 2.8894 1.3027 3.5612 1.4296 1.4597 3.5122 1.2996 1.8261 1.9938 1.3132 5.6281 1.2962 1.8868 2.1554 1.8410 1.6596 2.0949 1.9121 1.0619 1.0634 1.1208 1.5400 2.3161 1.3655 1.5573 1.4888 1.4236 1.4326 2.6610 1.2571 6.8279 4.9916 2.2709 2.2404 1.7039 2.3020 3.4627 5.8137 6.3371 3.0660 5.8898 1.4227 6.0031 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