Gaussian 09 GINC-KIMIK2022 CBGUSER 000265965 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 349.1133999999998 0 1 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,20,17,10,21,22,23,24,1,2,7,8,9,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:43ClClNN2N2N2NNNC3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;s10;s10;s1s11;s2s12;;s13s17;s14s17;s4s17;s4;s5s7s21;s6s8s21;s5s6s9;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-433.inp" -scrdir="/scratch/" chk=000265965.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265965 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 35 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 21 21 15 16 10 11 12 20 21 22 24 23 24 22 38 39 23 40 41 24 42 43 13 14 15 25 26 16 27 28 18 29 19 30 31 32 33 34 18 19 20 35 36 37 22 23 1.7922 1.7919 1.4013 1.4788 1.4783 1.3004 1.4152 1.3756 1.3836 1.38 1.3804 1.4026 1.0117 1.0162 1.3767 1.0101 1.0078 1.3862 1.0089 1.0088 1.4195 1.4185 1.5306 1.118 1.1178 1.5306 1.1182 1.118 1.3894 1.0856 1.3899 1.0856 1.1058 1.1083 1.1059 1.1085 1.4065 1.4064 1.4737 1.0915 1.0936 1.1026 1.4244 1.4403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 10 11 20 22 23 22 22 38 23 23 40 24 24 42 3 3 13 3 3 3 15 15 25 3 3 3 16 16 27 10 10 18 10 10 19 1 1 1 11 11 31 2 2 2 12 12 33 18 18 19 13 13 17 14 14 17 4 4 17 4 4 22 5 5 7 6 6 8 5 5 6 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 21 24 24 38 39 39 40 41 41 42 43 43 13 14 14 15 25 26 25 26 26 16 27 28 27 28 28 18 29 29 19 30 30 11 31 32 31 32 32 12 33 34 33 34 34 19 20 20 17 35 35 17 36 36 17 37 37 22 23 23 7 21 21 8 21 21 6 9 9 121.7085 121.6702 116.5528 121.7486 116.7189 116.5518 117.1302 115.9688 113.4886 119.7457 119.8986 118.1373 118.7619 118.7694 117.3651 120.6121 120.6742 118.7111 111.6955 109.9487 109.6754 109.3963 110.5515 105.3823 112.2462 109.5717 109.397 109.353 110.6351 105.4077 120.158 120.7267 119.113 120.191 120.7789 119.0282 109.9612 107.2057 107.3036 111.4814 112.1153 108.5652 110.0498 107.1879 107.3203 111.4633 112.1386 108.4704 118.6127 119.2793 122.1079 121.1782 119.0942 119.727 121.1488 119.644 119.2071 119.6308 125.7847 114.5785 127.5982 116.0912 116.1826 114.7728 122.5873 122.6316 115.7066 122.2323 122.0218 125.4516 117.2273 117.3192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 21 21 20 20 24 24 22 22 24 24 23 23 38 38 39 39 40 40 41 41 42 42 43 43 3 3 14 14 3 3 13 13 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 10 10 29 29 10 10 30 30 19 19 20 20 18 18 20 20 18 18 19 19 4 4 23 23 4 4 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 20 20 21 21 22 22 24 24 23 23 24 24 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 13 14 13 14 15 25 26 15 25 26 16 27 28 16 27 28 17 37 22 23 7 21 6 9 8 21 5 9 5 21 5 21 6 21 6 21 5 6 5 6 18 29 18 29 19 30 19 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 17 35 17 35 17 36 17 36 13 35 13 35 14 36 14 36 4 37 4 37 5 7 5 7 6 8 6 8 1.7995 -178.7936 178.6856 -1.9075 -85.3139 36.3301 151.7639 97.6486 -140.7074 -25.2736 -81.6474 40.0487 155.1441 95.3913 -142.9126 -27.8172 -179.4708 1.4715 40.276 -144.0258 -176.9694 2.0021 -6.0364 173.4426 176.4302 -1.3286 5.6876 -173.791 -148.5248 32.5043 -10.1331 170.8959 170.4638 -11.7722 7.6948 -174.5412 167.006 -13.4717 12.9056 -167.572 179.4088 -1.1511 -0.0096 179.4305 -179.4396 0.0551 -0.0215 179.4732 -79.4277 161.8127 39.8584 158.6099 39.8502 -82.1041 42.9941 -75.7655 162.2802 -80.1064 161.1102 39.2752 158.0727 39.2892 -82.5458 42.4039 -76.3795 161.7855 -0.0191 179.7032 -179.4682 0.2541 0.082 -179.9526 -179.4215 0.5439 0.0772 -179.6433 -179.8806 0.3989 -0.1089 179.9256 179.8476 -0.1179 -165.2549 13.9045 14.7889 -166.0517 177.4431 -3.6658 1.7483 -179.3606 -178.3068 4.075 -2.1041 -179.7223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 258 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 43 43 43 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= 18145 NPrTT= 90659 LenC2= 13634 LenP2D= 41543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.06D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00362 0.00664 0.00820 0.00902 0.01066 0.01090 0.01463 0.01684 0.01704 0.01713 0.01763 0.01791 0.01800 0.01838 0.01872 0.01875 0.01897 0.01953 0.01975 0.01979 0.01992 0.02020 0.02059 0.02085 0.02131 0.02135 0.02151 0.02307 0.02660 0.03287 0.03815 0.04319 0.04634 0.04964 0.05395 0.05398 0.05498 0.05636 0.05701 0.09617 0.09689 0.13079 0.13398 0.14279 0.15001 0.15891 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16010 0.16017 0.16024 0.16055 0.16076 0.20434 0.21978 0.21993 0.22010 0.22283 0.22375 0.22871 0.23161 0.24031 0.24349 0.24867 0.24973 0.24994 0.24999 0.25003 0.25018 0.25153 0.25267 0.25635 0.26510 0.26753 0.29369 0.29868 0.31771 0.31795 0.31898 0.32013 0.32778 0.32905 0.33026 0.33043 0.33150 0.34407 0.34649 0.34732 0.35014 0.35326 0.35355 0.36246 0.37305 0.38650 0.40288 0.40762 0.40853 0.43691 0.43972 0.44605 0.44950 0.45652 0.45701 0.45951 0.45975 0.46169 0.46245 0.46387 0.46835 0.47073 0.47697 0.48495 0.48797 0.49232 0.49723 0.52938 0.67561 RFO step: Lambda=-1.44774000D-07. 1 2 0.00102530 0.00000053 0.00000107 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.58198 3.58120 2.65960 2.77675 2.77720 2.49336 2.64098 2.58974 2.58573 2.58058 2.58872 2.61579 1.91934 1.92576 2.58891 1.92709 1.92003 2.60378 1.91949 1.91927 2.70587 2.71220 2.90230 2.09633 2.08326 2.90211 2.09626 2.08323 2.65455 2.06680 2.64776 2.06719 2.08126 2.07715 2.08124 2.07713 2.68808 2.69119 2.76905 2.07505 2.06941 2.09660 2.72148 2.73963 2.11343 2.11563 2.05409 2.23173 2.03680 2.01612 2.12926 2.02758 2.09016 2.04573 2.08584 2.15087 2.07642 2.07996 2.12681 2.12240 2.11938 2.04140 1.99993 1.92141 1.89665 1.88270 1.91110 1.84587 2.00114 1.92247 1.89465 1.88187 1.91144 1.84604 2.11248 2.10755 2.06315 2.11773 2.10306 2.06236 1.93269 1.83522 1.83266 1.94710 1.97014 1.93795 1.93323 1.83558 1.83288 1.94585 1.97102 1.93728 2.04311 2.10031 2.13976 2.12803 2.07413 2.08101 2.12355 2.09800 2.06162 2.13226 2.14995 1.99872 2.26786 2.01435 1.99914 1.99777 2.13806 2.14673 2.05722 2.15804 2.06778 2.21571 2.03412 2.03329 -0.00947 3.12807 3.12436 -0.02129 -1.37420 0.75129 2.76531 1.77490 -2.38280 -0.36878 -1.35865 0.76742 2.78109 1.77543 -2.38168 -0.36801 -3.11475 0.10295 0.36545 -2.84552 3.08812 -0.01644 -0.04133 3.11351 3.13786 0.01455 0.04203 -3.11280 -2.92838 0.17597 -0.07352 3.03082 3.13148 -0.02743 0.03013 -3.12878 3.13748 0.00772 -0.00204 -3.13180 -3.13732 0.00039 0.00815 -3.13732 -3.14117 -0.00831 -0.00345 3.12941 -1.19569 3.04986 0.85334 2.94101 0.90338 -1.29314 0.94016 -1.09746 2.98920 -1.18355 3.06199 0.86668 