Gaussian 09 GINC-KIMIK2030 CBGUSER 000231676 EM64L-G09RevD.01 21-Dec-2017 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 262.20139999999986 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,7,6,11,10,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,21.1/rA:42O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s1s4s5;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s6;s6;s2;s7;s7;s3;s8;s8;s12;s13;s14;s15;s4;s4;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2928.inp" -scrdir="/scratch/" chk=000231676.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 000231676 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 9 5 7 25 6 8 28 9 35 36 6 9 22 23 24 10 26 27 11 29 30 12 13 14 15 16 31 17 32 18 33 19 34 20 37 20 38 21 39 21 40 41 42 1.2185 1.4953 1.4987 1.0294 1.4946 1.4989 1.0282 1.3969 1.0095 1.0146 1.5536 1.5428 1.1243 1.1135 1.1125 1.5072 1.111 1.1251 1.5095 1.1166 1.1132 1.4022 1.4037 1.4021 1.4031 1.3982 1.0879 1.3965 1.091 1.3981 1.0882 1.397 1.0894 1.398 1.0884 1.3992 1.0886 1.3982 1.089 1.3989 1.089 1.0877 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 9 9 35 2 2 2 6 6 9 3 3 3 5 5 23 2 2 2 10 10 26 3 3 3 11 11 29 1 1 4 7 7 12 8 8 14 10 10 16 10 10 17 11 11 18 11 11 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 25 25 8 28 28 35 36 36 6 9 22 9 22 22 5 23 24 23 24 24 10 26 27 26 27 27 11 29 30 29 30 30 4 5 5 12 13 13 14 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 37 37 20 38 38 21 39 39 21 40 40 17 41 41 19 42 42 113.9268 108.408 109.1293 111.8064 109.7315 109.4877 118.4585 121.5683 115.8664 105.9264 111.6024 112.2132 109.8538 110.2486 107.0236 108.826 110.0277 113.0098 109.3129 110.2362 105.349 109.9523 113.1781 106.6244 111.3612 110.0029 105.4978 109.9812 107.4 112.9399 109.626 110.7414 105.9869 119.1863 126.1171 114.534 120.3589 119.9612 119.6764 120.1665 120.0859 119.7454 120.0111 120.2706 119.7172 120.0924 119.4368 120.4709 119.9787 120.357 119.664 120.0509 119.7173 120.2311 120.2186 119.8107 119.9707 120.1538 119.8773 119.9686 120.212 119.8167 119.9712 120.1512 119.8871 119.9616 119.8472 120.0951 120.0574 119.8612 120.0818 120.057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 7 7 7 25 25 25 5 5 5 25 25 25 8 8 8 28 28 28 6 6 6 28 28 28 35 35 36 36 2 2 2 9 9 9 22 22 22 2 2 6 6 22 22 2 2 26 26 27 27 3 3 29 29 30 30 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 31 31 10 10 32 32 11 11 33 33 11 11 34 34 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 9 22 6 9 22 10 26 27 10 26 27 5 23 24 5 23 24 11 29 30 11 29 30 1 5 1 5 3 23 24 3 23 24 3 23 24 1 4 1 4 1 4 12 13 12 13 12 13 14 15 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 19 34 19 34 20 37 20 37 20 38 20 38 21 39 21 39 21 40 21 40 17 41 17 41 16 41 16 41 19 42 19 42 18 42 18 42 170.2405 50.7122 -69.4088 -68.0568 172.4149 52.2939 158.4015 33.1646 -82.3776 37.0988 -88.1381 156.3196 165.3746 45.6265 -71.818 -72.9415 167.3105 49.866 162.8051 -77.9546 38.5357 40.9808 160.2212 -83.2886 10.4233 -173.9289 166.6952 -17.657 156.7451 -83.0637 32.2848 -82.5849 37.6062 152.9548 35.1235 155.3146 -89.3368 -2.9724 -178.2681 -120.1508 64.5535 120.1541 -55.1416 -122.603 58.0816 3.6674 -175.6481 120.2641 -59.0514 -121.9899 58.548 120.1395 -59.3226 3.5426 -175.9195 -179.2069 0.4097 0.1105 179.7271 179.4108 -0.6076 0.0906 -179.9278 -179.2432 0.5971 0.2207 -179.9389 179.4212 -0.8927 -0.0432 179.6429 -0.2289 179.7152 -179.8477 0.0964 -0.1742 -179.9505 179.8443 0.0681 -0.2223 179.8063 179.9362 -0.0352 -0.1337 179.9469 -179.8182 0.2624 0.1455 179.9887 -179.7985 0.0446 0.0563 -179.7869 179.8324 -0.0108 0.0453 -179.9778 -179.9833 -0.0064 0.133 -179.8439 -179.9477 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11419 LenP2D= 35513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.01D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00243 0.00377 0.00406 0.00448 0.00639 0.00732 0.00805 0.01482 0.01484 0.01661 0.01843 0.02053 0.02062 0.02082 0.02085 0.02091 0.02092 0.02102 0.02104 0.02107 0.02108 0.02112 0.02113 0.02113 0.02114 0.02118 0.02119 0.02122 0.03132 0.04147 0.04360 0.04902 0.04975 0.05406 0.06016 0.06130 0.06368 0.06426 0.07279 0.09260 0.09553 0.09764 0.11393 0.12025 0.13094 0.13163 0.13465 0.15614 0.15867 0.15982 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16336 0.20271 0.20828 0.21918 0.21975 0.21998 0.22001 0.22011 0.22339 0.23410 0.23456 0.23917 0.24077 0.24591 0.24933 0.25047 0.26451 0.27620 0.30132 0.30845 0.31247 0.31438 0.31876 0.32162 0.32196 0.32273 0.32325 0.32386 0.32526 0.32732 0.34384 0.34691 0.34851 0.34918 0.34935 0.34961 0.34989 0.35000 0.35030 0.35052 0.35110 0.35884 0.41626 0.41639 0.41655 0.41731 0.42274 0.43032 0.43176 0.45267 0.45356 0.45535 0.45757 0.45798 0.45890 0.46015 0.46069 0.47285 0.49320 0.56818 0.88022 RFO step: Lambda=-1.63621330D-08. 