Gaussian 09 GINC-KIMIK2062 CBGUSER 000035081 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 359.12809999999973 0 1 AuxInfo=1/0/N:19,14,20,21,22,23,15,16,17,18,24,25,12,13,11,9,10,1,2,5,3,4,8,7,6/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,25.2/rA:41ClClNNNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6s8;s4s6s7;s5s7s8;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18;s1s20s21;s2s22s23;s14;s14;s3;s4;s5;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2551.inp" -scrdir="/scratch/" chk=000035081.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035081 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 35 35 14 14 14 14 14 14 12 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 1 34.9688527 34.9688527 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 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 3 3 2 2 2 2 2 2 0 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 9 12 28 10 13 29 11 14 30 9 10 10 11 9 11 15 16 17 18 19 26 27 20 31 21 32 22 33 23 34 35 36 37 24 38 24 39 25 40 25 41 1.7208 1.721 1.4085 1.4104 1.0156 1.4116 1.4076 1.0155 1.4115 1.4295 1.0136 1.3444 1.3427 1.3429 1.3428 1.3443 1.3428 1.3948 1.395 1.3963 1.3964 1.5167 1.0962 1.0961 1.3948 1.087 1.3949 1.0847 1.3948 1.087 1.3948 1.0848 1.0954 1.0953 1.0945 1.3949 1.087 1.3949 1.0871 1.395 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 13 11 11 14 9 10 9 3 3 6 4 4 6 5 5 7 3 3 15 4 4 17 5 5 5 19 19 26 12 12 20 12 12 21 13 13 22 13 13 23 14 14 14 35 35 36 15 15 24 16 16 24 17 17 25 18 18 25 1 1 20 2 2 22 3 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 28 28 13 29 29 14 30 30 10 11 11 6 8 8 6 7 7 7 8 8 15 16 16 17 18 18 19 26 27 26 27 27 20 31 31 21 32 32 22 33 33 23 34 34 35 36 37 36 37 37 24 38 38 24 39 39 25 40 40 25 41 41 20 21 21 22 23 23 132.6245 112.5875 114.3355 132.5861 112.489 114.4661 122.8537 116.4768 120.6695 113.5021 113.365 113.5046 116.81 116.8242 126.3658 116.6942 116.6737 126.6321 116.6938 116.6758 126.6304 120.0121 119.9888 119.9991 120.113 120.0917 119.7952 110.1446 110.4436 110.4065 108.8746 108.9848 107.9327 119.9974 120.7113 119.2913 120.0018 122.4384 117.492 120.0991 120.635 119.2659 120.1084 122.3625 117.4616 111.0724 111.0776 110.439 107.7768 108.1748 108.1822 120.0088 119.196 120.7952 119.9981 119.2031 120.7962 120.0052 119.1958 120.799 119.9928 119.2144 120.79 120.0049 120.0003 119.9947 120.0017 119.9991 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 12 12 28 28 9 9 28 28 13 13 29 29 10 10 29 29 14 14 30 30 11 11 11 30 30 30 10 10 9 9 11 11 10 10 11 11 9 9 3 3 16 16 3 3 15 15 4 4 18 18 4 4 17 17 5 5 5 26 26 26 27 27 27 12 12 31 31 12 12 32 32 13 13 33 33 13 13 34 34 15 15 38 38 16 16 39 39 17 17 40 40 18 18 41 41 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 10 10 10 10 11 11 9 9 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 8 6 8 15 16 15 16 6 7 6 7 17 18 17 18 7 8 7 8 19 26 27 19 26 27 3 8 4 7 4 6 5 8 3 6 5 7 20 31 20 31 21 32 21 32 22 33 22 33 23 34 23 34 35 36 37 35 36 37 35 36 37 24 38 24 38 24 39 24 39 25 40 25 40 25 41 25 41 1 21 1 21 1 20 1 20 2 23 2 23 2 22 2 22 0.0537 -179.9301 -171.6077 8.4084 -150.0522 29.9903 21.4973 -158.4602 0.0521 -179.9826 -171.561 8.4042 -150.0535 29.9946 21.432 -158.5199 0.0311 179.9979 -179.8723 0.0945 179.0988 58.802 -60.491 -1.0018 -121.2986 119.4084 -179.9735 0.0086 179.9436 -0.0177 -179.9378 0.0235 179.9415 -0.0215 179.9751 -0.007 -179.949 0.0141 -179.9509 0.0884 0.0066 -179.9541 179.9553 3.0241 -0.0022 -176.9334 -179.9538 0.0919 -0.0018 -179.9561 179.9609 3.0271 0.0089 -176.925 -59.9435 60.0009 -179.965 61.2949 -178.7608 -58.7266 178.7938 -61.2619 58.7722 -0.0152 179.9965 179.9461 -0.0422 0.0064 -179.4123 177.0869 -2.3318 -0.0077 -179.9978 179.9473 -0.0428 -0.0066 -179.4086 177.0748 -2.3273 179.9741 0.0193 -0.0377 -179.9925 -179.9698 -0.015 -0.5605 179.3943 179.9728 0.01 -0.0373 180.0 -179.9657 -0.0029 -0.5732 179.3896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 91522 LenC2= 14476 LenP2D= 44314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00545 0.01249 0.01378 0.01485 0.01529 0.01551 0.01566 0.01571 0.01863 0.01970 0.02041 0.02053 0.02127 0.02138 0.02148 0.02150 0.02151 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02163 0.02266 0.02320 0.02439 0.02449 0.03651 0.04575 0.04796 0.05572 0.05593 0.05749 0.09217 0.12712 0.14021 0.15594 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16035 0.16062 0.17570 0.21849 0.21910 0.22000 0.22023 0.22177 0.22982 0.23219 0.23813 0.24003 0.24579 0.24987 0.24996 0.25000 0.25002 0.25051 0.25172 0.25734 0.26330 0.27980 0.31119 0.33489 0.34101 0.34120 0.34204 0.34282 0.34380 0.35047 0.35150 0.35158 0.35159 0.35161 0.35163 0.35276 0.35428 0.39060 0.41045 0.42227 0.42253 0.42327 0.42523 0.43771 0.44073 0.44226 0.45048 0.45077 0.45250 0.45423 0.46322 0.46367 0.46425 0.46474 0.46487 0.46660 0.47099 0.49270 0.50122 0.51682 0.55084 0.56215 0.56485 0.57147 0.65917 RFO step: Lambda=-1.72949664D-07. 1 2 3 0.00138058 0.00000210 0.00000000 0.00000207 0.00000203 0.00000203 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 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 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 D95 3.45015 3.44991 2.61881 2.67682 1.93434 2.61753 2.67684 1.93456 2.58343 2.78212 1.92946 2.59482 2.58701 2.59697 2.59380 2.58728 2.60467 2.68937 2.68522 2.68937 2.68497 2.90526 2.09115 2.09171 2.66232 2.07267 2.66634 2.06034 2.66224 2.07272 2.66626 2.06032 2.08940 2.08962 2.08514 2.66124 2.06651 2.65947 2.06750 2.66132 2.06652 2.65942 2.06742 2.29693 1.94793 2.03813 2.29764 1.94650 2.03884 2.16349 2.02473 2.09492 1.98900 1.99665 1.99971 2.10228 1.98367 2.19716 2.10620 1.97672 2.20022 2.06457 2.03544 2.18318 2.04266 2.16043 2.07959 2.04251 2.16013 2.08010 1.92367 1.90825 1.91022 1.93179 1.93055 1.85815 2.10957 2.09392 2.07969 2.09529 2.08432 2.10354 2.10917 2.09425 2.07975 2.09506 2.08392 2.10416 1.94268 1.94302 1.92108 1.89328 1.88106 1.88052 2.07547 2.10296 2.10474 2.08929 2.09305 2.10080 2.07550 2.10295 2.10473 2.08923 2.09309 2.10082 2.08055 2.08548 2.11715 2.08050 2.08540 2.11729 0.10459 -3.04908 -3.05955 0.06997 -2.94798 0.22789 0.21708 -2.89022 0.09677 -3.05470 -3.06748 0.06423 -2.96396 0.20985 0.20125 -2.90812 -0.00327 3.13741 -3.13558 0.00510 3.12535 0.99817 -1.03092 -0.02587 -2.15305 2.10104 3.14079 0.01284 -3.13677 0.01605 3.12504 -0.02706 -3.13143 0.01115 3.12826 -0.02618 -3.12757 0.01305 -3.11063 0.03533 -0.00167 -3.13889 3.11095 -0.02092 