2.95159 0.91394 -1.28137 0.95081 -1.08683 3.00104 -0.00197 3.13393 -3.13979 -0.00388 -0.00762 3.12814 -3.14068 -0.00492 -0.00885 3.13846 3.13803 0.00215 0.01359 -3.12229 -3.13341 0.01390 -3.03201 0.03958 0.11517 -3.09643 3.13602 0.03463 0.06331 -3.03808 3.13716 0.01395 -0.06290 3.09709 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00004 -0.00009 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00000 0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00010 -0.00014 -0.00015 0.00005 0.00008 0.00005 0.00007 -0.00012 -0.00011 -0.00005 -0.00003 0.00014 0.00011 0.00006 0.00004 0.00038 0.00010 0.00046 0.00018 0.00004 -0.00071 0.00000 -0.00075 0.00013 0.00009 0.00016 0.00012 -0.00008 -0.00007 -0.00006 -0.00001 -0.00004 0.00010 -0.00021 0.00000 0.00003 0.00001 -0.00007 -0.00007 -0.00005 -0.00005 0.00001 0.00003 -0.00007 -0.00004 -0.00006 -0.00006 -0.00002 -0.00001 0.00022 -0.00003 0.00001 0.00023 0.00001 0.00001 -0.00004 -0.00001 -0.00009 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00013 -0.00001 0.00001 0.00000 0.00006 -0.00007 -0.00007 -0.00019 0.00026 -0.00023 0.00004 0.00002 -0.00006 -0.00011 0.00022 -0.00020 -0.00012 0.00026 -0.00007 -0.00013 0.00020 0.00010 -0.00009 -0.00002 -0.00018 -0.00002 0.00009 0.00019 -0.00013 0.00008 -0.00017 -0.00003 0.00004 0.00022 -0.00011 0.00007 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00016 0.00008 0.00001 0.00011 -0.00013 0.00010 -0.00016 0.00010 0.00000 0.00017 -0.00020 0.00010 -0.00004 0.00011 -0.00007 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00006 -0.00003 -0.00020 0.00019 -0.00011 0.00006 0.00004 0.00009 -0.00006 -0.00001 0.00011 0.00000 -0.00011 -0.00001 -0.00003 0.00006 0.00090 0.00043 0.00062 0.00015 -0.00039 -0.00029 -0.00016 -0.00012 -0.00002 0.00011 -0.00073 -0.00059 -0.00050 -0.00100 -0.00085 -0.00076 0.00002 0.00068 0.00046 0.00038 0.00032 -0.00022 0.00051 -0.00116 0.00007 0.00006 -0.00043 0.00124 -0.00087 -0.00033 -0.00061 -0.00007 -0.00065 -0.00063 0.00083 0.00085 -0.00020 -0.00168 0.00177 0.00028 -0.00018 -0.00010 0.00026 0.00035 0.00021 0.00028 -0.00024 -0.00016 -0.00058 -0.00065 -0.00076 -0.00057 -0.00064 -0.00075 -0.00070 -0.00076 -0.00088 -0.00034 -0.00047 -0.00058 -0.00035 -0.00048 -0.00059 -0.00049 -0.00062 -0.00074 -0.00011 -0.00011 -0.00019 -0.00019 0.00006 0.00007 -0.00001 0.00000 -0.00007 -0.00007 0.00001 0.00002 0.00010 0.00009 0.00001 0.00000 0.00054 -0.00008 0.00063 0.00001 -0.00017 -0.00075 -0.00009 -0.00068 0.00025 0.00023 0.00018 0.00016 3.58190 3.58112 2.65953 2.77674 2.77716 2.49346 2.64078 2.58974 2.58576 2.58059 2.58866 2.61573 1.91929 1.92570 2.58892 1.92712 1.91996 2.60374 1.91943 1.91921 2.70586 2.71219 2.90252 2.09630 2.08327 2.90234 2.09626 2.08323 2.65451 2.06679 2.64767 2.06720 2.08125 2.07714 2.08123 2.07712 2.68809 2.69125 2.76892 2.07504 2.06942 2.09660 2.72153 2.73956 2.11336 2.11544 2.05435 2.23150 2.03684 2.01615 2.12921 2.02747 2.09039 2.04553 2.08572 2.15113 2.07635 2.07983 2.12700 2.12251 2.11929 2.04138 1.99975 1.92139 1.89674 1.88289 1.91096 1.84595 2.00097 1.92244 1.89469 1.88209 1.91133 1.84611 2.11249 2.10757 2.06312 2.11775 2.10305 2.06235 1.93253 1.83530 1.83267 1.94720 1.97001 1.93805 1.93307 1.83568 1.83287 1.94602 1.97081 1.93738 2.04306 2.10042 2.13969 2.12804 2.07412 2.08101 2.12356 2.09806 2.06156 2.13223 2.14975 1.99891 2.26775 2.01442 1.99918 1.99785 2.13800 2.14673 2.05733 2.15804 2.06768 2.21570 2.03409 2.03334 -0.00857 3.12850 3.12499 -0.02113 -1.37458 0.75101 2.76516 1.77477 -2.38282 -0.36867 -1.35939 0.76683 2.78059 1.77443 -2.38253 -0.36877 -3.11473 0.10364 0.36591 -2.84514 3.08844 -0.01665 -0.04082 3.11236 3.13793 0.01461 0.04161 -3.11157 -2.92925 0.17563 -0.07412 3.03076 3.13084 -0.02806 0.03096 -3.12793 3.13729 0.00604 -0.00027 -3.13152 -3.13751 0.00029 0.00842 -3.13697 -3.14096 -0.00803 -0.00369 3.12924 -1.19628 3.04921 0.85258 2.94044 0.90274 -1.29389 0.93947 -1.09823 2.98832 -1.18389 3.06152 0.86610 2.95124 0.91346 -1.28196 0.95032 -1.08746 3.00031 -0.00209 3.13382 -3.13998 -0.00407 -0.00756 3.12821 -3.14069 -0.00492 -0.00892 3.13838 3.13804 0.00216 0.01369 -3.12220 -3.13340 0.01390 -3.03147 0.03950 0.11580 -3.09642 3.13585 0.03388 0.06322 -3.03876 3.13740 0.01418 -0.06272 3.09724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.004163 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.665635e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 21 21 15 16 10 11 12 20 21 22 24 23 24 22 38 39 23 40 41 24 42 43 13 14 15 25 26 16 27 28 18 29 19 30 31 32 33 34 18 19 20 35 36 37 22 23 1.8955 1.8951 1.4074 1.4694 1.4696 1.3194 1.3975 1.3704 1.3683 1.3656 1.3699 1.3842 1.0157 1.0191 1.37 1.0198 1.016 1.3779 1.0158 1.0156 1.4319 1.4352 1.5358 1.1093 1.1024 1.5357 1.1093 1.1024 1.4047 1.0937 1.4011 1.0939 1.1014 1.0992 1.1013 1.0992 1.4225 1.4241 1.4653 1.0981 1.0951 1.1095 1.4401 1.4497 -DE/DX = 0.0|-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 = 0.0001|-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 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 A69 A70 A71 A72 10 10 11 20 22 23 22 22 38 23 23 40 24 24 42 3 3 13 3 3 3 15 15 25 3 3 3 16 16 27 10 10 18 10 10 19 1 1 1 11 11 31 2 2 2 12 12 33 18 18 19 13 13 17 14 14 17 4 4 17 4 4 22 5 5 7 6 6 8 5 5 6 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 21 24 24 38 39 39 40 41 41 42 43 43 13 14 14 15 25 26 25 26 26 16 27 28 27 28 28 18 29 29 19 30 30 11 31 32 31 32 32 12 33 34 33 34 34 19 20 20 17 35 35 17 36 36 17 37 37 22 23 23 7 21 21 8 21 21 6 9 9 121.0909 121.2167 117.6909 127.8686 116.7 115.5154 121.9979 116.1718 119.7576 117.2118 119.5098 123.2356 118.97 119.1729 121.857 121.6047 121.4316 116.9633 114.5876 110.0889 108.6698 107.8708 109.4979 105.7606 114.6568 110.1494 108.5554 107.8234 109.5176 105.7703 121.036 120.7537 118.21 121.3368 120.4967 118.1646 110.7351 105.1503 105.0038 111.5604 112.8807 111.0365 110.7657 105.171 105.016 111.4893 112.931 110.998 117.0614 120.3389 122.599 121.9273 118.839 119.2329 121.6703 120.2067 118.1222 122.1693 123.1831 114.5184 129.9389 115.414 114.5421 114.4636 122.5017 122.9988 117.87 123.6466 118.4753 126.9509 116.5464 116.4987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 21 21 20 20 24 24 22 22 24 24 23 23 38 38 39 39 40 40 41 41 42 42 43 43 3 3 14 14 3 3 13 13 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 10 10 29 29 10 10 30 30 19 19 20 20 18 18 20 20 18 18 19 19 4 4 23 23 4 4 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 20 20 21 21 22 22 24 24 23 23 24 24 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 13 14 13 14 15 25 26 15 25 26 16 27 28 16 27 28 17 37 22 23 7 21 6 