1 2 0.00050951 0.00000041 0.00000010 0.00000003 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 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.39533 2.77828 2.80744 1.94520 2.81103 2.81865 1.94983 2.60516 1.92736 1.96985 2.93968 2.95561 2.12880 2.08900 2.11009 2.87503 2.11453 2.08721 2.87612 2.09416 2.10664 2.67749 2.68290 2.67688 2.68203 2.67342 2.07399 2.66780 2.06958 2.67343 2.07335 2.66745 2.07193 2.67099 2.07156 2.67583 2.07179 2.67021 2.07055 2.67511 2.07071 2.07134 2.07054 2.03819 1.94182 1.93626 1.98755 1.94150 1.92819 2.06603 2.05539 2.15815 1.88927 1.94900 1.95837 1.95282 1.87356 1.84007 1.95332 1.88976 1.95023 1.90629 1.89330 1.86870 1.93536 1.95900 1.85948 1.91015 1.92332 1.87499 1.94285 1.86593 1.95146 1.92792 1.91160 1.86203 2.15215 2.15642 1.97400 2.11167 2.09706 2.07423 2.10619 2.10305 2.07395 2.10754 2.08531 2.09033 2.10327 2.06731 2.11261 2.10676 2.08580 2.09062 2.10550 2.08280 2.09489 2.09513 2.09279 2.09526 2.09960 2.09147 2.09210 2.09497 2.09272 2.09550 2.09662 2.09292 2.09364 2.08658 2.09797 2.09863 2.08858 2.09756 2.09705 -2.91537 1.21058 -0.85110 -0.66830 -2.82554 1.39598 -3.11305 1.02771 -1.01999 0.92040 -1.22203 3.01346 3.00837 0.90633 -1.14750 -1.08219 3.09896 1.04513 3.09910 -1.07712 0.95476 0.89945 3.00642 -1.24489 0.00001 3.10523 3.05376 -0.12421 2.89857 -1.29223 0.73892 -1.22968 0.86270 2.89385 0.78103 2.87341 -1.37862 -0.30622 2.87185 -2.42709 0.75098 1.82500 -1.28012 -2.32173 0.84238 -0.15126 3.01285 1.90693 -1.21215 -2.11175 1.03232 2.10129 -1.03783 0.05531 -3.08381 -3.11178 0.02662 0.00759 -3.13719 3.11542 -0.02680 -0.00414 3.13683 -3.13936 0.00072 -0.00019 3.13988 -3.14157 0.00134 0.00245 -3.13783 -0.00609 3.13908 3.13870 0.00069 -0.00081 -3.13670 3.14143 0.00553 -0.00199 3.14043 3.14112 0.00036 -0.00252 -3.13941 3.13774 0.00086 0.00103 -3.14004 3.13903 -0.00204 0.00239 -3.13973 3.13828 -0.00384 0.00193 -3.14130 -3.14050 -0.00054 0.00031 -3.13965 3.13720 -0.00276 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00005 0.00007 0.00011 0.00000 0.00004 -0.00006 -0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00004 0.00000 0.00002 -0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00018 -0.00013 -0.00007 -0.00009 -0.00008 -0.00001 0.00002 0.00000 -0.00006 0.00013 0.00006 -0.00001 0.00001 0.00001 0.00007 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00020 0.00021 0.00021 0.00009 -0.00001 0.00008 0.00002 0.00000 -0.00008 0.00009 0.00010 0.00014 -0.00025 -0.00003 -0.00006 -0.00009 0.00007 0.00005 0.00001 -0.00002 -0.00002 0.00007 0.00005 -0.00001 -0.00005 -0.00016 0.00010 0.00004 0.00001 0.00004 -0.00001 -0.00004 -0.00004 -0.00001 0.00013 -0.00011 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00074 -0.00054 -0.00063 -0.00004 0.00015 0.00007 0.00080 0.00077 0.00063 0.00010 0.00008 -0.00006 0.00004 0.00003 -0.00002 0.00020 0.00020 0.00015 0.00004 0.00005 0.00003 -0.00008 -0.00007 -0.00009 0.00007 0.00020 -0.00064 -0.00051 -0.00057 -0.00053 -0.00056 -0.00055 -0.00052 -0.00054 -0.00077 -0.00074 -0.00076 0.00107 0.00094 0.00106 0.00093 0.00126 0.00113 -0.00011 -0.00006 -0.00003 0.00001 -0.00004 0.00001 0.00009 0.00008 0.00007 0.00006 0.00014 0.00013 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00001 0.00003 0.00001 0.00003 0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 2.39527 2.77809 2.80731 1.94513 2.81095 2.81858 1.94982 2.60518 1.92736 1.96979 2.93982 2.95567 2.12879 2.08900 2.11010 2.87510 2.11449 2.08722 2.87613 2.09417 2.10665 2.67748 2.68288 2.67687 2.68202 2.67341 2.07399 2.66779 2.06958 2.67343 2.07335 2.66744 2.07193 2.67098 2.07155 2.67582 2.07179 2.67019 2.07055 2.67510 2.07070 2.07134 2.07054 2.03840 1.94203 1.93648 1.98763 1.94149 1.92827 2.06606 2.05538 2.15808 1.88937 1.94910 1.95852 1.95257 1.87354 1.84001 1.95324 1.88983 1.95028 1.90629 1.89328 1.86869 1.93543 1.95905 1.85947 1.91010 1.92316 1.87509 1.94289 1.86594 1.95150 1.92790 1.91156 1.86199 2.15214 2.15655 1.97389 2.11166 2.09707 2.07425 2.10616 2.10308 2.07394 2.10753 2.08533 2.09032 2.10326 2.06726 2.11266 2.10677 2.08580 2.09062 2.10550 2.08280 2.09488 2.09513 2.09280 2.09525 2.09960 2.09147 2.09211 2.09496 2.09271 2.09551 2.09662 2.09292 2.09364 2.08658 2.09796 2.09864 2.08858 2.09756 2.09704 -2.91611 1.21003 -0.85172 -0.66834 -2.82538 1.39604 -3.11226 1.02848 -1.01936 0.92050 -1.22195 3.01340 3.00841 0.90637 -1.14751 -1.08199 3.09916 1.04528 3.09915 -1.07706 0.95479 0.89938 3.00635 -1.24498 0.00008 3.10544 3.05312 -0.12471 2.89801 -1.29276 0.73836 -1.23023 0.86219 2.89331 0.78026 2.87268 -1.37939 -0.30515 2.87279 -2.42603 0.75191 1.82626 -1.27899 -2.32184 0.84231 -0.15129 3.01286 1.90690 -1.21214 -2.11166 1.03240 2.10136 -1.03778 0.05546 -3.08368 -3.11176 0.02666 0.00757 -3.13720 3.11538 -0.02685 -0.00413 3.13681 -3.13936 0.00071 -0.00018 3.13988 -3.14157 0.00135 0.00244 -3.13783 -0.00606 3.13913 3.13871 0.00072 -0.00080 -3.13667 3.14146 0.00559 -0.00199 3.14043 3.14113 0.00037 -0.00252 -3.13940 3.13775 0.00086 0.00102 -3.14004 3.13901 -0.00205 0.00238 -3.13975 3.13825 -0.00388 0.00193 -3.14131 -3.14050 -0.00055 0.00031 -3.13964 3.13719 -0.00276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.002618 