0.00433 -3.12754 -3.11341 0.03230 -0.00249 -3.13997 3.11337 -0.01849 0.00466 -3.12721 -1.05663 1.05805 -3.14112 1.05655 -3.11196 -1.02794 3.11172 -1.05678 1.02724 -0.00340 -3.14027 3.13386 -0.00301 -0.00188 -3.13349 3.12988 -0.00173 -0.00280 -3.14010 3.13471 -0.00259 -0.00152 -3.13372 3.13023 -0.00197 -3.13850 0.00596 -0.00164 -3.14037 3.14112 -0.00334 -0.01050 3.12823 -3.13806 0.00607 -0.00076 -3.13982 3.14019 -0.00394 -0.01083 3.12822 -0.00006 -0.00005 -0.00008 -0.00007 0.00001 -0.00009 -0.00008 0.00001 -0.00006 0.00002 0.00001 0.00000 0.00003 0.00002 0.00004 0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00007 -0.00004 -0.00003 -0.00003 -0.00003 0.00006 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 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-0.00005 0.00015 -0.00008 0.00012 -0.00012 -0.00014 0.00010 -0.00023 0.00001 -0.00036 -0.00036 -0.00014 -0.00011 0.00001 -0.00016 -0.00012 0.00001 -0.00014 0.00002 0.00003 0.00005 0.00014 0.00003 0.00010 0.00010 0.00000 0.00005 -0.00002 0.00005 -0.00001 0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00002 -0.00004 0.00001 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00010 0.00002 0.00005 0.00003 0.00009 0.00003 0.00005 0.00003 -0.00025 -0.00003 0.00030 -0.00026 -0.00001 0.00029 0.00010 -0.00006 -0.00004 -0.00025 -0.00011 -0.00011 -0.00001 -0.00019 0.00020 -0.00010 -0.00010 0.00020 -0.00003 -0.00004 0.00008 0.00005 -0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00006 0.00005 -0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00013 0.00013 -0.00003 0.00003 0.00000 0.00000 -0.00011 0.00012 -0.00003 -0.00001 -0.00007 0.00006 0.00005 0.00001 0.00009 -0.00003 -0.00006 0.00009 -0.00002 -0.00007 0.00009 -0.00003 -0.00006 0.00009 -0.00002 -0.00007 0.00009 0.00006 -0.00015 0.00008 0.00006 -0.00014 -0.00090 -0.00083 0.00025 0.00032 0.00198 0.00202 0.00079 0.00082 -0.00143 -0.00176 -0.00001 -0.00034 0.00202 0.00197 0.00054 0.00049 -0.00110 -0.00018 -0.00053 0.00039 -0.00046 -0.00051 -0.00041 -0.00105 -0.00110 -0.00100 -0.00022 -0.00029 -0.00026 0.00012 0.00055 0.00019 0.00062 -0.00039 0.00006 0.00013 -0.00076 0.00023 0.00008 0.00015 0.00005 0.00012 -0.00001 -0.00006 0.00002 -0.00003 -0.00002 0.00008 0.00003 0.00013 0.00010 -0.00008 0.00005 -0.00013 0.00002 0.00007 0.00003 0.00002 0.00007 0.00003 0.00001 0.00006 0.00002 -0.00005 0.00000 -0.00011 -0.00007 -0.00009 0.00010 -0.00004 0.00015 -0.00005 0.00000 -0.00015 -0.00010 -0.00011 0.00004 0.00007 0.00022 0.00008 -0.00002 0.00003 -0.00007 -0.00001 0.00009 -0.00020 -0.00009 0.00014 -0.00002 0.00009 -0.00007 -0.00006 0.00009 -0.00020 -0.00005 3.44979 3.44956 2.61867 2.67671 1.93435 2.61737 2.67671 1.93457 2.58329 2.78215 1.92948 2.59487 2.58715 2.59700 2.59390 2.58738 2.60467 2.68942 2.68520 2.68942 2.68496 2.90531 2.09115 2.09175 2.66228 2.07267 2.66630 2.06036 2.66220 2.07273 2.66622 2.06033 2.08938 2.08961 2.08513 2.66134 2.06653 2.65953 2.06753 2.66142 2.06655 2.65947 2.06745 2.29668 1.94790 2.03843 2.29739 1.94649 2.03913 2.16359 2.02467 2.09488 1.98875 1.99653 1.99960 2.10227 1.98349 2.19736 2.10610 1.97662 2.20042 2.06453 2.03539 2.18326 2.04271 2.16039 2.07959 2.04256 2.16009 2.08010 1.92366 1.90822 1.91021 1.93185 1.93060 1.85809 2.10954 2.09394 2.07970 2.09529 2.08420 2.10366 2.10914 2.09428 2.07975 2.09506 2.08381 2.10428 1.94265 1.94301 1.92101 1.89334 1.88110 1.88053 2.07556 2.10294 2.10468 2.08938 2.09303 2.10073 2.07559 2.10292 2.10467 2.08932 2.09308 2.10075 2.08064 2.08553 2.11700 2.08058 2.08546 2.11714 0.10369 -3.04991 -3.05929 0.07030 -2.94600 0.22991 0.21787 -2.88941 0.09534 -3.05646 -3.06749 0.06389 -2.96194 0.21182 0.20179 -2.90763 -0.00437 3.13724 -3.13611 0.00550 3.12489 0.99766 -1.03133 -0.02693 -2.15416 2.10004 3.14057 0.01255 -3.13703 0.01617 3.12558 -0.02687 -3.13081 0.01077 3.12832 -0.02605 -3.12832 0.01328 -3.11055 0.03548 -0.00162 -3.13878 3.11094 -0.02098 0.00434 -3.12758 -3.11342 0.03239 -0.00246 -3.13984 3.11347 -0.01857 0.00470 -3.12734 -1.05661 1.05812 -3.14108 1.05656 -3.11189 -1.02791 3.11173 -1.05673 1.02726 -0.00345 -3.14027 3.13374 -0.00308 -0.00197 -3.13340 3.12984 -0.00159 -0.00284 -3.14010 3.13457 -0.00269 -0.00162 -3.13368 3.13031 -0.00175 -3.13842 0.00593 -0.00161 -3.14044 3.14111 -0.00325 -0.01069 3.12813 -3.13792 0.00605 -0.00067 -3.13988 3.14013 -0.00385 -0.01103 3.12817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.005545 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.803851e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 9 12 28 10 13 29 11 14 30 9 10 10 11 9 11 15 16 17 18 19 26 27 20 31 21 32 22 33 23 34 35 36 37 24 38 24 39 25 40 25 41 1.8257 1.8256 1.3858 1.4165 1.0236 1.3851 1.4165 1.0237 1.3671 1.4722 1.021 1.3731 1.369 1.3743 1.3726 1.3691 1.3783 1.4232 1.421 1.4232 1.4208 1.5374 1.1066 1.1069 1.4088 1.0968 1.411 1.0903 1.4088 1.0968 1.4109 1.0903 1.1057 1.1058 1.1034 1.4083 1.0935 1.4073 1.0941 1.4083 1.0936 1.4073 1.094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 9 9 12 10 10 13 11 11 14 9 10 9 3 3 6 4 4 6 5 5 7 3 3 15 4 4 17 5 5 5 19 19 26 12 12 20 12 12 21 13 13 22 13 13 23 14 14 14 35 35 36 15 15 24 16 16 24 17 17 25 18 18 25 1 1 20 2 2 22 3 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 28 28 13 29 29 14 30 30 10 11 11 6 8 8 6 7 7 7 8 8 15 16 16 17 18 18 19 26 27 26 27 27 20 31 31 21 32 32 22 33 33 23 34 34 35 36 37 36 37 37 24 38 38 24 39 39 25 40 40 25 41 41 20 21 21 22 23 23 131.6044 111.6082 116.7761 131.6452 111.5263 116.8171 123.9591 116.0085 120.0304 113.9611 114.3995 114.5751 120.4517 113.656 125.8882 120.6761 113.2579 126.0632 118.2911 116.622 125.0869 117.036 123.7836 119.1518 117.0274 123.7665 119.1809 110.2179 109.3349 109.4477 110.6835 110.6121 106.4641 120.8692 119.9729 119.1575 120.051 119.4229 120.5237 120.8468 119.9918 119.1611 120.0383 119.4 120.5593 111.3073 111.3267 110.0698 108.4772 107.7765 107.7456 118.9155 120.491 120.5929 119.7075 119.9229 120.3672 118.9173 120.4901 120.5921 119.7041 119.9255 120.3683 119.2069 119.489 121.3039 119.2038 119.4844 121.3116 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 12 12 28 28 9 9 28 28 13 13 29 29 10 10 29 29 14 14 30 30 11 11 11 30 30 30 10 10 9 9 11 11 10 10 11 11 9 9 3 3 16 16 3 3 15 15 4 4 18 18 4 4 17 17 5 5 5 26 26 26 27 27 27 12 12 31 31 12 12 32 32 13 13 33 33 13 13 34 34 15 15 38 38 16 16 39 39 17 17 40 40 18 18 41 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 10 10 10 10 11 11 9 9 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 6 