9 8 21 5 9 5 21 5 21 6 21 6 21 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1133999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,20,17,10,21,22,23,24,1,2,7,8,9,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:43ClClNN2N2N2NNNC3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;s10;s10;s1s11;s2s12;;s13s17;s14s17;s4s17;s4;s5s7s21;s6s8s21;s5s6s9;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.940528 0.000000 3.332785 3.351039 0.000000 9.238040 8.831807 6.466739 0.000000 12.521667 12.597454 10.067067 3.790850 0.000000 12.945864 12.086554 10.086438 3.711760 2.456706 0.000000 10.517110 11.246168 8.384044 3.045676 2.340145 4.207487 0.000000 11.476326 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74381 1.22407 0.97363 1.01223 1.08087 0.92069 1.79336 1.80272 1.79261 0.22811 0.22739 0.22809 0.80387 0.92190 0.79521 0.76037 0.96911 0.73470 0.74381 1.22407 0.97364 1.01221 1.08088 0.92081 1.79093 1.80189 1.79588 0.22825 0.22743 0.22790 0.77366 0.91158 0.83585 0.70534 0.95212 0.80671 1.15909 0.83118 0.80600 0.72967 0.93868 1.14714 1.00577 0.02661 0.35628 0.14713 1.15965 0.83040 0.87258 0.75316 0.95272 1.02787 0.97221 -0.00601 0.25395 0.27699 1.15966 0.83047 0.87547 0.72359 0.94907 1.05234 0.95137 0.04507 0.20764 0.33727 1.15966 0.83048 0.87461 0.72846 0.94784 1.05861 0.94758 0.03462 0.21487 0.32951 1.15918 0.83117 0.82924 0.76853 1.00903 0.94654 1.17080 0.19793 0.19593 0.50950 1.15906 0.83131 0.82282 0.73525 1.00615 0.96477 1.18685 0.17735 0.19830 0.52928 1.15910 0.83130 0.82670 0.72836 0.94958 1.00370 1.19604 0.18438 0.15455 0.53890 1.17440 0.81406 0.76870 0.29529 0.83391 0.83494 0.90947 -0.10178 0.09861 -0.10074 1.17432 0.81425 0.73089 0.63772 0.89702 0.86792 0.86758 0.20337 0.06980 0.16735 1.17432 0.81425 0.73095 0.63675 0.93978 0.84547 0.84687 0.26073 0.04643 0.13886 1.17426 0.81405 0.74387 0.52649 0.93361 0.84231 0.88256 0.08338 0.23263 0.15181 1.17427 0.81404 0.74539 0.52089 0.92694 0.84231 0.88673 0.04350 0.24662 0.16722 1.17437 0.81413 0.73327 0.75783 0.86449 0.92063 0.84500 0.18440 0.13148 0.16224 1.17437 0.81413 0.73320 0.75813 0.83667 0.90872 0.88559 0.15096 0.12560 0.20009 1.17430 0.81394 0.75294 0.41118 0.91109 0.83433 0.88652 -0.12630 0.06752 -0.17885 1.17436 0.81396 0.75109 0.56459 0.93287 0.80300 0.88849 0.10171 0.22147 0.16595 1.17437 0.81392 0.75143 0.57351 0.93663 0.79195 0.89204 0.11539 0.20270 0.17008 1.17439 0.81399 0.76439 0.55547 0.91347 0.84692 0.83190 0.03590 0.23442 0.26964 1.17414 0.81422 0.74376 0.33571 0.83435 0.89860 0.91829 -0.00804 0.03885 0.25193 1.17443 0.81408 0.77553 0.26863 0.88177 0.87450 0.78251 0.02235 0.06743 0.20556 1.17445 0.81404 0.77620 0.29377 0.87889 0.88283 0.76946 0.01255 0.08514 0.18925 1.17446 0.81440 0.78224 0.25248 0.85627 0.87512 0.78322 0.00716 0.28781 0.19268 0.50915 0.26087 0.50262 0.21451 0.50920 0.26029 0.50261 0.21493 0.52196 0.25126 0.52206 0.24982 0.50941 0.22635 0.50643 0.20476 0.50930 0.22565 0.50631 0.20324 0.51848 0.24966 0.51328 0.22192 0.51576 0.22847 0.50100 0.19141 0.49393 0.18929 0.49091 0.17975 0.49486 0.18742 0.49589 0.18826 0.49620 0.18882 1.2823 -0.7661 1.0008 1.7980 -159.0317 -145.9753 -151.5530 0.5168 -8.6635 10.5466 -6.8451 6.2114 0.6337 0.5168 -8.6635 10.5466 -650.0626 -11.6056 -1.3709 -174.8103 -18.0322 13.3385 -59.2197 -4.4361 12.9042 41.5451 -19967.8760 -2127.7317 -571.0742 3.9701 -468.0556 -1.7370 -85.9058 -76.1500 -112.7204 -4034.6379 -3563.4434 -469.1082 178.2366 -83.3194 19.0642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1133999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,20,17,10,21,22,23,24,1,2,7,8,9,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:43ClClNN2N2N2NNNC3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;s10;s10;s1s11;s2s12;;s13s17;s14s17;s4s17;s4;s5s7s21;s6s8s21;s5s6s9;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467161 0.000000 3.336944 3.330591 0.000000 9.066961 8.726710 6.579982 0.000000 12.451811 12.455776 10.244475 3.795859 0.000000 12.663794 11.907865 10.139339 3.691907 2.449990 0.000000 10.614397 11.210748 8.678860 3.092737 2.316303 4.189881 0.000000 11.015975 9.830645 8.318160 2.703381 4.154427 2.343249 4.890800 0.000000 14.468447 14.035828 12.104458 5.525106 2.335802 2.336545 4.651612 4.679209 0.000000 4.307588 4.286805 1.407397 5.197268 8.840405 8.796679 7.292158 7.071981 10.720070 0.000000 2.830738 3.565700 1.469393 7.617478 11.138396 11.252931 9.394692 9.553945 13.109762 2.505139 0.000000 3.570288 2.830820 1.469632 7.253875 11.011390 10.625636 9.632630 8.618167 12.718669 2.506900 2.515145 0.000000 4.837440 5.249441 2.478559 4.906257 8.268928 8.578490 6.506653 7.150099 10.300431 1.431886 2.916858 3.828208 0.000000 5.274037 4.815609 2.479391 4.338124 8.099606 7.765011 6.829861 5.888423 9.812888 1.435233 3.828815 2.917816 2.444141 0.000000 1.895500 4.994384 2.529006 8.084988 11.410173 11.768094 9.492461 10.229979 13.496337 3.283866 1.535829 3.488877 3.393249 4.577335 0.000000 4.996452 1.895089 2.530101 7.486735 11.279210 10.628413 10.122180 8.486976 12.813157 3.279232 3.490062 1.535731 4.571150 3.385231 4.765786 0.000000 6.807046 6.764599 4.302691 2.438606 5.956474 6.121603 4.483918 4.789154 7.895043 2.895303 5.217762 5.215766 2.471866 2.467090 5.685592 5.666187 0.000000 6.073084 6.387393 3.760900 3.716348 6.902347 7.359073 5.127581 6.156378 8.973671 2.469336 4.321579 4.976024 1.404726 2.807928 4.688906 5.585233 1.422470 0.000000 6.420480 6.039457 3.761131 2.939253 6.704893 6.405011 5.533559 4.650121 8.418550 2.472798 4.977854 4.318871 2.814289 1.401132 5.597927 4.672204 1.424114 2.427909 0.000000 8.170393 8.125883 5.767781 1.319428 4.507071 4.881362 3.117403 3.977090 6.498410 4.360400 6.643578 6.652464 3.805011 3.819397 7.036501 7.028615 1.465319 2.505248 2.534520 0.000000 10.394999 10.074618 7.973333 1.397549 2.464353 2.482022 2.482227 2.423338 4.136510 6.585546 8.983912 8.644376 6.214783 5.727721 9.405511 8.845268 3.773363 4.944471 4.327194 2.440877 0.000000 11.098854 11.186942 8.895918 2.571247 1.370429 2.810950 1.384218 3.689792 3.576934 7.491046 9.773908 9.699681 6.905524 6.800056 10.041466 10.020274 4.605914 5.543409 5.417518 3.156792 1.440144 0.000000 11.336501 10.579828 8.776775 2.407060 2.784552 1.365583 3.735125 1.369993 3.563318 7.440259 9.904727 9.264403 7.270608 6.400940 10.445009 9.288818 4.813681 6.097462 5.043112 3.662736 1.449750 2.431093 0.000000 13.103774 12.707743 10.728364 4.148482 1.368311 1.369893 3.564187 3.567821 1.377859 9.343454 11.736778 11.354899 8.937714 8.445012 12.130566 11.478473 6.521984 7.623104 7.048374 5.136014 2.759145 2.331406 2.313666 0.000000 3.796644 3.798402 