0.000509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.810297e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 9 5 7 25 6 8 28 9 35 36 6 9 22 23 24 10 26 27 11 29 30 12 13 14 15 16 31 17 32 18 33 19 34 20 37 20 38 21 39 21 40 41 42 1.2676 1.4702 1.4856 1.0294 1.4875 1.4916 1.0318 1.3786 1.0199 1.0424 1.5556 1.564 1.1265 1.1054 1.1166 1.5214 1.119 1.1045 1.522 1.1082 1.1148 1.4169 1.4197 1.4165 1.4193 1.4147 1.0975 1.4117 1.0952 1.4147 1.0972 1.4116 1.0964 1.4134 1.0962 1.416 1.0963 1.413 1.0957 1.4156 1.0958 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 9 9 35 2 2 2 6 6 9 3 3 3 5 5 23 2 2 2 10 10 26 3 3 3 11 11 29 1 1 4 7 7 12 8 8 14 10 10 16 10 10 17 11 11 18 11 11 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 25 25 8 28 28 35 36 36 6 9 22 9 22 22 5 23 24 23 24 24 10 26 27 26 27 27 11 29 30 29 30 30 4 5 5 12 13 13 14 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 37 37 20 38 38 21 39 39 21 40 40 17 41 41 19 42 42 116.7798 111.2579 110.9397 113.8781 111.2398 110.4774 118.375 117.7649 123.6532 108.2475 111.6697 112.2066 111.8886 107.3472 105.4283 111.9172 108.2753 111.7402 109.2221 108.4783 107.0688 110.8878 112.2426 106.5405 109.4436 110.1982 107.429 111.3173 106.9099 111.8104 110.4615 109.5266 106.6867 123.3094 123.5537 113.102 120.99 120.153 118.8447 120.6757 120.4958 118.8283 120.7533 119.4793 119.7672 120.5082 118.448 121.0437 120.7086 119.5075 119.7839 120.6361 119.3357 120.0281 120.0421 119.9079 120.0497 120.298 119.8325 119.8686 120.0327 119.9038 120.0635 120.1272 119.9153 119.9569 119.5522 120.2051 120.2427 119.6668 120.1813 120.1519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 7 7 7 25 25 25 5 5 5 25 25 25 8 8 8 28 28 28 6 6 6 28 28 28 35 35 36 36 2 2 2 9 9 9 22 22 22 2 2 6 6 22 22 2 2 26 26 27 27 3 3 29 29 30 30 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 31 31 10 10 32 32 11 11 33 33 11 11 34 34 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 6 9 22 6 9 22 10 26 27 10 26 27 5 23 24 5 23 24 11 29 30 11 29 30 1 5 1 5 3 23 24 3 23 24 3 23 24 1 4 1 4 1 4 12 13 12 13 12 13 14 15 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 19 34 19 34 20 37 20 37 20 38 20 38 21 39 21 39 21 40 21 40 17 41 17 41 16 41 16 41 19 42 19 42 18 42 18 -167.0386 69.361 -48.7643 -38.2908 -161.8912 79.9835 -178.3647 58.8832 -58.4412 52.735 -70.0172 172.6585 172.3669 51.9291 -65.7466 -62.0048 177.5574 59.8817 177.5656 -61.7143 54.7035 51.5349 172.255 -71.3272 0.0006 177.9167 174.9674 -7.1165 166.0761 -74.0392 42.337 -70.4554 49.4293 165.8055 44.7498 164.6345 -78.9893 -17.5451 164.5446 -139.0618 43.0279 104.565 -73.3453 -133.0253 48.2646 -8.6663 172.6235 109.2592 -69.451 -120.9942 59.1473 120.395 -59.4635 3.1691 -176.6894 -178.2916 1.5254 0.4351 -179.7478 178.5003 -1.5355 -0.2374 179.7269 -179.8719 0.0412 -0.0111 179.9021 -179.9986 0.0768 0.1403 -179.7842 -0.3491 179.8563 179.8344 0.0398 -0.0462 -179.7197 179.9905 0.317 -0.1141 179.9334 179.973 0.0205 -0.1446 -179.875 179.7794 0.049 0.059 -179.9111 179.8533 -0.1168 0.1369 -179.8931 179.8102 -0.2198 0.1104 -179.9833 -179.9371 -0.0309 0.0178 -179.8885 179.7481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,7,6,11,10,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,21.1/rA:42O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s1s4s5;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s6;s6;s2;s7;s7;s3;s8;s8;s12;s13;s14;s15;s4;s4;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841350 0.000000 4.349735 3.713531 0.000000 2.257457 3.771742 3.015867 0.000000 2.466012 1.495296 2.479109 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13242 0.85927 0.96906 0.83926 1.15484 1.22018 1.04466 0.29673 0.34874 0.36161 1.15948 0.83079 0.83959 0.82521 0.88155 0.94018 1.18631 0.11057 0.13947 0.44619 1.15947 0.83088 0.84065 0.78592 0.89690 1.14445 0.97215 0.11908 0.37422 0.20928 1.15917 0.83120 0.82960 0.73853 0.99023 0.98978 1.15658 0.21487 0.19136 0.52193 1.17437 0.81402 0.73213 0.58208 0.82104 0.86946 0.90058 0.01504 0.11294 0.13520 1.17437 0.81414 0.73263 0.65552 0.79405 0.93640 0.88476 0.05727 0.27841 0.12577 1.17428 0.81415 0.72650 0.70939 0.81293 0.92343 0.91294 0.04469 0.15263 0.21280 1.17430 0.81417 0.72870 0.69165 0.83160 0.94709 0.86425 0.05822 0.25590 0.12822 1.17456 0.81404 0.79543 0.23244 0.83606 0.91339 0.73546 0.02010 0.11788 0.15072 1.17438 0.81392 0.75555 0.40169 0.86473 0.80816 0.92513 -0.01416 0.07560 -0.22478 1.17437 0.81396 0.75636 0.38265 0.86795 0.88483 0.84777 -0.02580 -0.12317 -0.01563 1.17437 0.81402 0.75247 0.53915 0.87098 0.82141 0.93562 0.15238 0.19924 0.20821 1.17436 0.81401 0.75281 0.53711 0.86858 0.82292 0.93718 0.13230 0.17752 0.16018 1.17437 0.81402 0.75294 0.54201 0.87967 0.88715 0.86019 0.14572 0.16720 0.23789 1.17436 0.81403 0.75346 0.52737 0.87906 0.89855 0.85157 0.12079 0.22001 0.12454 1.17439 0.81411 0.75577 0.50441 0.86770 0.81808 0.93524 0.11534 0.17209 0.06942 1.17439 0.81412 0.75554 0.50591 0.86537 0.81729 0.93875 0.08109 0.15966 0.11965 1.17439 0.81412 