8 6 8 15 16 15 16 6 7 6 7 17 18 17 18 7 8 7 8 19 26 27 19 26 27 3 8 4 7 4 6 5 8 3 6 5 7 20 31 20 31 21 32 21 32 22 33 22 33 23 34 23 34 35 36 37 35 36 37 35 36 37 24 38 24 38 24 39 24 39 25 40 25 40 25 41 25 41 1 21 1 21 1 20 1 20 2 23 2 23 2 22 2 5.9924 -174.6993 -175.2992 4.0091 -168.907 13.0573 12.438 -165.5977 5.5445 -175.0215 -175.7539 3.6802 -169.8225 12.0238 11.5309 -166.6229 -0.1873 179.7606 -179.6556 0.2924 179.0695 57.1911 -59.0673 -1.4825 -123.3609 120.3807 179.9538 0.7358 -179.7235 0.9197 179.0514 -1.5507 -179.4178 0.639 179.2358 -1.5002 -179.1965 0.7475 -178.2262 2.0242 -0.0957 -179.8452 178.2443 -1.1985 0.2478 -179.195 -178.385 1.8508 -0.1429 -179.9071 178.3832 -1.0594 0.2669 -179.1757 -60.5407 60.6216 -179.9727 60.5356 -178.3021 -58.8964 178.2885 -60.5493 58.8565 -0.1949 -179.9241 179.5567 -0.1725 -0.1077 -179.536 179.329 -0.0993 -0.1604 -179.9146 179.6058 -0.1485 -0.0868 -179.5489 179.3492 -0.1129 -179.8228 0.3412 -0.0939 -179.9299 179.9729 -0.1916 -0.6014 179.2341 -179.7974 0.3477 -0.0434 -179.8983 179.9199 -0.2256 -0.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.12809999999973 AuxInfo=1/0/N:19,14,20,21,22,23,15,16,17,18,24,25,12,13,11,9,10,1,2,5,3,4,8,7,6/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,25.2/rA:41ClClNNNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6s8;s4s6s7;s5s7s8;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18;s1s20s21;s2s22s23;s14;s14;s3;s4;s5;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276045 0.000000 5.921006 8.316616 0.000000 8.318352 5.921159 4.689551 0.000000 10.490380 10.489997 4.689402 4.689279 0.000000 6.801811 6.800732 2.345062 2.344916 4.092666 0.000000 9.199942 8.195493 4.093097 2.344831 2.344881 2.399622 0.000000 8.195850 9.198800 2.345149 4.092722 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6.059772 8.817345 0.000000 8.810971 6.059258 4.780826 0.000000 10.629142 10.642059 4.641949 4.655966 0.000000 7.069884 7.073277 2.394735 2.393241 4.118056 0.000000 9.494292 8.322358 4.123582 2.304450 2.351935 2.444937 0.000000 8.322177 9.494497 2.305995 4.118536 2.336121 2.442146 2.441053 0.000000 7.100407 8.377439 1.385815 3.594116 3.555614 1.373119 2.739476 1.369130 0.000000 8.369013 7.099448 3.592453 1.385138 3.567527 1.368989 1.374255 2.735399 2.299220 0.000000 9.403786 9.401169 3.550565 3.543180 1.367091 2.751078 1.372580 1.378332 2.311701 2.308892 0.000000 4.645723 8.319360 1.416512 5.331017 6.015403 3.027097 5.206476 3.689120 2.556134 4.383972 4.851205 0.000000 8.315293 4.645127 5.334557 1.416521 6.029185 3.029136 3.689058 5.204393 4.389770 2.555935 4.846650 5.533050 0.000000 11.906321 11.015841 6.013104 4.972390 1.472237 5.099417 2.840050 3.728098 4.818140 4.212410 2.506988 7.346855 6.385842 0.000000 4.107740 9.338401 2.421681 6.727014 7.006236 4.407707 6.486445 4.683146 3.763031 5.751928 5.966486 1.423153 6.893728 8.409452 0.000000 4.117591 7.083439 2.502816 4.917582 6.666065 2.983251 5.387462 4.459784 3.140246 4.295558 5.379110 1.420955 4.794725 7.860700 2.452477 0.000000 9.344412 4.107590 6.735001 2.421577 7.020344 4.412409 4.679485 6.484675 5.760074 3.763499 5.958970 6.900397 1.423153 7.136666 8.256126 6.058679 0.000000 7.068091 4.117339 4.916761 2.502508 6.678297 2.982388 4.463389 5.386132 4.299720 3.138642 5.378821 4.787609 1.420824 7.276568 6.043184 3.879417 2.452729 0.000000 13.090626 12.549732 7.079511 6.509391 2.468910 6.496051 4.347623 4.780652 6.024356 5.710184 3.780981 8.468293 7.922278 1.537400 9.399995 9.126989 8.655723 8.792813 0.000000 2.797462 9.295002 3.726622 7.598241 8.359607 5.416034 7.663017 6.025723 4.997654 6.784855 7.265910 2.463259 7.534935 9.739555 1.408841 2.838363 8.819828 6.502365 10.774388 0.000000 2.800633 7.019197 3.774969 6.050620 8.075378 4.331228 6.755424 5.851363 4.543128 5.599666 6.789731 2.453151 5.672548 9.268841 2.820868 1.410966 6.801810 4.554341 10.536630 2.454244 0.000000 9.302008 2.797341 7.606770 3.726374 8.373502 5.420859 6.023037 7.662047 6.793775 4.997676 7.259685 7.542333 2.462945 8.535567 8.819390 6.520170 1.408795 2.838423 10.056787 9.185218 7.001441 0.000000 7.005490 2.800432 6.052073 3.774630 8.087650 4.332104 5.854316 6.755116 5.605522 4.541756 6.789523 5.668637 2.452842 8.652202 6.787821 4.559675 2.821071 1.410922 10.174821 6.984736 4.839817 2.454346 0.000000 1.825740 8.201248 4.234319 7.290938 8.812072 5.366523 7.760726 6.499320 5.293815 6.702892 7.601455 2.819984 6.990732 10.105330 2.426250 2.437113 8.160094 5.848082 11.271854 1.408269 1.407333 8.351882 6.106455 0.000000 8.199932 1.825615 7.296726 4.233917 8.825186 5.369776 6.499430 7.760346 6.710832 5.293033 7.598330 6.993827 2.819514 9.194177 8.153834 5.861895 2.426267 2.437008 10.729046 8.344701 6.117751 1.408310 1.407303 7.410233 0.000000 12.059875 10.599560 6.281814 4.681570 2.114430 5.117694 2.792126 4.085151 5.024917 4.103994 2.804428 7.566679 6.050885 1.106588 8.664934 8.007326 6.730568 6.981502 2.188592 9.967638 9.400149 8.108652 8.317632 10.278314 8.799396 0.000000 11.987441 10.720712 6.280284 4.726873 2.116086 5.136893 2.820458 4.091755 5.031276 4.136777 2.818063 7.541095 6.124773 1.106887 8.693402 7.900029 6.741176 7.137367 2.187910 9.971610 9.287086 8.149115 8.478890 10.219148 8.908246 1.773141 0.000000 6.541069 9.832649 1.023608 5.583407 4.558813 3.255360 4.565659 2.333068 2.003254 4.301174 3.705561 2.088229 6.259704 6.007713 2.559858 3.381969 7.657139 5.907342 6.887556 3.960897 4.532447 8.580809 7.060293 4.746904 8.303768 6.369996 6.382667 0.000000 9.827013 6.541798 5.581507 1.023724 4.573161 3.252282 2.325293 4.556996 4.299744 2.001806 3.692141 6.255335 2.088773 4.579836 7.648801 5.907425 2.558932 3.383507 6.097081 8.572401 7.058922 3.960696 4.533912 8.298353 4.747607 4.203540 4.228950 6.301119 0.000000 10.705359 11.432230 4.654764 5.534422 1.021024 4.648547 3.255589 2.452711 3.809896 4.341799 2.033614 6.066577 6.868776 2.171300 6.890363 6.899174 7.931791 7.394363 2.576019 8.280383 8.286836 9.260604 8.803536 8.881408 9.629616 2.899560 2.886993 4.347871 5.538246 0.000000 4.963900 10.309016 2.633766 7.279213 6.871448 4.903016 6.713854 4.638133 3.998939 6.174701 5.991592 2.188151 7.605954 8.320510 1.096810 3.448767 9.002737 6.855070 9.164150 2.166457 3.917653 9.660396 7.694564 3.418260 9.061953 8.621495 8.709483 2.333773 8.140411 6.605466 0.000000 4.978271 6.377930 2.753740 3.947603 6.233695 2.306724 4.675502 4.219616 2.881333 3.481905 4.898136 2.174852 3.785443 7.299349 3.439263 1.090286 5.025661 2.987740 8.652826 3.928580 2.177658 