2.123557 7.472343 10.880234 11.091641 9.110263 9.491120 12.874758 2.710106 1.109328 3.341321 2.668827 4.102790 2.152914 4.017033 5.065530 4.003087 5.066923 6.417632 8.799383 9.527464 9.767558 11.517300 0.000000 2.946178 2.965165 2.100364 8.538448 12.127045 12.123555 10.442284 10.323613 14.044037 3.373789 1.102416 2.554397 3.951465 4.561672 2.168946 3.299908 6.180110 5.349895 5.811278 7.621004 9.918292 10.769099 10.766980 12.671297 1.763598 0.000000 3.806733 3.797163 2.124496 6.917716 10.642755 10.184495 9.345922 8.165430 12.294079 2.718718 3.341538 1.109291 4.107543 2.677386 4.015503 2.152178 5.073911 5.071511 4.008593 6.445907 8.279533 9.358560 8.839497 10.942379 4.202227 3.539268 0.000000 2.964037 2.952194 2.099097 8.283623 12.013085 11.688779 10.552910 9.696716 13.761844 3.375913 2.552249 1.102396 4.561419 3.954383 3.296837 2.169099 6.182375 5.812215 5.350506 7.632362 9.674903 10.688927 10.327863 12.394749 3.537313 2.239111 1.763665 0.000000 4.587588 5.362465 2.740946 5.841267 9.013015 9.493734 7.120829 8.164668 11.112320 2.201838 2.582509 4.205574 1.093705 3.450243 2.875483 5.015704 3.444383 2.149867 3.907426 4.654891 7.093084 7.658752 8.215267 9.767426 2.083099 3.622967 4.665026 4.734589 0.000000 5.372318 4.573793 2.736541 4.975759 8.737964 8.149103 7.647209 6.104648 10.297094 2.202285 4.201013 2.577894 3.448270 1.093909 5.011218 2.869638 3.440922 3.901343 2.146324 4.679746 6.320930 7.492182 6.802085 8.952991 4.659242 4.731258 2.082089 3.619258 4.378217 0.000000 2.428397 5.493386 3.474574 8.921320 12.132216 12.613224 10.134634 11.147583 14.268306 4.225903 2.194297 4.422139 4.115975 5.583279 1.101356 5.582651 6.503273 5.369785 6.553227 7.802658 10.212692 10.769056 11.305936 12.913387 2.455201 2.547131 5.046395 4.110440 3.360177 6.059474 0.000000 2.424846 5.713343 2.767698 7.370657 10.551877 11.045899 8.573033 9.643349 12.685023 3.051101 2.209009 3.892084 2.894438 4.268291 1.099179 5.229397 5.022633 4.015405 5.086804 6.290297 8.644488 9.190896 9.751262 11.330986 2.619317 3.101639 4.200174 3.926553 2.441105 4.850564 1.813916 0.000000 5.489588 2.428321 3.475211 8.140661 11.924240 11.106733 10.884825 8.885254 13.347621 4.226981 4.419289 2.193313 5.581362 4.117385 5.578314 1.101346 6.493213 6.546754 5.362737 7.810682 9.468551 10.701611 9.791319 12.035064 5.044627 4.106890 2.456892 2.542329 6.064816 3.364607 6.401687 6.070231 0.000000 5.720876 2.424649 2.774808 6.653790 10.424065 9.690391 9.387892 7.537510 11.887944 3.048234 3.901996 2.209534 4.266391 2.880035 5.236409 1.099172 4.995692 5.073399 3.989707 6.274981 7.981957 9.197857 8.364766 10.568772 4.212552 3.938111 2.614581 3.102735 4.863106 2.429134 6.080883 5.536573 1.813483 0.000000 6.679634 7.201694 4.636593 4.029048 6.713948 7.498198 4.768787 6.602127 8.880916 3.454512 4.943766 5.944713 2.160336 3.905943 5.155847 6.567749 2.180548 1.098069 3.428032 2.716218 5.058780 5.393508 6.334944 7.577898 4.460852 5.987365 6.101114 6.714193 2.451383 4.999410 5.664743 4.418186 7.564091 6.066606 0.000000 7.241041 6.662301 4.646190 2.621258 6.324638 5.706984 5.496487 3.796771 7.831289 3.464169 5.952903 4.955813 3.909278 2.169407 6.582717 5.156788 2.167370 3.417396 1.095087 2.742968 3.898306 5.137091 4.358216 6.489059 6.101225 6.722515 4.481922 6.002255 5.002274 2.468496 7.572693 6.077438 5.678324 4.407671 4.329928 0.000000 8.532669 8.722236 6.295830 2.138742 4.333717 5.213711 2.577733 4.740763 6.493603 4.912977 6.972774 7.338710 4.056873 4.641051 7.253274 7.781227 2.174257 2.653598 3.482845 1.109472 2.791969 3.010110 4.166234 5.194716 6.621072 7.992821 7.224145 8.265699 4.703946 5.591875 7.901171 6.449836 8.636051 7.063130 2.391906 3.829139 0.000000 9.637138 10.473387 7.813504 2.861312 3.255446 4.840352 1.015673 5.107706 5.580736 6.448030 8.483661 8.811837 5.622531 6.084422 8.518175 9.393804 3.743685 4.271493 4.863489 2.530693 2.734708 2.106562 4.137571 4.412867 8.224423 9.546314 8.542737 9.694930 6.211372 6.950135 9.154965 7.581374 10.183350 8.723385 3.910396 4.971073 1.921684 0.000000 11.351500 12.161080 9.567028 4.100770 2.425431 4.678097 1.019067 5.718081 4.637116 8.196159 10.216469 10.557929 7.343987 7.791418 10.225133 11.094562 5.439575 5.975647 6.517866 4.109659 3.368255 2.049120 4.473304 3.786958 9.912208 11.281047 10.270310 11.451214 7.881744 8.620198 10.816646 9.269216 11.867734 10.379331 5.509577 6.492089 3.474034 1.759981 0.000000 10.059438 8.839014 7.324205 2.268047 4.713708 3.254739 4.985005 1.019771 5.566032 6.104037 8.582721 7.600924 6.270442 4.893763 9.292319 7.474597 3.991947 5.375047 3.698597 3.422769 2.554268 3.972441 2.048055 4.359634 8.552774 9.332300 7.160661 8.681204 7.308804 5.093831 10.225027 8.747049 7.886578 6.535719 5.935052 2.825919 4.335326 4.999262 5.907414 0.000000 11.799301 10.369352 9.068715 3.718723 4.733153 2.529723 5.771091 1.016034 4.775803 7.879260 10.348139 9.253147 8.051219 6.638215 11.077983 9.012998 5.741755 7.112861 5.481316 4.986748 3.349851 4.497282 2.068934 3.886871 10.311971 11.066265 8.772091 10.329984 9.078681 6.732296 12.015272 10.530918 9.318479 8.050313 7.588567 4.560340 5.747705 6.061231 6.536665 1.791094 0.000000 15.047007 14.371587 12.596187 6.058560 3.258942 2.503895 5.563865 4.754626 1.015751 11.234181 13.663065 13.121196 10.911205 10.246534 14.119597 13.125745 8.475169 9.622692 8.872420 7.132248 4.716023 4.394812 3.858896 2.070267 13.452378 14.560233 12.673066 14.180090 11.766001 10.647528 14.925009 13.345337 13.598907 12.175801 9.605885 8.197873 7.234584 6.455537 5.618934 5.722458 4.632589 0.000000 14.920984 14.708216 12.661088 6.108219 2.507242 3.261091 4.706458 5.582469 1.015636 11.262457 13.598488 13.352844 10.740315 10.435695 13.908334 13.517019 8.392977 9.377975 9.034683 6.955019 4.712550 3.869652 4.379889 2.072265 13.330627 14.566000 12.945817 14.378240 11.492595 10.983596 14.636601 13.055514 14.094832 12.610888 9.179780 8.522800 6.804644 5.692829 4.471957 6.419307 5.751797 1.775460 0.000000 0.4422949 0.0601544 0.0555031 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 90659 LenC2= 13601 LenP2D= 41315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.12D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1884.61793020723 -1884.70160237158 -0.083672164347 -1884.92918107522 -0.227578703641 -1884.93115949584 -0.001978420619 -1884.95770643223 -0.026546936392 -1884.96082994528 -0.003123513048 -1884.96099736792 -0.000167422645 -1884.96102913274 -0.000031764818 -1884.96103582003 -0.000006687297 -1884.96113847424 -0.000102654205 -1884.96114408174 -0.000005607503 -1884.96114121890 0.000002862843 -1884.96114471568 -0.000003496783 -1884.96114481072 -0.000000095034 -1884.96114481163 -0.000000000909 -1884.96114481183 -0.000000000206 -1884.96114481182 0.000000000016 -1884.96114481 17 1.878228680669e+03 -8.736421592610e+03 2.821977082481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04491581e-01 -3.01422502e-01 3.93759807e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024928968 -0.007135014 0.027347753 0.027381404 0.012287047 -0.023202047 0.014913487 0.002939659 0.000233266 -0.019718242 0.007566590 0.002269693 -0.004490990 0.007980274 -0.003629824 -0.002462964 -0.006271573 -0.004440733 -0.001884259 0.004774858 0.006928229 0.005169908 -0.007101685 0.003099167 0.007015725 -0.000958492 0.006236230 0.016510393 -0.000172602 -0.000277391 -0.005358715 0.006566140 -0.006127448 -0.004957541 -0.008940177 0.006526257 0.003487269 -0.000585602 -0.002210457 -0.000983694 0.001729887 0.001904438 -0.020262399 -0.005592330 -0.026576657 -0.025325428 0.001315655 0.022392815 -0.018913647 -0.004532980 -0.005312651 -0.001017700 -0.005101756 -0.004534723 -0.002921915 0.006582656 0.009386238 0.028727431 -0.005762687 -0.001000988 0.003797329 0.010564044 0.004390276 -0.012412904 -0.005903648 -0.005267768 -0.017800996 -0.001766108 0.001442402 0.015050316 -0.000061175 0.001835996 0.002480286 -0.000630677 0.006341397 -0.007869409 -0.005554218 0.001640067 0.003398422 0.001374784 -0.005813174 -0.008522173 0.003994328 -0.002779400 0.002136265 -0.002741625 -0.003184397 0.001141531 0.002834141 0.003723065 0.000190646 0.001598190 0.001171681 0.002667018 0.004363028 -0.002241727 0.000702374 -0.001663353 -0.001108230 0.003199946 -0.003707945 0.002775078 -0.002220102 -0.001995390 -0.002731304 -0.002299490 -0.000622467 -0.000404935 -0.005630828 0.000513781 -0.001890814 0.012160370 0.000466218 0.000113408 -0.008194070 -0.000509595 -0.002250538 0.009004310 -0.004732482 -0.001358711 -0.009570863 0.004234864 -0.000526230 -0.000508176 0.009697612 -0.000650962 -0.000736894 -0.009340175 -0.002236345 0.028727431 0.008914651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1884.98173666223 -1884.98178963140 -0.000052969172 -1884.98178907860 0.000000552807 -1884.98178992748 -0.000000848879 -1884.98179000116 -0.000000073688 -1884.98179001961 -0.000000018444 -1884.98179002024 -0.000000000633 -1884.98179002043 -0.000000000189 -1884.98179002039 0.000000000038 -1884.98179002 9 1.877742780541e+03 -8.711985342233e+03 2.810057215884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694129 -100.693758 -14.036603 -14.010832 -14.002514 -13.998812 -13.993576 -13.972925 -13.971425 -9.989457 -9.977240 -9.970680 -9.966651 -9.966138 -9.957694 -9.956855 -9.956767 -9.930880 -9.921659 -9.909841 -9.907532 -9.907468 -9.906571 -9.904834 -9.172806 -9.172433 -6.998431 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1.118639 1.122306 1.126567 1.144642 1.157375 1.164455 1.174711 1.194615 1.230720 1.235218 1.270519 1.309180 1.316174 1.381113 1.391049 1.417612 1.434735 1.482881 1.497542 1.527560 1.557453 1.576151 5.899464 5.899846 5.906708 5.915552 5.933617 5.934412 8.628357 8.683542 22.302269 22.362941 22.467993 22.469040 22.477802 22.544212 22.574440 22.577960 22.585294 22.609919 22.614174 22.689430 22.704330 22.750710 22.793806 31.461345 31.480372 31.494640 31.548095 31.556055 31.578958 31.591677 217.498546 217.559728 137.017144 137.017144 22.046948 22.045839 22.045989 22.045519 22.045699 22.045839 22.045895 15.958613 15.957189 15.956321 15.957778 15.957758 15.957283 15.958014 15.958107 15.954815 15.954857 15.954435 15.954074 15.954552 15.953907 15.954217 21.398304 21.398307 20.479906 20.479905 20.497087 20.497093 20.497758 20.497762 1.814875 1.790307 1.909982 1.906391 1.989083 1.977574 2.222961 1.883287 2.129655 2.161809 1.971745 1.828098 1.689780 1.876095 1.931347 1.726546 1.728387 1.690941 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1.906710 1.875179 2.272993 2.219093 1.931340 1.920086 2.139431 2.106014 2.263367 2.203378 2.102794 1.856220 2.514148 2.033743 1.787594 2.022958 2.162060 2.276138 2.255961 2.299901 2.733072 1.928111 2.103848 1.903300 2.444358 2.206720 3.051662 2.049086 2.029484 3.009296 2.658412 2.212207 2.809710 3.165542 3.291148 2.479390 2.444288 2.376673 2.383841 2.535720 2.172809 2.903106 2.884386 2.311625 2.560913 3.142132 2.189024 2.868453 2.628342 2.591959 2.421301 2.495633 2.561184 2.745966 2.558787 2.835944 3.037978 2.646774 2.919110 2.972327 2.824476 2.904000 2.824311 3.047931 3.205959 3.027822 2.972548 2.982481 2.724142 2.869026 2.991528 3.032527 2.861598 2.996984 2.838071 2.801714 2.781955 2.703986 2.784017 2.793310 2.726395 2.808657 2.930438 2.797973 2.753369 2.728458 2.719275 2.780245 2.558671 2.995938 3.194597 2.982523 3.524257 3.154016 3.544008 2.902829 2.997418 3.745679 3.949023 4.175576 4.014864 16.521541 16.521463 16.551956 16.563674 16.535879 16.520207 34.749305 34.772990 57.411169 57.409492 57.408621 57.401499 57.407336 57.412663 57.406910 57.379392 57.404334 57.398436 57.384627 57.391332 57.388420 57.401284 57.381887 80.069676 80.073628 80.071317 80.070312 80.070278 80.071669 80.069252 561.678847 561.745808 1.877742780541D+03 PT5551.200S Sun Mar 4 15:04:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.012733 -0.012952 -0.147540 -0.093524 -0.131950 -0.126229 -0.617836 -0.611151 -0.572630 0.473140 -0.430210 -0.434415 -0.384970 -0.367911 -0.587842 -0.587472 0.453317 -0.417493 -0.422016 -0.440503 -0.001807 0.133207 0.123414 -0.025835 0.229973 0.282865 0.230512 0.282461 0.226774 0.228128 0.264240 0.288811 0.265046 0.290445 0.231858 0.264797 0.255764 0.307588 0.316776 0.329344 0.317724 0.315849 0.314984 0.00000 -13.99881 -13.99358 -13.97292 -13.97143 -9.98946 -9.97724 -9.97068 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188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22404 0.97392 1.01242 1.08115 0.92742 1.79782 1.80247 1.78714 0.22821 0.22771 0.22895 0.85521 0.91511 0.72032 0.88509 0.98642 0.66815 0.74383 1.22404 0.97391 1.01242 1.08120 0.92725 1.79493 1.80190 1.79061 0.22843 0.22773 0.22870 0.81842 0.90814 0.76412 0.82622 0.97600 0.73719 1.15908 0.83120 0.80619 0.72282 0.93861 1.09079 1.06755 0.02754 0.28437 0.20145 1.15957 0.83052 0.86613 0.72804 0.95614 1.03332 0.97910 -0.01683 0.26835 0.28033 1.15962 0.83050 0.87372 0.71352 0.96435 1.03531 0.97074 0.06345 0.20235 0.31967 1.15962 0.83049 0.87428 0.71915 0.94599 1.05134 0.97192 0.01042 0.23520 0.31235 1.15908 0.83129 0.82037 0.75319 0.99802 0.97072 1.17877 0.18771 0.22542 0.51613 1.15906 0.83132 0.82080 0.74124 1.00367 1.00177 1.15085 0.18639 0.24967 0.47411 1.15906 0.83136 0.82233 0.72421 0.95383 1.02878 1.17230 0.18815 0.22368 0.48785 1.17441 0.81410 0.76634 