0.75673 0.50538 0.87587 0.89839 0.84605 0.09365 0.16538 0.09016 1.17439 0.81412 0.75613 0.50761 0.87440 0.88797 0.85848 0.07141 0.08583 0.19846 1.17439 0.81415 0.75518 0.51605 0.87765 0.82659 0.91773 0.18408 0.21036 -0.02773 1.17439 0.81415 0.75613 0.51880 0.88888 0.88049 0.85090 0.17709 0.04721 0.13457 0.50842 0.26688 0.51092 0.24309 0.51353 0.26379 0.50776 0.24063 0.51632 0.29783 0.49776 0.22538 0.50531 0.22877 0.51082 0.26232 0.51493 0.28221 0.52070 0.23820 0.51615 0.21906 0.51992 0.23770 0.51811 0.23594 0.49771 0.19036 0.48487 0.17619 0.52024 0.25283 0.52003 0.25213 0.51921 0.24885 0.51920 0.24883 0.52009 0.24996 0.51908 0.24600 -4.2014 -2.8004 0.8334 5.1175 -120.7468 -125.6970 -119.3940 -9.4805 -0.5779 3.8129 1.1991 -3.7511 2.5519 -9.4805 -0.5779 3.8129 -69.5936 12.4550 -33.1855 -58.2161 -67.9341 26.3175 5.6625 2.0620 -11.3137 -9.7828 -13122.8878 -1587.8009 -664.6983 -118.7887 -261.8775 -74.8424 -5.8531 59.6531 -51.3197 -2385.2696 -2218.3564 -383.0141 28.1118 33.6930 -43.6126 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 0 262.20139999999986 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,7,6,11,10,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,21.1/rA:42O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s1s4s5;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s6;s6;s2;s7;s7;s3;s8;s8;s12;s13;s14;s15;s4;s4;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848252 0.000000 4.407899 3.769042 0.000000 2.329476 3.718264 2.776242 0.000000 2.498891 1.470200 2.521942 2.457393 0.000000 3.687113 2.452280 1.487535 2.867771 1.555613 0.000000 3.008041 1.485632 4.986911 4.471432 2.517301 3.828855 0.000000 5.661124 4.946129 1.491568 3.905429 3.870949 2.496759 6.286639 0.000000 1.267553 2.511153 3.150870 1.378593 1.564042 2.584619 3.145691 4.441605 0.000000 4.160211 2.476587 6.220087 5.839496 3.835565 4.907811 1.521398 7.389655 4.479616 0.000000 6.645212 6.233073 2.488319 4.580179 5.006555 3.836763 7.468029 1.521979 5.404131 8.679412 0.000000 5.387906 3.665282 7.255465 7.028527 4.945948 6.016123 2.557730 8.441212 5.692851 1.416869 9.676797 0.000000 4.417803 2.967484 6.645931 6.191768 4.376479 5.217544 2.549557 7.657166 4.851218 1.419730 9.053389 2.442144 0.000000 7.925551 7.206492 3.595190 5.925144 6.073878 4.854271 8.429484 2.553987 6.666272 9.582022 1.416542 10.470641 10.007718 0.000000 6.571077 6.754990 3.071910 4.297905 5.386443 4.487987 7.881379 2.554045 5.399584 9.204662 1.419271 10.252317 9.597524 2.441260 0.000000 6.541980 4.832193 8.477716 8.288085 6.206282 7.163344 3.859606 9.577751 6.930729 2.461475 10.876882 1.414712 2.825355 11.640988 11.512473 0.000000 5.765582 4.321223 7.956877 7.587066 5.757644 6.501288 3.850028 8.888666 6.253444 2.458383 10.320693 2.820081 1.411740 11.220898 10.928277 2.444798 0.000000 8.960585 8.457218 4.777217 6.829699 7.244311 6.136957 9.611774 3.857124 7.711417 10.830751 2.460651 11.690769 11.316424 1.414720 2.823482 12.901324 12.557781 0.000000 7.782391 8.071345 4.392423 5.471856 6.673456 5.847300 9.129981 3.854103 6.641203 10.493792 2.459389 11.491217 10.950909 2.821740 1.411555 12.781253 12.292803 2.445533 0.000000 6.705323 5.100336 8.790807 8.535108 6.551304 7.376165 4.367964 9.781761 7.172613 2.846846 11.172794 2.449760 2.452554 11.989154 11.823376 1.413427 1.415987 13.306366 13.153048 0.000000 8.899982 8.841961 5.102558 6.640195 7.506096 6.558644 9.929057 4.367297 7.703043 11.247990 2.845319 12.163150 11.747914 2.449292 2.449961 13.432748 13.052872 1.413013 1.415606 13.848087 0.000000 3.073726 2.163892 2.634297 2.789295 1.126511 2.175768 2.757563 4.092296 2.157013 4.188691 4.988216 5.061184 5.018044 5.941697 5.328960 6.414174 6.375749 7.006256 6.489656 6.980242 7.247569 0.000000 3.681815 2.810974 2.113312 2.962168 2.185012 1.105450 4.249537 2.672094 2.736513 5.170213 4.106976 6.409064 5.184631 5.211985 4.690511 7.448089 6.418669 6.512390 6.098984 7.455782 6.890018 3.081776 0.000000 4.517637 2.549767 2.165652 3.960862 2.183538 1.116613 3.921598 2.836961 3.524341 4.778222 4.211368 5.747793 5.104152 4.963283 5.123479 6.810704 6.270892 6.312481 6.435782 7.041369 6.948628 2.623856 1.787026 0.000000 3.860190 1.029354 3.876008 4.466901 2.078086 2.511859 2.087997 4.880585 3.397725 2.651483 6.223005 3.644719 3.100813 7.041960 6.944347 4.701231 4.287120 8.346271 8.260068 4.968787 8.889974 2.609432 2.935339 2.145132 0.000000 3.637700 2.172024 5.103260 4.796427 2.829052 4.152455 1.118962 6.466457 3.606689 2.167973 7.513025 2.633812 3.462104 8.373401 7.929716 4.045767 4.624653 9.483842 9.089638 4.862253 9.810277 2.604644 4.806036 4.167061 2.549788 0.000000 2.239089 2.088380 5.235066 4.095824 2.730013 4.190176 1.104503 6.587580 2.757877 2.166783 7.701866 3.210805 2.920807 8.782027 7.926057 4.434833 4.226312 9.907142 9.151603 4.846645 10.075386 3.017556 4.490941 4.543531 2.960476 1.792307 0.000000 4.814867 4.010284 1.031805 3.257637 2.769114 2.095100 5.051316 2.089546 3.568270 6.337580 2.650959 7.220215 6.960582 3.500953 3.247749 8.494409 8.269767 