5.549320 3.795179 3.429171 5.019049 7.402869 7.236830 3.746370 4.935223 6.612615 4.348860 0.000000 10.320526 4.963798 7.289202 2.633892 6.885847 4.908755 4.631572 6.711711 6.183345 4.000251 5.981335 7.615732 2.188377 6.784210 9.007081 6.872975 1.096836 3.449060 8.259349 9.665921 7.712036 2.166475 3.917885 9.073044 3.418329 6.356904 6.288252 8.151019 2.331243 7.851974 9.692010 5.814662 0.000000 6.350532 4.978400 3.939296 2.752862 6.243997 2.300017 4.225660 4.673303 3.481633 2.878164 4.900536 3.766875 2.174474 7.033147 4.999729 2.972617 3.439253 1.090272 8.502935 5.520155 3.774488 3.928624 2.177985 4.992084 3.429303 6.808291 7.013067 4.928905 3.747809 6.850233 5.788453 2.203078 4.348804 0.000000 13.183502 12.954727 7.133519 6.968336 2.749984 6.763745 4.775171 4.891459 6.177211 6.089576 4.058024 8.540823 8.358410 2.195775 9.365160 9.317128 9.175554 9.123196 1.105660 10.760717 10.718480 10.554205 10.508696 11.358721 11.143209 2.552006 3.113090 6.845195 6.633667 2.612306 9.031059 8.935793 8.855526 8.748455 0.000000 13.115596 13.054596 7.131389 6.998697 2.750967 6.777767 4.791524 4.896395 6.181732 6.111404 4.067053 8.517085 8.412130 2.196110 9.391003 9.223152 9.182936 9.243791 1.105779 10.763595 10.617425 10.585168 10.637650 11.303707 11.229781 3.113748 2.551521 6.856384 6.649581 2.597878 9.115309 8.796283 8.805377 8.909956 1.794489 0.000000 14.032489 12.942530 8.066252 6.973894 3.424362 7.277709 4.979360 5.760376 6.943381 6.352403 4.648152 9.435904 8.369768 2.178391 10.419459 10.014553 8.951085 9.356304 1.103410 11.781112 11.424215 10.351383 10.703817 12.221770 11.137859 2.521739 2.520552 7.931816 6.418771 3.660507 10.221510 9.468937 8.434653 9.172059 1.784640 1.784385 0.000000 2.929261 10.227842 4.598869 8.658796 9.167651 6.443966 8.631354 6.853990 5.926922 7.809275 8.144390 3.455351 8.607756 10.581303 2.178103 3.931904 9.895071 7.554180 11.536845 1.093550 3.444479 10.236003 7.990775 2.178671 9.354012 10.830123 10.865399 4.653970 9.626710 9.000411 2.498140 5.022124 10.748393 6.565514 11.460566 11.493461 12.570329 0.000000 2.931095 6.240124 4.670531 6.134623 8.707868 4.779436 7.168392 6.583906 5.242493 5.920097 7.384365 3.444448 5.531942 9.807397 3.914898 2.174378 6.493072 4.357614 11.144184 3.443542 1.094073 6.500482 4.359738 2.175860 5.526082 9.895365 9.734585 5.502222 7.131009 9.013489 5.011678 2.510494 7.448123 3.799232 11.393883 11.252007 11.975944 4.345462 0.000000 10.240746 2.929133 8.669392 4.598733 9.181862 6.449797 6.849900 8.630552 7.819193 5.927346 8.136852 8.618289 3.455120 9.213952 9.898201 7.575454 2.178056 3.931970 10.709970 10.240376 8.012198 1.093555 3.444548 9.366225 2.178704 8.756241 8.760038 9.637149 4.653396 10.104302 10.745936 6.596916 2.498153 5.022172 11.252781 11.255288 10.913287 11.288679 7.449491 0.000000 6.215133 2.930883 6.133198 4.670198 8.719325 4.778867 6.588590 7.168625 5.924725 5.240741 7.386477 5.523112 3.444159 9.407016 6.472631 4.357037 3.915060 2.174332 10.907978 6.475158 4.351281 3.443591 1.094032 5.505054 2.175810 9.097866 9.300929 7.129400 5.504093 9.356143 7.424930 3.814649 5.011866 2.511050 11.178793 11.345934 11.501586 7.418974 3.793285 4.345461 0.000000 0.1515647 0.1155241 0.0660406 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 91522 LenC2= 14246 LenP2D= 43291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.17D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1904.14951741930 -1904.24968717495 -0.100169755658 -1904.57506113110 -0.325373956150 -1904.57605309364 -0.000991962535 -1904.59316610959 -0.017113015951 -1904.59479359209 -0.001627482500 -1904.59492967942 -0.000136087334 -1904.59494390832 -0.000014228900 -1904.59504526680 -0.000101358479 -1904.59505728401 -0.000012017205 -1904.59505350816 0.000003775845 -1904.59505814253 -0.000004634365 -1904.59505824775 -0.000000105219 -1904.59505824908 -0.000000001333 -1904.59505824923 -0.000000000146 -1904.59505824918 0.000000000049 -1904.59505825 16 1.898740740948e+03 -9.023548018014e+03 2.947513629403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. -2.24925240e+00 2.59756060e-01 -2.00298941e-03 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 17 17 7 7 7 7 7 7 6 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 1 0.047284347 0.003860427 -0.000051524 0.044150021 -0.017132765 0.000254603 -0.023105045 0.005145889 0.004194242 -0.025798042 0.004040935 -0.004238513 0.047710302 0.007942726 -0.000102262 0.013007193 -0.002100029 0.000063030 -0.008291440 -0.023186087 -0.000382534 0.000532446 0.025949183 0.000255579 0.038452916 0.030379936 -0.003291140 0.032275739 -0.041784187 0.003445155 -0.066371995 0.008651303 -0.000245749 -0.019639644 -0.019500147 -0.001612646 -0.009958172 0.022932483 0.001598972 -0.011937805 -0.012039935 0.000633812 -0.001582816 0.010553564 0.004524274 0.011071756 -0.011868555 -0.011876109 -0.005128334 -0.008764332 -0.004250547 0.012883423 0.008092917 0.011608893 -0.005998249 0.003042770 -0.000034553 0.002161848 0.010675976 0.003783203 0.002496894 -0.006950042 -0.003201614 -0.000962741 -0.010636992 -0.003687078 0.004236451 0.005696892 0.003106953 -0.028036609 -0.002188000 0.001380663 -0.026192015 0.010064637 -0.001483210 0.003286807 -0.006319632 0.003942657 0.002859220 -0.006759181 -0.003930259 -0.007535415 0.004735828 -0.000007143 -0.008605124 -0.002480216 -0.000045834 0.000094694 0.006189086 -0.000220148 -0.003774467 0.003944483 0.003110596 -0.006016045 -0.002466684 0.002421040 -0.004766894 -0.002768587 -0.003152063 -0.005073485 0.004100696 -0.002457463 -0.002076634 0.003401291 0.006033966 -0.002366562 0.003218296 -0.006214396 -0.004108842 -0.003588320 0.000092729 0.003695353 0.003585527 0.001677103 0.003975714 -0.002904605 -0.002206752 0.002514005 -0.004474715 -0.001656496 0.004637243 0.001708165 0.002220566 0.066371995 0.014183247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1904.62316845954 -1904.62325543039 -0.000086970848 -1904.62325547135 -0.000000040963 -1904.62333550981 -0.000080038459 -1904.62334238865 -0.000006878834 -1904.62333670562 0.000005683030 -1904.62334408058 -0.000007374964 -1904.62334426269 -0.000000182107 -1904.62334426320 -0.000000000511 -1904.62334426336 -0.000000000164 -1904.62334426332 0.000000000046 -1904.62334426 11 1.897321488310e+03 -8.911071954906e+03 2.892027466679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. (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 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0.08235 -0.09414 0.07843 0.39913 0.26320 -0.10093 0.48728 -0.35867 -0.71085 0.92241 0.24165 0.03619 -0.46675 0.26208 0.00991 -0.45103 0.24931 0.59451 -0.05456 0.15363 0.13636 -0.06020 -0.25548 0.32715 0.05163 -0.45110 -1.05670 -0.88796 -1.57242 -0.65796 -1.82378 -0.10634 0.17303 0.21171 0.58448 -0.07067 0.01089 -0.08273 0.09812 -0.10983 -0.40766 0.52044 -0.31038 0.31632 0.18573 2.61572 -0.87992 2.37016 -0.75296 0.04217 -0.61805 0.71090 0.06453 1.50522 -1.28739 -0.00347 1.35604 0.08780 -0.00461 -0.00105 0.09794 0.02811 0.03000 -0.03418 -0.14996 0.18813 -0.04328 0.03568 0.00062 0.00566 -0.00450 -0.05894 0.06027 -0.06761 -0.09867 -0.08679 0.00419 0.00324 0.00041 0.01210 -0.00602 -0.05224 0.08515 -0.00436 -0.03200 -0.00643 0.02302 0.00380 -0.00234 -0.03058 0.03825 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 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97455 1.01043 1.08702 0.92830 1.78267 1.80239 1.80253 0.22888 0.22742 0.22788 0.66755 0.91784 0.91462 0.58486 0.95816 0.98152 0.74383 1.22403 0.97455 1.01043 1.08706 0.92832 1.78638 1.79865 1.80255 0.22861 0.22768 0.22788 0.71470 0.87053 0.91482 0.65519 0.88646 0.98235 1.15908 0.83119 0.82065 0.74008 0.97574 0.98428 1.17728 0.09674 0.17707 0.46363 1.15908 0.83118 0.82114 0.73974 0.98645 0.97425 1.17608 0.12160 0.14952 0.46322 1.15911 0.83120 0.82304 0.70387 0.95476 0.98122 1.18859 0.08906 0.14017 0.46445 1.15962 0.83043 0.87457 0.73168 1.11979 0.89884 0.95351 0.30757 -0.06372 0.34706 1.15964 0.83043 0.87458 0.74211 0.97559 1.03497 0.95329 0.05346 0.18634 0.34239 1.15964 0.83044 0.87429 0.73797 0.92646 1.07911 0.95599 -0.02166 0.28338 0.33801 1.17439 0.81428 0.78269 0.22279 0.88017 0.87213 0.79086 0.10889 0.09726 0.18781 1.17439 0.81428 0.78354 0.21884 0.88730 0.86743 0.78869 0.14405 0.06059 0.18687 1.17440 0.81429 0.78330 0.22080 0.87743 0.88093 0.78502 -0.01170 0.23775 0.18952 1.17438 0.81412 0.76475 0.31182 0.81589 0.93509 0.82293 -0.09373 -0.15683 0.14272 1.17438 0.81412 0.76477 0.31193 0.83815 0.91506 0.82102 -0.11188 -0.14798 0.15126 1.17431 0.81434 0.73476 0.60244 0.82106 0.84737 0.96465 0.03734 0.09422 0.21452 1.17434 0.81411 0.74794 0.55233 0.91898 0.89980 0.80777 0.15647 0.12234 0.24791 1.17434 0.81404 0.75388 0.53899 0.90401 0.93785 0.78598 0.00073 0.16505 0.22912 1.17434 0.81411 0.74798 0.55213 0.92348 0.89768 0.80535 0.19275 0.08364 0.24991 1.17434 0.81404 0.75392 0.54002 0.88804 0.95675 0.78311 -0.01040 0.17251 0.23123 1.17422 0.81436 0.72252 0.70000 0.87311 0.91587 0.92599 0.14291 0.22990 0.21751 1.17438 0.81411 0.75428 0.51361 0.90554 0.92243 0.78821 -0.01721 0.12918 0.20551 1.17438 0.81406 0.75292 0.53403 0.92759 0.90092 0.78708 0.06339 0.03779 0.21746 1.17438 0.81411 0.75428 0.51361 0.89319 0.93746 0.78559 -0.05234 0.15992 0.20997 1.17438 0.81406 0.75293 0.53438 0.93783 0.89439 0.78340 0.13437 -0.03563 0.21924 1.17448 0.81401 0.74789 0.65015 0.75085 0.93264 0.85454 -0.04093 0.01639 0.22545 1.17448 0.81401 0.74798 0.65013 0.78407 0.90143 0.85242 -0.03123 0.00194 0.23010 0.51251 0.25414 0.51273 0.25565 0.49003 0.17966 0.48986 0.17962 0.49075 0.18115 0.51465 0.25235 0.50726 0.19248 0.51466 0.25270 0.50697 0.19090 0.50933 0.26713 0.50941 0.26815 0.50891 0.25943 0.51173 0.23353 0.51131 0.23292 0.51171 0.23349 0.51128 0.23264 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 Cl Cl N N N N N N C 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 H -0.064476 -0.064009 -0.425730 -0.422236 -0.335454 -0.159342 -0.152812 -0.163645 0.068734 0.074025 0.048258 0.468855 0.469184 -0.305013 -0.441995 -0.304002 -0.441362 -0.303567 -0.716382 -0.190036 -0.209628 -0.190159 -0.209343 -0.125477 -0.125333 0.233352 0.231618 0.330316 0.330515 0.328099 0.232998 0.300263 0.232644 0.302130 0.223537 0.222433 0.231660 0.254741 0.255768 0.254791 0.256079 0.00000 -2.85477617e+00 2.95284707e-01 1.07170184e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2561 0.7505 0.0272 7.2949 -152.7463 -149.0407 -164.4583 1.8144 1.0870 7.4620 2.6688 6.3744 -9.0432 1.8144 1.0870 7.4620 -445.4260 66.4325 -1.0019 -146.3220 9.9221 1.5423 -61.7401 9.6931 1.3698 5.9218 -10464.1912 -7847.3971 -263.5988 -253.3221 28.3657 143.8307 242.1966 13.9764 -5.6840 -3568.8601 -1942.5963 -1505.1142 31.5457 35.9948 -28.2146 0 -1904.6233443 5.299E-9 3.204E-5 1.9841981,4.7392193,-6.7234174,1.3489916,0.8081646,5.5478181 C01 [X(C17H16Cl2N6)] -2.8547762 0.2952847 0.010717 @ -0.000055935 -0.000009811 0.000005607 -0.000045337 0.000028203 -0.000009814 0.000022765 0.000005423 -0.000030266 0.000028489 0.000005205 0.000032209 0.000089471 -0.000023092 0.000055640 0.000122805 0.000008356 -0.000004542 -0.000028431 -0.000089137 -0.000004099 -0.000047851 0.000075698 0.000019474 0.000044340 -0.000029549 0.000004136 -0.000000885 -0.000030238 0.000028273 -0.000034825 0.000044823 -0.000053258 -0.000071179 -0.000075959 0.000005604 -0.000046443 0.000091774 -0.000014191 -0.000045980 -0.000010686 -0.000000098 0.000028424 0.000035119 0.000010209 0.000036329 -0.000000753 -0.000013178 0.000014748 -0.000040877 -0.000009338 0.000037980 -0.000004568 0.000013589 -0.000012649 0.000022645 0.000014546 -0.000053428 0.000006884 0.000007807 -0.000034576 0.000006097 0.000020033 -0.000045405 0.000011676 -0.000009663 -0.000031583 0.000004904 -0.000022496 0.000090940 0.000004214 -0.000016648 0.000087698 -0.000023428 0.000013765 0.000018208 -0.000008438 -0.000010214 0.000005566 -0.000003232 -0.000008839 -0.000025194 -0.000009556 0.000006530 -0.000018036 0.000012510 -0.000003216 -0.000007872 0.000007551 -0.000019872 -0.000003560 -0.000002071 0.000007026 -0.000027852 0.000000432 0.000006679 0.000001486 0.000000963 -0.000007897 -0.000023657 0.000010465 -0.000009657 0.000004540 -0.000010080 -0.000002099 0.000000599 -0.000009935 0.000002646 0.000006710 -0.000003642 -0.000000441 0.000002883 0.000002926 0.000001817 0.000004405 0.000003635 -0.000008404 0.000006482 -0.000003009 -0.000002929 0.000005810 -0.000001444 0.000005568 359.12809999999973 AuxInfo=1/0/N:19,14,20,21,22,23,15,16,17,18,24,25,12,13,11,9,10,1,2,5,3,4,8,7,6/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,25.2/rA:41ClClNNNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6s8;s4s6s7;s5s7s8;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18;s1s20s21;s2s22s23;s14;s14;s3;s4;s5;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035081 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H16Cl2N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.12809999999973 0 1 