0.32008 0.83101 0.85851 0.87608 -0.10173 0.03332 -0.02414 1.17430 0.81426 0.73402 0.62270 0.89619 0.86007 0.88885 0.18591 0.06891 0.17449 1.17430 0.81426 0.73409 0.62204 0.94763 0.83222 0.86517 0.24263 0.04043 0.14679 1.17430 0.81408 0.74318 0.53918 0.92597 0.85508 0.85959 0.08261 0.20443 0.17347 1.17431 0.81406 0.74489 0.53339 0.91815 0.85637 0.86307 0.03087 0.22335 0.19136 1.17448 0.81408 0.73575 0.77108 0.90829 0.92240 0.74854 0.22833 0.13128 0.12081 1.17448 0.81408 0.73571 0.77179 0.86746 0.91334 0.79882 0.20216 0.12775 0.14978 1.17433 0.81395 0.75296 0.42719 0.90767 0.84614 0.86303 -0.12380 -0.03277 -0.10564 1.17439 0.81397 0.74959 0.57991 0.92343 0.83200 0.85222 0.09978 0.20549 0.18684 1.17439 0.81394 0.75095 0.58116 0.93017 0.82206 0.85472 0.12232 0.19290 0.17958 1.17436 0.81409 0.75764 0.54576 0.90647 0.84823 0.84152 0.04299 0.24056 0.26467 1.17413 0.81428 0.74173 0.34141 0.83278 0.90093 0.91864 0.00180 0.07824 0.21877 1.17444 0.81408 0.77794 0.25339 0.89077 0.86401 0.78254 0.01687 0.06925 0.17627 1.17445 0.81402 0.77823 0.28711 0.88373 0.87336 0.77963 -0.00824 0.11872 0.17543 1.17444 0.81437 0.78388 0.23201 0.86143 0.86996 0.79821 0.00022 0.27327 0.20282 0.51065 0.25226 0.51025 0.21524 0.51071 0.25218 0.51034 0.21603 0.51917 0.26056 0.51920 0.26103 0.50946 0.22724 0.51003 0.19955 0.50944 0.22700 0.51001 0.19829 0.51602 0.26415 0.51331 0.23776 0.51845 0.28581 0.49331 0.18685 0.48811 0.18666 0.48102 0.17800 0.49000 0.19269 0.48976 0.18513 0.49015 0.18654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.065384 -0.065051 -0.129598 -0.084672 -0.133232 -0.110764 -0.640713 -0.618869 -0.591541 0.452017 -0.419703 -0.419556 -0.371871 -0.349829 -0.555049 -0.555374 0.476940 -0.417613 -0.422183 -0.436297 -0.022702 0.180445 0.123575 -0.010598 0.237089 0.274501 0.237114 0.273632 0.220275 0.219768 0.263299 0.290421 0.263555 0.291696 0.219825 0.248929 0.195741 0.319842 0.325228 0.340976 0.317307 0.325111 0.323313 0.00000 3.49464582e-01 -4.13470066e-01 -6.82944766e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8883 -1.0509 -0.1736 1.3869 -151.2313 -145.1655 -154.9986 0.7041 -2.2046 19.3566 -0.7662 5.2996 -4.5334 0.7041 -2.2046 19.3566 -598.5251 -26.8098 -3.0129 -161.0353 -19.7673 -26.4542 -75.9884 0.1517 3.4079 48.6411 -19084.9050 -2277.8768 -730.8486 -155.4058 -238.4843 -3.7108 53.5721 -47.3933 -74.3459 -3948.9227 -3600.7698 -491.9725 398.2189 -26.6108 6.5556 0 -1884.98179 8.104E-9 2.597E-5 -0.5696189,3.9401258,-3.3705069,0.5234873,-1.6390505,14.391143 C01 [X(C15H19Cl2N7)] 0.3494646 -0.4134701 -0.0682945 @ -0.000006156 0.000012219 -0.000012627 -0.000008527 -0.000010479 0.000014058 0.000006205 -0.000008025 0.000015264 -0.000093532 0.000031760 0.000023012 0.000004928 0.000009821 -0.000030899 0.000001353 -0.000014608 -0.000020694 0.000013612 -0.000029901 -0.000005038 0.000006136 0.000072216 -0.000001839 -0.000032547 0.000025211 -0.000061324 0.000004602 0.000017274 -0.000032697 -0.000021066 0.000045455 -0.000034838 -0.000028474 -0.000035168 0.000013855 -0.000010825 -0.000003713 0.000011375 -0.000017080 -0.000010183 0.000001991 0.000009003 -0.000059264 0.000009244 0.000002564 0.000068377 -0.000001880 -0.000040607 -0.000009370 -0.000028428 0.000021547 0.000008610 0.000005062 0.000047484 0.000011365 0.000015991 0.000062679 -0.000064962 -0.000001404 0.000086928 0.000028096 -0.000001860 0.000014216 -0.000058864 0.000009633 -0.000019766 -0.000004738 -0.000006414 -0.000043285 -0.000006661 0.000090957 -0.000005501 0.000017149 0.000007024 0.000012184 -0.000001255 -0.000001775 -0.000014086 -0.000016494 0.000006102 0.000003999 0.000003176 0.000005767 -0.000004444 -0.000000437 0.000006339 0.000002628 -0.000002632 0.000002442 0.000005548 -0.000000276 0.000006461 0.000000225 0.000006419 0.000007542 0.000003436 0.000006384 -0.000008290 0.000003324 -0.000007024 -0.000004561 0.000005423 0.000005596 -0.000000951 -0.000005143 -0.000000993 0.000001128 -0.000021377 0.000010217 -0.000001252 -0.000011252 0.000028888 -0.000019230 0.000011571 0.000025619 0.000006641 0.000003799 -0.000030636 -0.000000313 -0.000003405 -0.000039155 -0.000002269 0.000023178 -0.000022584 0.000003997 0.000030498 0.000003570 0.000014697 349.1133999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,20,17,10,21,22,23,24,1,2,7,8,9,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:43ClClNN2N2N2NNNC3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;s10;s10;s1s11;s2s12;;s13s17;s14s17;s4s17;s4;s5s7s21;s6s8s21;s5s6s9;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265965 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H19Cl2N7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.1133999999998 0 1 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,20,17,10,21,22,23,24,1,2,7,8,9,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:43ClClNN2N2N2NNNC3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;s10;s10;s1s11;s2s12;;s13s17;s14s17;s4s17;s4;s5s7s21;s6s8s21;s5s6s9;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20571.inp" -scrdir="/scratch/" chk=000265965-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265965 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 35 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000056 0.089686 0.026243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044496e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.2035733134 294 676 294 96 96 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1133999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,20,17,10,21,22,23,24,1,2,7,8,9,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:43ClClNN2N2N2NNNC3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;s10;s10;s1s11;s2s12;;s13s17;s14s17;s4s17;s4;s5s7s21;s6s8s21;s5s6s9;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467160 0.000000 3.336943 3.330590 0.000000 9.066961 8.726709 6.579982 0.000000 12.451811 12.455775 10.244475 3.795860 0.000000 12.663794 11.907864 10.139339 3.691906 2.449989 0.000000 10.614397 11.210748 8.678860 3.092737 2.316303 4.189880 0.000000 11.015974 9.830644 8.318159 2.703380 4.154427 2.343249 4.890800 0.000000 14.468447 14.035827 12.104458 5.525106 2.335801 2.336544 4.651611 4.679209 0.000000 4.307588 4.286804 1.407398 5.197268 8.840405 8.796678 7.292158 7.071981 10.720069 0.000000 2.830738 3.565699 1.469393 7.617478 11.138397 11.252931 9.394693 9.553945 13.109762 2.505140 0.000000 3.570287 2.830819 1.469632 7.253875 11.011390 10.625636 9.632631 8.618166 12.718669 2.506901 2.515145 0.000000 4.837439 5.249441 2.478559 4.906258 8.268928 8.578490 6.506653 7.150099 10.300431 1.431885 2.916858 3.828208 0.000000 5.274037 