4.576422 4.381353 8.964378 4.943603 2.446847 2.986487 2.484931 4.056612 4.938320 5.370553 0.000000 5.546941 5.101773 2.101051 3.846750 4.108564 2.728517 6.501242 1.108184 4.427048 7.534809 2.173410 8.700227 7.611423 3.281782 2.863251 9.777657 8.816876 4.496303 4.197527 9.833241 4.865769 4.579184 2.436199 3.213820 5.115219 6.854670 6.706851 2.969776 0.000000 6.293134 5.076250 2.168662 4.794810 4.241932 2.753913 6.453602 1.114787 5.101910 7.406131 2.166423 8.374365 7.649371 2.623391 3.464445 9.430081 8.786533 4.035963 4.625205 9.619199 4.855737 4.463654 2.969827 2.637859 4.781719 6.611787 6.921113 2.550085 1.783333 0.000000 5.632194 3.963361 7.267091 7.110436 5.039878 6.176326 2.762584 8.518010 5.842202 2.177734 9.641269 1.097509 3.437323 10.374034 10.191775 2.178911 3.917586 11.524590 11.356361 3.442385 11.981000 4.907473 6.734011 5.907592 3.950606 2.371534 3.418984 7.079827 8.900673 8.467011 0.000000 3.830291 2.714172 6.126654 5.540040 3.975185 4.694574 2.728688 7.064504 4.265008 2.167113 8.481235 3.427556 1.095173 9.512057 8.970714 3.920417 2.187930 10.824347 10.347379 3.451129 11.203924 4.807636 4.469848 4.726072 2.996712 3.802083 2.900280 6.583265 6.889475 7.130425 4.332171 0.000000 8.248067 7.150819 3.842989 6.437829 6.184858 4.874232 8.403412 2.756268 6.993144 9.436508 2.177468 10.260183 9.839786 1.097171 3.436374 11.359684 10.975762 2.178819 3.918908 11.692856 3.441723 6.081508 5.252806 4.736363 6.832125 8.342170 8.882183 3.724972 3.524619 2.356397 10.181845 9.401087 0.000000 5.751212 6.315262 2.922479 3.440604 4.920359 4.199897 7.394459 2.751876 4.657591 8.740094 2.177434 9.857735 9.080670 3.434057 1.096417 11.121627 10.434092 3.919895 2.177977 11.385613 3.443483 4.967818 4.285868 5.026949 6.648777 7.529582 7.308928 3.289277 2.796172 3.824897 9.846905 8.397942 4.341100 0.000000 2.564505 4.555288 3.682466 1.019915 3.404497 3.849574 5.165320 4.662181 2.068132 6.498662 5.173912 7.701579 6.782786 6.552501 4.643292 8.938059 8.155713 7.336872 5.690401 9.141546 6.969992 3.716722 3.801417 4.953403 5.374402 5.524660 4.610916 4.164976 4.477987 5.626276 7.800865 6.081800 7.167296 3.651666 0.000000 3.236453 3.942756 1.890251 1.042400 2.535110 2.435363 4.893866 2.951336 2.079903 6.268363 3.545138 7.416903 6.658846 4.883403 3.338641 8.690348 8.048310 5.800520 4.570429 8.971159 5.674013 2.741163 2.660167 3.506720 4.495673 5.119016 4.727032 2.407191 3.022276 3.897027 7.452698 6.029646 5.415012 2.591102 1.818008 0.000000 7.489830 5.767311 9.319780 9.204199 7.091325 8.056885 4.735582 10.431289 7.861224 3.451540 11.688760 2.179363 3.921565 12.387147 12.346506 1.096221 3.440180 13.621011 13.579923 2.179731 14.180620 7.181903 8.416025 7.650441 5.587055 4.725501 5.316134 9.251060 10.698671 10.245204 2.506184 5.016597 12.073022 11.996271 9.863219 9.584428 0.000000 6.255571 4.998541 8.468966 8.061277 6.387126 6.992667 4.724260 9.289086 6.779685 3.449395 10.760133 3.916422 2.175983 11.683284 11.368352 3.438663 1.096347 13.043354 12.757945 2.180192 13.540522 7.124802 6.746427 6.785811 4.964269 5.593199 5.006604 8.886796 9.099013 9.177476 5.013929 2.521946 11.430128 10.847055 8.576362 8.533543 4.347106 0.000000 9.947932 9.263983 5.682159 7.864959 8.114651 6.979940 10.410637 4.731648 8.688945 11.583711 3.450333 12.375497 12.092862 2.178887 3.919163 13.557996 13.295173 1.095690 3.440118 13.990335 2.179067 7.834813 7.388240 7.026693 9.067544 10.232246 10.775715 5.408568 5.398793 4.713082 12.177236 11.646219 2.505969 5.015574 8.404669 6.830660 14.233374 13.791388 0.000000 7.996799 8.633718 5.103230 5.674605 7.195304 6.525793 9.612442 4.729073 6.945443 11.022102 3.449961 12.042308 11.482361 3.917504 2.176231 13.357885 12.850669 3.439058 1.095771 13.733598 2.180324 7.002909 6.734384 7.225510 8.929299 9.578881 9.517774 5.116378 4.954158 5.594915 11.896710 10.851322 5.014673 2.506712 5.704795 4.900087 14.167058 13.311421 4.346761 0.000000 7.741050 6.163662 9.821521 9.596096 7.622554 8.390921 5.464030 10.762257 8.236895 3.942953 12.174521 3.444267 3.445976 12.964013 12.857690 2.181305 2.184014 14.296882 14.196524 1.096108 14.873622 8.065545 8.427504 8.013014 5.984457 5.937871 5.919881 10.008226 10.788332 10.553058 4.348806 4.359603 12.625968 12.427984 10.188127 10.033009 2.513809 2.514057 14.958763 14.791251 0.000000 9.849985 9.881541 6.164122 7.570203 8.526669 7.630888 10.926747 5.462981 8.675042 12.269837 3.941004 13.159651 12.802991 3.443315 3.442999 14.446066 14.116979 2.180326 2.182347 14.895254 1.095685 8.215422 7.973377 8.022927 9.943529 10.765150 11.049005 5.955198 5.940532 5.930431 12.936410 12.267215 4.347705 4.348878 7.828994 6.638377 15.173644 14.617884 2.512751 2.513136 15.926728 0.000000 0.8606640 0.0905880 0.0858960 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= 236 236 238 238 238 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11310 LenP2D= 35207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.04D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -898.300397906158 -898.336662026996 -0.036264120838 -898.553115897001 -0.216453870005 -897.760231931404 0.792883965598 -898.591569999624 -0.831338068220 -898.669778564429 -0.078208564805 -898.671403253242 -0.001624688813 -898.671528241909 -0.000124988667 -898.671545770033 -0.000017528124 -898.671675331296 -0.000129561263 -898.671674819597 0.000000511699 -898.671675874792 -0.000001055196 -898.671675954322 -0.000000079530 -898.671676015187 -0.000000060865 -898.671676017226 -0.000000002039 -898.671676017303 -0.000000000077 -898.671676017313 -0.000000000010 -898.671676017 17 8.947842381768e+02 -5.095806016576e+03 1.800399418912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65295488e+00 -1.10175074e+00 3.27889923e-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 8 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 1 1 1 1 1 0.053675064 0.037071607 -0.022854965 -0.003911258 0.010281218 0.010555452 0.001044936 0.000812495 -0.015032402 -0.005275103 -0.009318515 -0.003756982 0.008570454 -0.008625008 -0.012548799 -0.005649474 0.006373180 0.006739675 0.006097995 0.013896587 -0.013424327 0.001223439 0.010009385 0.000068079 -0.052204180 -0.020520640 0.025927258 -0.010148424 0.008111772 0.005865732 0.008786418 0.001525893 -0.009992487 -0.000271326 0.000114460 0.004030889 -0.003661177 0.001942466 -0.007984664 0.000944864 -0.003194703 -0.002982182 0.002327181 0.005974766 0.002853445 0.005654865 -0.003876843 0.008742705 0.002636950 -0.002460838 -0.009417671 -0.005769679 -0.009738188 -0.002188563 -0.002936927 0.006598577 0.007880307 0.008322875 -0.006270908 -0.000628916 -0.008930868 -0.003417092 0.004665714 -0.001182621 0.001107288 -0.003576140 -0.001611425 -0.001637462 0.005496493 0.000673098 -0.001477378 0.002199968 -0.000477013 -0.002791385 -0.001397843 -0.000388157 -0.003268741 0.002855238 -0.002458863 -0.011473532 0.007465991 -0.000317475 -0.001861116 0.003296807 0.002342541 -0.003632777 0.001402838 0.000493824 -0.002532788 0.001693255 -0.002840450 0.002043880 0.004844379 -0.001876172 0.001572387 -0.001922926 0.002954994 -0.002396057 -0.004280756 0.002220072 0.003639717 0.000469654 0.005945474 0.011246727 -0.000052715 -0.004684957 -0.014294715 0.001203095 0.002731820 -0.002020000 0.004195493 0.001915431 -0.001314624 -0.004676541 -0.002338077 -0.004020278 -0.001004729 -0.001970464 0.002663592 0.003373710 0.004593527 -0.003390720 -0.000425196 -0.004251737 -0.001451688 0.002322626 0.053675064 0.009894519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.690038421740 -898.690053344869 -0.000014923128 -898.690053295439 0.000000049430 -898.690053413804 -0.000000118365 -898.690053427897 -0.000000014094 -898.690053433340 -0.000000005442 -898.690053433541 -0.000000000201 -898.690053433536 0.000000000005 -898.690053434 8 8.940489748658e+02 -5.076158548562e+03 1.790976149261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.719603 -14.016104 -13.996727 -13.981614 -9.989769 -9.945510 -9.944694 -9.943492 -9.928578 -9.918825 -9.918435 -9.918230 -9.917779 -9.917183 -9.907547 -9.901365 -9.895945 -9.894817 -9.893991 -9.893903 -9.887845 -0.930852 -0.855660 -0.823622 -0.807382 -0.787012 -0.762640 -0.713479 -0.689792 -0.685921 -0.661759 -0.658097 -0.618426 -0.584732 -0.583552 -0.558145 -0.540530 -0.533309 -0.513758 -0.508788 -0.482850 -0.476734 -0.456345 -0.447261 -0.439018 -0.430938 -0.418055 -0.406387 -0.405757 -0.398971 -0.389351 -0.387643 -0.384809 -0.375087 -0.364842 -0.360434 -0.357758 -0.349312 -0.345924 -0.336036 -0.332092 -0.322804 -0.314629 -0.310566 -0.308943 -0.298699 -0.285988 -0.284256 -0.238735 -0.234893 -0.214941 -0.213911 -0.209529 -0.208998 -0.193099 -0.164741 -0.053457 -0.049410 -0.026812 -0.025284 -0.011333 0.049181 0.066284 0.073472 0.080440 0.087906 0.090908 0.099887 0.106881 0.108748 0.114042 0.119671 0.120880 0.128077 0.130012 0.136076 0.142142 0.143004 0.148765 0.149588 0.156797 0.160315 0.170189 0.175124 0.178672 0.182429 0.192316 0.200742 0.202676 0.210616 0.215882 0.223512 0.225853 0.233961 0.239583 0.250423 0.256766 0.266583 0.269151 0.274565 0.276115 0.282847 0.289118 0.291623 0.294101 0.300352 0.314192 0.321804 0.325269 0.330486 0.337148 0.342110 0.346117 0.347389 0.355647 0.359279 0.362148 0.367422 0.369723 0.372959 0.376656 0.385096 0.388681 0.397320 0.399760 0.402655 0.406029 0.410761 0.415981 0.416617 0.422899 0.427671 0.434346 0.443112 0.448168 0.453352 0.474141 0.480187 0.483796 0.491756 0.504769 0.507457 0.516584 0.519620 0.526902 0.534057 0.551396 0.581180 0.592904 0.600306 0.611023 0.617723 0.620559 0.632920 0.644572 0.654128 0.662646 0.683613 0.705297 0.715928 0.724052 0.728215 0.767216 0.775464 0.807151 0.812923 0.823004 0.839583 0.852022 0.866210 0.891485 0.904007 0.907224 0.916524 0.918624 0.929532 0.934734 0.948677 0.961112 0.968472 0.985080 1.001250 1.014781 1.023491 1.025818 1.038443 1.052308 1.065911 1.085703 1.107237 1.116294 1.121716 1.142858 1.156455 1.173359 1.186651 1.199166 1.218182 1.257413 1.267576 1.293044 1.298752 1.325957 1.345139 1.363847 1.389564 1.467768 1.489457 1.523592 