AuxInfo=1/0/N:19,14,20,21,22,23,15,16,17,18,24,25,12,13,11,9,10,1,2,5,3,4,8,7,6/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,25.2/rA:41ClClNNNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6s8;s4s6s7;s5s7s8;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18;s1s20s21;s2s22s23;s14;s14;s3;s4;s5;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1622.inp" -scrdir="/scratch/" chk=000035081-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035081 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 35 35 14 14 14 14 14 14 12 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 1 34.9688527 34.9688527 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 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 3 3 2 2 2 2 2 2 0 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 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 (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| 0.000149 0.000042 0.115173 0.026681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.085803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2217.0996893368 298 688 298 97 97 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 41 41 41 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 0 359.12809999999973 AuxInfo=1/0/N:19,14,20,21,22,23,15,16,17,18,24,25,12,13,11,9,10,1,2,5,3,4,8,7,6/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,25.2/rA:41ClClNNNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6s8;s4s6s7;s5s7s8;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18;s1s20s21;s2s22s23;s14;s14;s3;s4;s5;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.627545 0.000000 6.059772 8.817344 0.000000 8.810971 6.059258 4.780827 0.000000 10.629141 10.642058 4.641949 4.655966 0.000000 7.069884 7.073276 2.394735 2.393241 4.118055 0.000000 9.494291 8.322358 4.123581 2.304450 2.351935 2.444936 0.000000 8.322177 9.494497 2.305995 4.118536 2.336121 2.442146 2.441052 0.000000 7.100407 8.377439 1.385815 3.594117 3.555613 1.373119 2.739476 1.369130 0.000000 8.369014 7.099448 3.592454 1.385138 3.567527 1.368990 1.374255 2.735399 2.299220 0.000000 9.403786 9.401169 3.550565 3.543181 1.367091 2.751078 1.372580 1.378332 2.311701 2.308892 0.000000 4.645722 8.319360 1.416513 5.331018 6.015403 3.027098 5.206476 3.689120 2.556135 4.383974 4.851205 0.000000 8.315292 4.645127 5.334557 1.416521 6.029185 3.029136 3.689058 5.204392 4.389770 2.555934 4.846650 5.533050 0.000000 11.906321 11.015841 6.013104 4.972390 1.472237 5.099417 2.840050 3.728099 4.818140 4.212410 2.506989 7.346855 6.385843 0.000000 4.107740 9.338401 2.421681 6.727014 7.006236 4.407707 6.486445 4.683146 3.763031 5.751929 5.966486 1.423153 6.893728 8.409452 0.000000 4.117591 7.083439 2.502816 4.917583 6.666065 2.983252 5.387462 4.459785 3.140247 4.295559 5.379110 1.420955 4.794725 7.860700 2.452477 0.000000 9.344412 4.107589 6.735001 2.421577 7.020344 4.412409 4.679485 6.484675 5.760074 3.763499 5.958971 6.900397 1.423154 7.136667 8.256127 6.058679 0.000000 7.068091 4.117339 4.916761 2.502508 6.678297 2.982388 4.463389 5.386132 4.299720 3.138642 5.378822 4.787610 1.420823 7.276568 6.043184 3.879417 2.452729 0.000000 13.090626 12.549732 7.079512 6.509392 2.468911 6.496051 4.347624 4.780652 6.024356 5.710184 3.780981 8.468294 7.922278 1.537400 9.399995 9.126990 8.655723 8.792813 0.000000 2.797461 9.295002 3.726622 7.598241 8.359607 5.416035 7.663017 6.025723 4.997654 6.784856 7.265911 2.463259 7.534934 9.739556 1.408842 2.838363 8.819828 6.502365 10.774389 0.000000 2.800632 7.019197 3.774970 6.050621 8.075378 4.331229 6.755424 5.851363 4.543129 5.599668 6.789731 2.453151 5.672548 9.268842 2.820868 1.410966 6.801810 4.554341 10.536631 2.454244 0.000000 9.302008 2.797341 7.606770 3.726374 8.373502 5.420859 6.023037 7.662047 6.793775 4.997676 7.259685 7.542333 2.462945 8.535567 8.819390 6.520170 1.408794 2.838423 10.056787 9.185218 7.001442 0.000000 7.005491 2.800432 6.052073 3.774630 8.087650 4.332104 5.854315 6.755115 5.605522 4.541756 6.789523 5.668638 2.452841 8.652202 6.787821 4.559675 2.821070 1.410922 10.174822 6.984737 4.839818 2.454346 0.000000 1.825740 8.201248 4.234320 7.290938 8.812072 5.366523 7.760725 6.499320 5.293815 6.702892 7.601455 2.819984 6.990731 10.105330 2.426251 2.437113 8.160094 5.848082 11.271855 1.408270 1.407332 8.351881 6.106456 0.000000 8.199932 1.825615 7.296726 4.233917 8.825186 5.369777 6.499430 7.760346 6.710832 5.293034 7.598331 6.993828 2.819515 9.194177 8.153834 5.861895 2.426267 2.437008 10.729047 8.344701 6.117751 1.408311 1.407303 7.410233 0.000000 12.059875 10.599560 6.281813 4.681570 2.114430 5.117694 2.792126 4.085151 5.024917 4.103993 2.804428 7.566679 6.050885 1.106588 8.664933 8.007326 6.730568 6.981501 2.188592 9.967638 9.400149 8.108652 8.317631 10.278314 8.799397 0.000000 11.987440 10.720711 6.280283 4.726873 2.116086 5.136892 2.820458 4.091754 5.031275 4.136776 2.818063 7.541095 6.124773 1.106887 8.693402 7.900029 6.741176 7.137367 2.187910 9.971610 9.287086 8.149114 8.478889 10.219148 8.908246 1.773141 0.000000 6.541069 9.832649 1.023608 5.583408 4.558813 3.255361 4.565659 2.333068 2.003255 4.301175 3.705562 2.088229 6.259704 6.007713 2.559858 3.381969 7.657139 5.907342 6.887556 3.960897 4.532447 8.580809 7.060294 4.746904 8.303768 6.369996 6.382667 0.000000 9.827013 6.541798 5.581507 1.023723 4.573161 3.252281 2.325294 4.556996 4.299744 2.001805 3.692141 6.255335 2.088773 4.579837 7.648801 5.907425 2.558932 3.383507 6.097082 8.572401 7.058922 3.960696 4.533911 8.298353 4.747607 4.203540 4.228950 6.301119 0.000000 10.705358 11.432229 4.654764 5.534422 1.021025 4.648546 3.255589 2.452711 3.809895 4.341799 2.033614 6.066578 6.868776 2.171300 6.890363 6.899174 7.931791 7.394363 2.576020 8.280383 8.286836 9.260604 8.803536 8.881408 9.629616 2.899560 2.886993 4.347871 5.538246 0.000000 4.963899 10.309016 2.633766 7.279213 6.871449 4.903016 6.713853 4.638133 3.998939 6.174701 5.991592 2.188150 7.605953 8.320510 1.096809 3.448766 9.002736 6.855069 9.164151 2.166457 3.917653 9.660395 7.694563 3.418260 9.061952 8.621495 8.709483 2.333772 8.140411 6.605466 0.000000 4.978272 6.377930 2.753740 3.947603 6.233694 2.306724 4.675501 4.219615 2.881333 3.481905 4.898136 2.174852 3.785442 7.299349 3.439264 1.090287 5.025661 2.987740 8.652826 3.928581 2.177659 5.549319 3.795179 3.429171 5.019049 7.402869 7.236829 3.746370 4.935223 6.612615 4.348860 0.000000 10.320527 4.963798 7.289202 2.633891 6.885847 4.908756 4.631573 6.711711 6.183345 4.000251 5.981335 7.615733 2.188377 6.784210 9.007082 6.872976 1.096837 3.449060 8.259349 9.665921 