4.815609 2.479391 4.338124 8.099606 7.765010 6.829861 5.888422 9.812888 1.435233 3.828815 2.917817 2.444142 0.000000 1.895501 4.994383 2.529007 8.084988 11.410173 11.768094 9.492462 10.229979 13.496338 3.283866 1.535829 3.488877 3.393249 4.577335 0.000000 4.996451 1.895089 2.530100 7.486734 11.279210 10.628412 10.122180 8.486975 12.813156 3.279232 3.490062 1.535731 4.571150 3.385230 4.765786 0.000000 6.807045 6.764598 4.302691 2.438606 5.956475 6.121603 4.483919 4.789154 7.895043 2.895302 5.217762 5.215766 2.471866 2.467089 5.685592 5.666187 0.000000 6.073083 6.387392 3.760900 3.716348 6.902348 7.359074 5.127582 6.156378 8.973671 2.469335 4.321578 4.976024 1.404726 2.807928 4.688906 5.585232 1.422471 0.000000 6.420480 6.039457 3.761132 2.939253 6.704893 6.405010 5.533559 4.650121 8.418549 2.472798 4.977855 4.318871 2.814290 1.401132 5.597928 4.672204 1.424114 2.427909 0.000000 8.170392 8.125882 5.767780 1.319428 4.507072 4.881362 3.117403 3.977091 6.498411 4.360400 6.643577 6.652463 3.805011 3.819397 7.036501 7.028614 1.465319 2.505248 2.534520 0.000000 10.394999 10.074617 7.973333 1.397549 2.464353 2.482022 2.482227 2.423338 4.136510 6.585545 8.983912 8.644376 6.214783 5.727721 9.405511 8.845268 3.773363 4.944471 4.327194 2.440877 0.000000 11.098854 11.186942 8.895918 2.571248 1.370428 2.810950 1.384217 3.689793 3.576934 7.491046 9.773909 9.699682 6.905525 6.800056 10.041467 10.020274 4.605915 5.543409 5.417519 3.156793 1.440145 0.000000 11.336500 10.579827 8.776775 2.407060 2.784552 1.365584 3.735124 1.369994 3.563318 7.440258 9.904727 9.264403 7.270608 6.400939 10.445009 9.288817 4.813681 6.097462 5.043111 3.662736 1.449749 2.431093 0.000000 13.103774 12.707743 10.728364 4.148482 1.368311 1.369893 3.564187 3.567821 1.377859 9.343454 11.736779 11.354900 8.937715 8.445012 12.130567 11.478473 6.521984 7.623104 7.048374 5.136014 2.759145 2.331405 2.313666 0.000000 3.796643 3.798401 2.123557 7.472343 10.880234 11.091641 9.110264 9.491120 12.874758 2.710106 1.109328 3.341322 2.668827 4.102790 2.152913 4.017033 5.065530 4.003087 5.066924 6.417632 8.799382 9.527465 9.767557 11.517300 0.000000 2.946179 2.965164 2.100365 8.538449 12.127045 12.123555 10.442285 10.323613 14.044037 3.373790 1.102416 2.554397 3.951465 4.561673 2.168946 3.299908 6.180110 5.349895 5.811279 7.621004 9.918292 10.769100 10.766980 12.671298 1.763598 0.000000 3.806732 3.797163 2.124496 6.917716 10.642755 10.184495 9.345922 8.165429 12.294079 2.718718 3.341538 1.109291 4.107543 2.677386 4.015503 2.152177 5.073910 5.071510 4.008593 6.445906 8.279532 9.358560 8.839496 10.942379 4.202226 3.539268 0.000000 2.964037 2.952195 2.099097 8.283623 12.013085 11.688779 10.552911 9.696716 13.761844 3.375914 2.552250 1.102397 4.561420 3.954383 3.296837 2.169099 6.182375 5.812215 5.350507 7.632362 9.674903 10.688928 10.327863 12.394749 3.537313 2.239111 1.763665 0.000000 4.587588 5.362464 2.740947 5.841267 9.013015 9.493734 7.120829 8.164668 11.112319 2.201838 2.582509 4.205575 1.093704 3.450243 2.875484 5.015704 3.444382 2.149867 3.907427 4.654890 7.093084 7.658753 8.215266 9.767425 2.083099 3.622968 4.665026 4.734590 0.000000 5.372318 4.573793 2.736541 4.975759 8.737963 8.149102 7.647209 6.104647 10.297094 2.202285 4.201013 2.577894 3.448270 1.093909 5.011219 2.869638 3.440921 3.901342 2.146324 4.679745 6.320929 7.492182 6.802084 8.952990 4.659242 4.731259 2.082089 3.619259 4.378217 0.000000 2.428397 5.493386 3.474575 8.921320 12.132216 12.613224 10.134635 11.147582 14.268306 4.225904 2.194297 4.422140 4.115974 5.583280 1.101355 5.582651 6.503273 5.369785 6.553228 7.802658 10.212692 10.769056 11.305936 12.913387 2.455201 2.547132 5.046395 4.110441 3.360178 6.059474 0.000000 2.424846 5.713343 2.767699 7.370657 10.551877 11.045899 8.573033 9.643348 12.685022 3.051102 2.209010 3.892084 2.894437 4.268291 1.099180 5.229397 5.022633 4.015404 5.086805 6.290297 8.644488 9.190896 9.751261 11.330986 2.619317 3.101640 4.200174 3.926553 2.441105 4.850564 1.813916 0.000000 5.489587 2.428321 3.475211 8.140661 11.924241 11.106733 10.884825 8.885254 13.347621 4.226982 4.419289 2.193313 5.581362 4.117385 5.578314 1.101346 6.493212 6.546754 5.362737 7.810682 9.468551 10.701612 9.791319 12.035065 5.044627 4.106890 2.456892 2.542329 6.064816 3.364607 6.401687 6.070232 0.000000 5.720875 2.424649 2.774807 6.653790 10.424065 9.690391 9.387892 7.537510 11.887944 3.048234 3.901996 2.209534 4.266391 2.880035 5.236409 1.099172 4.995691 5.073399 3.989707 6.274980 7.981956 9.197858 8.364766 10.568772 4.212551 3.938111 2.614580 3.102735 4.863105 2.429134 6.080883 5.536572 1.813483 0.000000 6.679634 7.201694 4.636594 4.029048 6.713948 7.498197 4.768787 6.602127 8.880915 3.454512 4.943767 5.944713 2.160336 3.905943 5.155848 6.567749 2.180548 1.098070 3.428032 2.716217 5.058779 5.393508 6.334942 7.577897 4.460853 5.987366 6.101114 6.714194 2.451383 4.999410 5.664743 4.418186 7.564091 6.066606 0.000000 7.241040 6.662301 4.646190 2.621258 6.324638 5.706984 5.496487 3.796771 7.831289 3.464169 5.952904 4.955813 3.909279 2.169406 6.582718 5.156787 2.167369 3.417396 1.095086 2.742967 3.898306 5.137092 4.358216 6.489059 6.101225 6.722516 4.481921 6.002256 5.002274 2.468496 7.572693 6.077438 5.678324 4.407671 4.329927 0.000000 8.532669 8.722236 6.295831 2.138741 4.333717 5.213710 2.577733 4.740762 6.493602 4.912977 6.972774 7.338710 4.056874 4.641050 7.253275 7.781226 2.174258 2.653599 3.482845 1.109472 2.791968 3.010109 4.166232 5.194715 6.621073 7.992821 7.224145 8.265699 4.703946 5.591874 7.901171 6.449836 8.636051 7.063130 2.391906 3.829138 0.000000 9.637138 10.473386 7.813504 2.861313 3.255446 4.840353 1.015674 5.107707 5.580736 6.448030 8.483661 8.811837 5.622531 6.084422 8.518175 9.393804 3.743685 4.271493 4.863489 2.530694 2.734709 2.106563 4.137570 4.412867 8.224423 9.546315 8.542737 9.694930 6.211372 6.950135 9.154964 7.581374 10.183351 8.723385 3.910395 4.971074 1.921684 0.000000 11.351501 12.161080 9.567028 4.100771 2.425431 4.678097 1.019067 5.718081 4.637116 8.196159 10.216470 10.557930 7.343987 7.791418 10.225133 11.094562 5.439576 5.975647 6.517866 4.109660 3.368256 2.049120 4.473304 3.786958 9.912208 11.281048 10.270310 11.451214 7.881744 8.620198 10.816646 9.269216 11.867735 10.379331 5.509577 6.492089 3.474034 1.759981 0.000000 10.059438 8.839013 7.324205 2.268047 4.713708 3.254739 4.985005 1.019770 5.566031 6.104037 8.582721 7.600924 6.270442 4.893763 9.292320 7.474597 3.991947 5.375048 3.698597 3.422769 2.554268 3.972441 2.048054 4.359634 8.552774 9.332300 7.160661 8.681205 7.308804 5.093831 10.225028 8.747049 7.886579 6.535719 