7.712037 2.166476 3.917885 9.073044 3.418330 6.356904 6.288251 8.151020 2.331243 7.851973 9.692010 5.814662 0.000000 6.350532 4.978400 3.939296 2.752863 6.243997 2.300017 4.225660 4.673303 3.481633 2.878164 4.900537 3.766876 2.174474 7.033147 4.999729 2.972617 3.439253 1.090272 8.502936 5.520154 3.774488 3.928624 2.177985 4.992084 3.429304 6.808291 7.013067 4.928906 3.747809 6.850233 5.788453 2.203078 4.348805 0.000000 13.183502 12.954726 7.133519 6.968336 2.749985 6.763745 4.775171 4.891460 6.177211 6.089576 4.058024 8.540824 8.358410 2.195775 9.365160 9.317129 9.175554 9.123196 1.105660 10.760717 10.718481 10.554205 10.508696 11.358722 11.143209 2.552006 3.113090 6.845196 6.633667 2.612306 9.031059 8.935793 8.855526 8.748455 0.000000 13.115595 13.054595 7.131389 6.998697 2.750967 6.777767 4.791524 4.896395 6.181732 6.111403 4.067052 8.517085 8.412129 2.196109 9.391003 9.223151 9.182936 9.243791 1.105779 10.763594 10.617425 10.585167 10.637649 11.303707 11.229781 3.113748 2.551521 6.856383 6.649581 2.597877 9.115309 8.796283 8.805377 8.909956 1.794489 0.000000 14.032488 12.942529 8.066252 6.973894 3.424361 7.277708 4.979360 5.760376 6.943380 6.352403 4.648151 9.435904 8.369768 2.178390 10.419458 10.014553 8.951085 9.356303 1.103409 11.781111 11.424216 10.351383 10.703817 12.221769 11.137859 2.521739 2.520552 7.931816 6.418771 3.660507 10.221510 9.468936 8.434653 9.172059 1.784640 1.784384 0.000000 2.929261 10.227842 4.598869 8.658796 9.167651 6.443966 8.631353 6.853989 5.926921 7.809275 8.144390 3.455350 8.607756 10.581302 2.178103 3.931904 9.895070 7.554180 11.536845 1.093549 3.444478 10.236003 7.990775 2.178671 9.354012 10.830123 10.865398 4.653969 9.626709 9.000411 2.498139 5.022124 10.748394 6.565513 11.460566 11.493460 12.570328 0.000000 2.931095 6.240123 4.670531 6.134623 8.707868 4.779436 7.168392 6.583906 5.242494 5.920097 7.384365 3.444447 5.531941 9.807398 3.914899 2.174378 6.493071 4.357613 11.144185 3.443542 1.094074 6.500482 4.359738 2.175860 5.526081 9.895365 9.734584 5.502222 7.131008 9.013489 5.011678 2.510494 7.448123 3.799232 11.393883 11.252007 11.975944 4.345462 0.000000 10.240746 2.929133 8.669392 4.598732 9.181861 6.449796 6.849900 8.630551 7.819192 5.927346 8.136852 8.618289 3.455120 9.213952 9.898201 7.575453 2.178055 3.931969 10.709970 10.240375 8.012198 1.093555 3.444548 9.366225 2.178704 8.756240 8.760037 9.637149 4.653396 10.104301 10.745935 6.596915 2.498153 5.022172 11.252780 11.255287 10.913287 11.288679 7.449490 0.000000 6.215133 2.930883 6.133198 4.670199 8.719325 4.778867 6.588591 7.168625 5.924726 5.240742 7.386478 5.523113 3.444159 9.407017 6.472631 4.357037 3.915060 2.174333 10.907979 6.475159 4.351281 3.443591 1.094033 5.505054 2.175811 9.097866 9.300929 7.129401 5.504093 9.356143 7.424930 3.814650 5.011867 2.511050 11.178793 11.345934 11.501587 7.418974 3.793285 4.345462 0.000000 C17H16Cl2N6 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 0 359.12809999999973 AuxInfo=1/0/N:19,14,20,21,22,23,15,16,17,18,24,25,12,13,11,9,10,1,2,5,3,4,8,7,6/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,25.2/rA:41ClClNNNN2N2N2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s3s6s8;s4s6s7;s5s7s8;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18;s1s20s21;s2s22s23;s14;s14;s3;s4;s5;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1515647 0.1155241 0.0660406 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= 91522 LenC2= 14246 LenP2D= 43291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.17D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 272 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1904.22280494615 -1904.30125036461 -0.078445418456 -1904.59857231940 -0.297321954792 -1904.59743742167 0.001134897726 -1904.62167712685 -0.024239705178 -1904.62319095452 -0.001513827673 -1904.62328154233 -0.000090587801 -1904.62329433089 -0.000012788565 -1904.62334152483 -0.000047193944 -1904.62334022161 0.000001303220 -1904.62334216513 -0.000001943519 -1904.62334215098 0.000000014152 -1904.62334222967 -0.000000078689 -1904.62334223312 -0.000000003453 -1904.62334223322 -0.000000000096 -1904.62334223326 -0.000000000045 -1904.62334223 16 1.897321493294e+03 -8.911072027767e+03 2.892027502903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073080. IVT= 289704 IEndB= 289704 NGot= 4160749568 MDV= 3168041789 LenX= 3168041789 LenY= 3167952544 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= 44551 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005795765. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 9.64D+02 1.84D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.03D+02 2.37D+00. 123 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.33D+00 1.81D-01. 123 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.68D-03 4.60D-03. 99 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.36D-07 5.43D-05. 22 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 6.95D-11 6.62D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.22D-14 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 615 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.950 11.090 318.748 -3.396 21.370 110.047 747.077 30.347 566.770 -9.322 61.947 179.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3333.600S Mon May 8 13:23:06 2017 -100.69932 -100.69895 -14.04919 -14.04824 -14.03185 -14.00305 -13.99999 -13.99988 -10.01999 -10.01957 -10.01327 -9.96691 -9.96645 -9.96406 -9.96358 -9.94404 -9.92472 -9.92425 -9.92362 -9.92300 -9.92138 -9.92105 -9.91270 -9.91245 -9.90660 -9.17833 -9.17796 -7.00406 -7.00369 -6.99034 -6.99008 -6.98996 -6.98971 -0.96167 -0.90663 -0.89695 -0.85593 -0.81915 -0.80898 -0.80480 -0.80012 -0.75715 -0.75429 -0.70306 -0.69411 -0.69369 -0.67861 -0.67608 -0.62070 -0.60840 -0.58560 -0.57863 -0.56914 -0.55444 -0.55216 -0.52187 -0.51641 -0.49508 -0.48139 -0.45720 -0.45285 -0.43607 -0.43515 -0.43388 -0.42136 -0.41772 -0.41695 -0.40727 -0.40251 -0.39951 -0.39354 -0.38654 -0.37874 -0.36421 -0.35495 -0.34728 -0.34614 -0.34269 -0.34162 -0.34113 -0.32898 -0.32109 -0.31857 -0.31276 -0.29828 -0.29238 -0.26592 -0.26542 -0.25565 -0.24693 -0.24157 -0.24045 -0.22397 -0.22074 -0.21125 -0.19470 -0.19148 -0.06843 -0.05706 -0.05175 -0.05035 -0.02202 -0.01695 -0.01165 -0.01119 0.05562 0.06402 0.06560 0.07455 0.07897 0.08653 0.09364 0.09396 0.09900 0.10145 0.11212 0.12401 0.13749 0.14194 0.14454 0.14805 0.15061 0.15333 0.15612 0.15802 0.15983 0.17860 0.17998 0.18726 0.18941 0.19827 0.21034 0.21336 0.21984 0.22289 