5.935052 2.825920 4.335325 4.999263 5.907414 0.000000 11.799300 10.369352 9.068715 3.718722 4.733153 2.529722 5.771090 1.016034 4.775803 7.879259 10.348139 9.253147 8.051219 6.638214 11.077983 9.012998 5.741755 7.112861 5.481315 4.986748 3.349850 4.497282 2.068934 3.886871 10.311971 11.066265 8.772091 10.329985 9.078680 6.732296 12.015272 10.530918 9.318479 8.050313 7.588566 4.560340 5.747704 6.061232 6.536665 1.791094 0.000000 15.047007 14.371587 12.596188 6.058560 3.258942 2.503895 5.563866 4.754626 1.015751 11.234181 13.663066 13.121197 10.911206 10.246533 14.119598 13.125745 8.475170 9.622693 8.872420 7.132249 4.716024 4.394812 3.858896 2.070268 13.452379 14.560234 12.673066 14.180090 11.766001 10.647528 14.925009 13.345337 13.598908 12.175802 9.605885 8.197873 7.234584 6.455538 5.618935 5.722458 4.632589 0.000000 14.920984 14.708215 12.661088 6.108219 2.507241 3.261091 4.706457 5.582469 1.015636 11.262457 13.598488 13.352844 10.740315 10.435695 13.908334 13.517018 8.392978 9.377975 9.034683 6.955019 4.712550 3.869651 4.379889 2.072264 13.330627 14.566000 12.945817 14.378240 11.492595 10.983595 14.636601 13.055514 14.094832 12.610888 9.179779 8.522800 6.804644 5.692830 4.471957 6.419307 5.751796 1.775460 0.000000 C15H19Cl2N7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1133999999998 AuxInfo=1/0/N:18,19,13,14,15,16,11,12,20,17,10,21,22,23,24,1,2,7,8,9,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,23.2/rA:43ClClNN2N2N2NNNC3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;s10;s10;s1s11;s2s12;;s13s17;s14s17;s4s17;s4;s5s7s21;s6s8s21;s5s6s9;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4422950 0.0601544 0.0555031 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= 18145 NPrTT= 90659 LenC2= 13601 LenP2D= 41315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.12D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1884.64623633122 -1884.77038659111 -0.124150259886 -1884.95378943347 -0.183402842358 -1884.95225285181 0.001536581662 -1884.97809784582 -0.025844994016 -1884.98132231380 -0.003224467975 -1884.98146732872 -0.000145014923 -1884.98149377181 -0.000026443087 -1884.98149859445 -0.000004822641 -1884.98177759574 -0.000279001292 -1884.98178332241 -0.000005726668 -1884.98177972792 0.000003594489 -1884.98178402794 -0.000004300026 -1884.98178414590 -0.000000117953 -1884.98178414792 -0.000000002026 -1884.98178414806 -0.000000000139 -1884.98178414803 0.000000000030 -1884.98178414803 0.000000000000 -1884.98178415 18 1.877742925655e+03 -8.711986073594e+03 2.810057790478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.34D+03 4.31D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 3.98D+02 2.63D+00. 129 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.23D+00 9.81D-02. 129 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.02D-03 2.30D-03. 97 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.19D-07 3.49D-05. 14 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.14D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 5.63D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 630 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 570.819 -7.077 211.868 -8.256 35.572 152.923 1054.426 -25.576 406.172 -31.156 108.072 291.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5015S Sun Mar 4 15:25:07 2018 -100.69412 -100.69372 -14.03659 -14.01083 -14.00251 -13.99881 -13.99358 -13.97293 -13.97143 -9.98946 -9.97724 -9.97068 -9.96666 -9.96614 -9.95769 -9.95686 -9.95677 -9.93088 -9.92166 -9.90984 -9.90753 -9.90747 -9.90657 -9.90483 -9.17280 -9.17240 -6.99842 -6.99803 -6.98513 -6.98473 -6.98472 -6.98432 -0.91071 -0.88630 -0.85702 -0.85447 -0.82583 -0.79159 -0.78108 -0.78064 -0.76733 -0.76544 -0.70497 -0.70456 -0.67744 -0.67312 -0.64746 -0.60500 -0.58627 -0.58255 -0.57455 -0.55404 -0.54167 -0.52377 -0.50851 -0.50027 -0.48407 -0.47311 -0.46858 -0.46213 -0.45104 -0.43494 -0.43106 -0.42360 -0.40892 -0.40564 -0.40286 -0.40106 -0.39035 -0.38833 -0.38664 -0.38428 -0.37332 -0.36848 -0.36547 -0.34598 -0.34426 -0.33296 -0.32895 -0.32159 -0.31653 -0.30102 -0.29456 -0.26678 -0.26397 -0.25948 -0.25873 -0.25189 -0.24833 -0.23015 -0.21909 -0.20622 -0.19376 -0.19109 -0.17884 -0.15306 -0.07344 -0.04613 -0.03607 -0.03221 -0.01452 -0.00537 0.01994 0.06514 0.06614 0.07669 0.08157 0.08282 0.08505 0.09077 0.09658 0.10642 0.10886 0.11013 0.11508 0.11838 0.12134 0.12615 0.12813 0.13412 0.14330 0.16113 0.16273 0.16854 0.17171 0.17757 0.18458 0.19010 0.19609 0.20303 0.20748 0.20966 0.22048 0.23359 0.23818 0.24160 0.24355 0.24586 0.25558 0.26198 0.26950 0.27060 0.27299 0.27996 0.28261 0.28829 0.29382 0.31095 0.31368 0.31680 0.32497 0.32740 0.33186 0.34024 0.34500 0.34798 0.35588 0.36195 0.36561 0.37052 0.37305 0.38286 0.38683 0.39451 0.39680 0.40447 0.41366 0.41869 0.42183 0.42698 0.43045 0.43117 0.43440 0.44305 0.44723 0.45146 0.46432 0.47068 0.47796 0.48180 0.48900 0.49047 0.50857 0.51875 0.52388 0.54281 0.54617 0.55742 0.56911 0.57442 0.59005 0.59533 0.59940 0.60957 0.61584 0.63534 0.64352 0.64860 0.66475 0.67005 0.67641 0.68110 0.69611 0.69943 0.70155 0.71700 0.73469 0.74106 0.75372 0.75678 0.76842 0.77847 0.79064 0.79774 0.80894 0.84878 0.85487 0.86334 0.87539 0.88427 0.88677 0.89534 0.90755 0.91995 0.94183 0.94405 0.95138 0.96473 0.97269 0.98405 0.98549 1.00737 1.03776 1.04089 1.06076 1.06702 1.09714 1.09959 1.10313 1.10634 1.11863 1.12231 1.12653 1.14462 1.15738 1.16442 1.17471 1.19460 1.23072 1.23522 1.27052 1.30919 1.31619 1.38110 1.39102 1.41761 1.43473 1.48292 1.49748 1.52754 1.55748 1.57616 5.89944 5.89986 5.90670 5.91556 5.93365 5.93445 8.62838 8.68356 22.30227 22.36294 22.46799 22.46904 22.47780 22.54421 22.57444 22.57796 22.58529 22.60992 22.61417 22.68943 22.70433 22.75071 22.79380 31.46134 31.48037 31.49464 31.54811 31.55605 31.57896 31.59168 217.49857 217.55975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.065374 -0.065061 -0.129547 -0.084546 -0.133185 -0.110728 -0.640705 -0.618848 -0.591540 0.452120 -0.419651 -0.420069 -0.371933 -0.349760 -0.555082 -0.555384 0.476966 -0.417596 -0.422238 -0.436203 -0.022840 0.180463 0.123598 -0.010756 0.237102 0.274503 0.237233 0.273748 0.220276 0.219749 0.263322 0.290449 0.263588 0.291728 0.219816 0.248934 0.195715 0.319826 0.325220 0.340968 0.317296 0.325112 0.323314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl N N N N N N N C C C C C C C C C C C C C C C -0.065374 -0.065061 -0.129547 -0.084546 -0.133185 -0.110728 0.004342 0.039416 0.056886 0.452120 0.091954 0.090912 -0.151658 -0.130011 -0.001310 -0.000069 0.476966 -0.197780 -0.173304 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