0.22700 0.23636 0.24095 0.25541 0.25812 0.26088 0.26355 0.26974 0.26996 0.27685 0.28402 0.29087 0.29244 0.29294 0.29876 0.30832 0.31008 0.32024 0.32362 0.32824 0.32883 0.33477 0.34104 0.34182 0.34567 0.35625 0.35687 0.36490 0.36789 0.37163 0.37491 0.37732 0.38469 0.39180 0.39264 0.39640 0.40562 0.40644 0.41304 0.41798 0.42144 0.42435 0.42848 0.43075 0.43440 0.44113 0.45115 0.45682 0.46399 0.48680 0.49938 0.50965 0.51079 0.52706 0.53304 0.53781 0.54168 0.55527 0.56069 0.58406 0.59765 0.60354 0.60914 0.61668 0.62123 0.62407 0.62833 0.63336 0.64595 0.64636 0.66637 0.68647 0.69055 0.69552 0.69647 0.71646 0.72527 0.73543 0.74339 0.75229 0.76433 0.78133 0.78550 0.80609 0.81409 0.81938 0.84514 0.85372 0.86393 0.87271 0.88203 0.88688 0.90035 0.92579 0.92932 0.93645 0.94390 0.97578 0.98401 0.99354 0.99650 1.02527 1.03487 1.03694 1.04896 1.05410 1.07544 1.08235 1.08783 1.09227 1.11054 1.11358 1.13139 1.17723 1.17934 1.19346 1.25352 1.26935 1.28075 1.29041 1.30882 1.34887 1.37440 1.40003 1.40769 1.45987 1.46299 1.48405 1.52494 1.52904 5.87851 5.87896 5.90967 5.91000 5.91328 5.91431 8.80634 8.81811 22.26012 22.28702 22.42571 22.45075 22.45420 22.51763 22.52044 22.52133 22.56174 22.56978 22.61180 22.61511 22.63036 22.68200 22.68361 22.76703 22.77004 31.46651 31.48087 31.48869 31.52362 31.55589 31.57082 217.70777 217.72013 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 Cl Cl N N N N N N C 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 H -0.064470 -0.063989 -0.425702 -0.422257 -0.335472 -0.159310 -0.152754 -0.163576 0.068535 0.074115 0.048223 0.468827 0.469162 -0.305019 -0.441970 -0.303962 -0.441370 -0.303602 -0.716388 -0.190049 -0.209604 -0.190145 -0.209328 -0.125487 -0.125354 0.233352 0.231627 0.330316 0.330515 0.328109 0.232985 0.300261 0.232649 0.302142 0.223540 0.222436 0.231661 0.254740 0.255758 0.254783 0.256073 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 25 Cl Cl N N N N N N C C C C C C C C C C C C C C C C C -0.064470 -0.063989 -0.095386 -0.091741 -0.007363 -0.159310 -0.152754 -0.163576 0.068535 0.074115 0.048223 0.468827 0.469162 0.159961 -0.208985 -0.003702 -0.208721 -0.001461 -0.038752 0.064691 0.046154 0.064637 0.046746 -0.125487 -0.125354 0.00000 -2.83890680e+00 -4.22022566e-01 -2.62546434e-03 4.22950327e+02 1.10902108e+01 3.18747665e+02 -3.39595777e+00 2.13698539e+01 1.10047268e+02 -6.1540 -3.2426 -2.5464 0.0005 0.0013 0.0018 9.7121 22.3229 26.0065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4091 22.3111 25.9668 28.1884 37.1838 67.4414 74.8732 89.4700 100.2995 119.3744 137.8246 176.2382 192.8805 206.5294 214.8628 220.2383 232.1268 257.4786 267.9089 306.2937 323.8625 333.1824 339.3901 360.1412 406.0509 410.0695 415.5582 442.2665 496.6514 501.3605 504.5171 523.3853 609.0708 617.6577 630.2159 644.3416 644.7777 650.2971 666.5799 698.9851 701.6006 710.1778 714.8624 718.6691 748.4102 789.3230 796.3006 811.5747 814.2295 827.2817 830.6517 845.6227 851.0947 897.9281 917.0080 937.2120 938.0950 961.0142 982.2213 992.7961 998.6853 1026.6435 1048.3346 1072.2796 1073.9495 1086.1006 1112.6233 1114.3884 1145.5486 1165.4540 1179.6929 1184.5602 1228.3657 1244.7701 1250.3213 1260.4395 1290.7924 1294.8190 1302.6263 1346.2775 1350.2511 1376.4432 1393.0819 1398.1917 1404.5411 1413.7307 1431.1616 1464.5586 1475.4590 1478.3125 1480.6041 1484.3740 1494.8004 1499.2846 1536.0808 1546.9932 1583.9546 1593.3560 1605.2748 1607.6690 1614.4762 2984.6402 2988.5810 3030.0617 3079.7905 3095.3231 3125.5399 3125.7794 3161.7724 3162.2035 3171.7240 3172.4896 3200.0064 3200.9661 3525.1854 3527.3527 3566.9432 2.4529 11.5259 4.0219 6.0881 4.7975 5.1643 4.3452 4.0553 5.2072 7.7227 5.5260 8.6630 5.7055 7.9440 4.7525 5.2233 6.9220 4.0067 1.6668 5.2749 5.1118 5.1212 4.7710 5.1697 7.8404 3.0036 3.0911 8.8581 5.1879 2.9382 2.8279 1.1292 6.8998 7.2874 6.3659 6.4901 1.7758 1.6175 5.7192 3.6458 3.7360 3.4355 4.1592 4.2248 6.4734 6.7409 1.1503 1.3523 1.4730 4.1625 1.5371 1.3657 4.7777 6.3158 2.4122 1.3551 1.3546 1.3356 1.6014 4.2132 2.5484 4.4008 4.2694 2.5871 2.6075 2.7509 1.3782 1.4046 1.5213 3.1530 1.1105 1.1132 3.4429 2.1570 3.2798 1.1026 1.6120 1.3856 1.7689 1.9652 2.9214 3.7155 5.7438 1.2695 4.1001 2.6960 2.5306 3.9663 2.3574 1.0402 1.1664 3.2598 2.5898 1.1034 2.6831 3.2201 7.2514 4.9317 4.9920 6.5136 5.7672 1.0381 1.0579 1.1037 1.1013 1.0984 1.0901 1.0901 1.0915 1.0915 1.0953 1.0953 1.0945 1.0942 1.0751 1.0751 1.0772 0.0001 0.0034 0.0016 0.0029 0.0039 0.0138 0.0144 0.0191 0.0309 0.0648 0.0618 0.1585 0.1251 0.1996 0.1293 0.1493 0.2198 0.1565 0.0705 0.2916 0.3159 0.3350 0.3238 0.3951 0.7616 0.2976 0.3145 1.0208 0.7540 0.4351 0.4241 0.1822 1.5081 1.6380 1.4897 1.5876 0.4350 0.4030 1.4972 1.0495 1.0835 1.0209 1.2523 1.2856 2.1363 2.4744 0.4297 0.5248 0.5754 1.6785 0.6249 0.5754 2.0390 3.0003 1.1951 0.7013 0.7024 0.7268 0.9102 2.4467 1.4975 2.7329 2.7645 1.7526 1.7719 1.9119 1.0052 1.0277 1.1762 2.5232 0.9105 0.9203 3.0608 1.9692 3.0209 1.0321 1.5825 1.3687 1.7684 2.0986 3.1381 4.1475 6.5676 1.4623 4.7655 3.1747 3.0538 5.0125 3.0236 1.3394 1.5065 4.2318 3.4094 1.4613 3.7301 4.5404 10.7191 7.3768 7.5792 9.9189 8.8569 5.4483 5.5672 5.9705 6.1544 6.2002 6.2744 6.2753 6.4287 6.4304 6.4922 6.4948 6.6035 6.6054 7.8716 7.8811 8.0749 0.0605 0.0029 0.3123 0.0417 0.4223 0.3326 0.4377 2.0924 0.3472 1.5241 0.1178 1.5614 2.2889 1.9163 1.3140 0.5700 0.4902 1.9878 0.5476 2.6412 0.6428 0.1336 0.2015 1.0274 4.9582 0.2341 0.0058 46.6925 20.5221 66.8858 0.0648 90.9775 9.4164 1.3365 6.4100 5.1408 5.5253 108.3356 10.5336 1.3614 3.9020 1.7820 3.5766 21.0989 7.7735 36.0658 1.0702 60.1402 2.4991 8.4533 138.8414 1.3277 19.9958 1.1524 0.8556 2.1647 0.1227 2.2274 14.1224 11.7983 32.6383 0.6108 1.2273 21.6371 66.9543 5.8976 3.7932 4.4952 2.0481 24.3254 0.2365 16.6418 11.8373 42.3823 22.1004 0.3058 8.7965 1.0521 13.9244 81.3748 3.5153 25.6644 46.5086 41.4713 58.0263 133.3371 530.2533 289.4617 557.9007 13.4576 129.6043 985.5536 716.3861 69.5584 6.5676 1749.0724 107.8694 21.3019 8.3581 0.6626 53.9157 37.7922 27.1775 12.0136 50.6385 31.2824 9.5522 14.6480 2.6633 1.9842 4.2535 3.9587 9.5006 4.6293 43.1273 34.6966 87.2380 17 17 7 7 7 7 7 7 6 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 1 0.00 0.00 -0.03 -0.01 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.08 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.03 -0.30 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.17 0.16 0.25 -0.16 -0.19 0.22 0.00 0.00 0.03 0.00 0.00 0.06 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