1.595496 1.697476 22.308562 22.337111 22.437587 22.517884 22.542529 22.544977 22.566474 22.569173 22.606015 22.624124 22.643965 22.651765 22.664744 22.679543 22.699338 22.765838 22.788804 31.479484 31.494930 31.531517 41.567753 29.117689 22.049046 22.045072 22.048543 15.958613 15.957805 15.958378 15.957918 15.955335 15.955046 15.955821 15.955888 15.956316 15.954959 15.957157 15.955381 15.956032 15.956282 15.955904 15.955264 15.954637 2.473623 1.742078 1.781338 2.093371 1.523774 1.499321 1.544129 1.589321 1.606391 1.614057 1.664499 1.609318 1.514143 1.490453 1.432441 1.455689 1.433799 1.466464 1.609573 1.239484 1.124530 1.175581 1.120990 1.231917 1.244943 1.355392 1.288571 1.287681 1.356787 1.442340 1.373440 1.225058 1.328964 1.367927 1.201470 1.421742 1.387159 1.387508 1.360174 1.213417 1.641497 1.353957 1.370435 1.427419 1.213037 1.407995 1.459073 1.132254 1.204329 1.751781 1.315229 1.696547 1.246786 2.234309 1.773899 1.409955 1.396011 1.398217 1.402486 2.075652 1.370234 1.294356 1.258705 1.343448 1.327659 1.401814 1.395463 1.371017 1.357703 1.346408 1.177965 1.311653 1.315856 1.290218 1.319536 1.155366 1.316714 1.239673 1.307788 1.351312 1.396327 1.376679 1.446601 1.286018 1.398569 1.421612 1.322509 1.319842 1.312785 1.368417 1.256937 1.582005 1.533452 1.308320 1.222102 1.271965 1.452305 1.686291 1.253762 1.415599 1.277191 1.427347 1.401063 1.460931 1.623973 1.674215 1.535295 1.361558 1.453174 1.655845 1.997406 1.590448 2.014107 1.660995 1.774037 1.645713 1.806435 1.964296 1.627673 1.771753 1.589072 1.750908 1.593163 1.734589 1.744449 1.895666 1.735014 1.810910 2.163313 1.881739 1.844768 2.015569 1.935395 2.203293 1.993352 2.139638 2.410074 2.004272 1.934538 2.177095 1.917894 3.068959 1.756025 2.353804 2.171199 2.056305 2.213265 2.134216 2.121253 2.541537 2.368454 2.385240 2.799895 2.524156 2.185385 2.078918 2.081913 2.707661 2.421663 2.596909 2.338134 2.430606 2.496029 2.469708 2.627120 2.795189 2.811060 2.714518 2.871305 2.850693 2.876501 2.935525 2.905162 2.967441 2.958112 2.864008 2.961762 2.893065 2.741737 2.998376 2.902736 2.913124 2.919548 2.933878 2.918948 2.901463 2.918317 2.661799 2.699140 2.730520 2.723616 2.628955 2.726678 2.664905 2.799364 2.644386 2.655613 2.694963 2.791646 2.803293 2.819441 2.817600 2.723316 3.006797 3.475337 2.928999 2.900661 3.622131 3.631114 5.083294 57.407957 57.408330 57.407212 57.409137 57.406572 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85921 0.97185 0.85619 1.14117 1.20238 1.03694 0.31953 0.36497 0.38863 1.15934 0.83099 0.82851 0.80106 0.90311 1.01475 1.12866 0.11147 0.19971 0.37433 1.15940 0.83097 0.83127 0.78295 0.90717 1.18941 0.93591 0.12646 0.46327 0.14721 1.15917 0.83120 0.82669 0.74470 0.98176 1.00002 1.15139 0.19034 0.20833 0.54025 1.17435 0.81406 0.72900 0.58234 0.81882 0.87259 0.90331 -0.00162 0.11056 0.10526 1.17434 0.81417 0.72877 0.65806 0.78798 0.92634 0.91034 0.05324 0.22766 0.15433 1.17428 0.81415 0.72694 0.70721 0.82052 0.97409 0.85804 0.05193 0.22751 0.14420 1.17431 0.81418 0.72889 0.68822 0.83720 0.93637 0.86878 0.05483 0.24033 0.14124 1.17462 0.81412 0.79452 0.23033 0.84161 0.89797 0.71665 0.03055 0.12059 0.17739 1.17442 0.81398 0.75667 0.40771 0.88104 0.79510 0.90067 -0.07766 0.09818 -0.17769 1.17440 0.81398 0.75478 0.40275 0.88024 0.91530 0.78596 -0.09177 -0.23166 0.15300 1.17440 0.81406 0.75126 0.55378 0.89293 0.80369 0.91336 0.11731 0.21655 0.22258 1.17439 0.81402 0.75294 0.55592 0.90170 0.80105 0.90710 0.11114 0.22715 0.12154 1.17441 0.81405 0.75257 0.55585 0.89742 0.92410 0.78579 0.11070 0.19090 0.24095 1.17440 0.81403 0.75320 0.54690 0.90130 0.92346 0.78441 0.10421 0.14969 0.20401 1.17442 0.81415 0.75530 0.51609 0.89444 0.80382 0.90421 0.09709 0.22480 0.03716 1.17442 0.81415 0.75507 0.51972 0.88928 0.79632 0.91731 0.01854 0.18021 0.16120 1.17442 0.81415 0.75627 0.51892 0.89657 0.92781 0.77762 0.07513 0.07861 0.19981 1.17442 0.81414 0.75595 0.52075 0.89271 0.93047 0.77958 0.02827 0.11283 0.21904 1.17442 0.81418 0.75502 0.52841 0.90411 0.80100 0.89678 0.15644 0.18917 0.02595 1.17443 0.81417 0.75625 0.53260 0.91257 0.90569 0.78209 0.15606 -0.02254 0.22443 0.50922 0.29412 0.51228 0.23753 0.51322 0.29018 0.50599 0.24907 0.51426 0.30464 0.50409 0.21016 0.50102 0.22552 0.51278 0.25392 0.51400 0.27941 0.51676 0.25297 0.51229 0.21710 0.51611 0.24950 0.51561 0.25133 0.49087 0.19782 0.46166 0.15147 0.51664 0.26189 0.51649 0.26145 0.51573 0.25482 0.51574 0.25502 0.51635 0.25939 0.51550 0.25235 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 O 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 H H H H H -0.273386 -0.351934 -0.374036 -0.633857 -0.108678 -0.435236 -0.498874 -0.484356 0.201652 0.427586 0.443017 -0.459918 -0.366940 -0.446734 -0.355622 -0.221476 -0.226208 -0.219310 -0.228171 -0.245483 -0.235758 0.196659 0.250195 0.196601 0.244941 0.181098 0.285747 0.273457 0.233299 0.206590 0.230267 0.270605 0.234396 0.233061 0.311309 0.386871 0.221472 0.222059 0.229450 0.229245 0.224255 0.232144 0.00000 -2.05318970e+00 -1.45161530e+00 1.05730345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2187 -3.6896 0.2687 6.3969 -118.1513 -126.2433 -122.3498 -10.0769 -3.3635 -1.7698 4.0968 -3.9952 -0.1016 -10.0769 -3.3635 -1.7698 -99.1952 -7.6334 -37.9337 -72.8664 -45.4819 13.9559 22.5143 0.1891 -10.5968 -17.9395 -13608.1150 -1237.9157 -553.2125 -171.2947 -398.1754 8.3508 -47.5621 62.6323 -69.7992 -2563.9332 -2527.1284 -313.1195 -60.1493 25.8193 -6.7223 0 -898.6900534 6.308E-9 1.198E-5 3.0459003,-2.9703332,-0.0755671,-7.4919598,-2.5006471,-1.3158268 C01 [X(C17H21N3O1)] -2.0531897 -1.4516153 0.1057303 @ -0.000029706 -0.000016590 -0.000002672 -0.000014719 -0.000005855 0.000062955 0.000004124 -0.000013999 -0.000015736 -0.000006864 -0.000016201 0.000006952 0.000053216 -0.000028743 -0.000013042 -0.000030490 0.000007796 -0.000005250 -0.000048820 -0.000006234 -0.000020497 0.000011642 0.000007323 0.000016100 0.000023441 0.000030161 0.000005249 0.000025368 -0.000002837 -0.000003501 -0.000004208 0.000003157 -0.000001074 -0.000006318 0.000006798 0.000000540 0.000004970 0.000003559 -0.000004309 0.000002532 -0.000002173 -0.000000914 -0.000001690 -0.000005791 0.000001131 0.000003050 0.000002264 -0.000001574 -0.000001834 0.000001841 0.000002570 -0.000001271 -0.000001139 -0.000000846 -0.000000534 -0.000002986 0.000000676 -0.000001393 0.000003792 0.000001073 0.000001698 -0.000005536 -0.000001376 -0.000006362 0.000004238 0.000002125 0.000000694 0.000000464 -0.000002729 0.000000798 0.000000953 -0.000002079 0.000003271 0.000023053 -0.000004800 0.000005331 0.000000192 -0.000005777 0.000006053 0.000001324 -0.000001880 0.000001689 0.000002031 -0.000000101 -0.000000435 -0.000000088 -0.000002891 -0.000000005 -0.000000584 -0.000004866 0.000001020 -0.000000738 -0.000001872 -0.000003019 0.000002066 0.000004193 0.000000309 -0.000000362 -0.000002677 -0.000000496 -0.000001678 0.000000315 -0.000006221 -0.000001881 0.000001732 0.000012335 0.000012454 -0.000001366 0.000001030 0.000001261 -0.000002696 0.000001212 0.000005136 0.000001085 0.000001013 -0.000002682 -0.000002274 -0.000001211 -0.000004115 0.000001025 0.000000672 0.000003996 -0.000000295 0.000000130 -0.000003648 -0.000000626 262.20139999999986 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,7,6,11,10,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,21.1/rA:42O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s1s4s5;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s6;s6;s2;s7;s7;s3;s8;s8;s12;s13;s14;s15;s4;s4;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000231676 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,7,6,11,10,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,21.1/rA:42O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s1s4s5;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s6;s6;s2;s7;s7;s3;s8;s8;s12;s13;s14;s15;s4;s4;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3839.inp" -scrdir="/scratch/" chk=000231676-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 000231676 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000126 0.000041 0.084662 0.026652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.289479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.4433999543 252 588 252 76 76 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 42 42 42 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 0 262.20139999999986 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,7,6,11,10,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,21.1/rA:42O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s1s4s5;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s6;s6;s2;s7;s7;s3;s8;s8;s12;s13;s14;s15;s4;s4;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848252 0.000000 4.407899 3.769042 0.000000 2.329476 3.718264 2.776242 0.000000 2.498891 1.470200 2.521942 2.457393 0.000000 3.687113 2.452280 1.487534 2.867771 1.555613 0.000000 3.008041 1.485631 4.986910 4.471431 2.517301 3.828854 0.000000 5.661124 4.946130 1.491568 3.905429 3.870949 2.496760 6.286639 0.000000 1.267554 2.511153 3.150869 1.378593 1.564041 2.584619 3.145691 4.441605 0.000000 4.160212 2.476587 6.220087 5.839497 3.835565 4.907811 1.521399 7.389656 4.479617 0.000000 6.645213 6.233073 2.488319 4.580179 5.006556 3.836763 7.468029 1.521979 5.404131 8.679412 0.000000 5.387906 3.665282 7.255464 7.028526 4.945948 6.016122 2.557730 8.441212 5.692851 1.416869 9.676796 0.000000 4.417803 2.967485 6.645931 6.191768 4.376479 5.217545 2.549557 7.657167 4.851219 1.419730 9.053390 2.442144 0.000000 7.925551 7.206491 3.595191 5.925144 6.073878 4.854271 8.429483 2.553987 6.666272 9.582022 1.416542 10.470640 10.007718 0.000000 6.571078 6.754990 3.071910 4.297906 5.386443 4.487988 7.881379 2.554044 5.399584 9.204662 1.419270 10.252317 9.597524 2.441260 0.000000 6.541980 4.832192 8.477715 8.288085 6.206282 7.163343 3.859606 9.577751 6.930729 2.461475 10.876882 1.414712 2.825355 11.640987 11.512473 0.000000 5.765582 4.321222 7.956876 7.587065 5.757644 6.501287 3.850028 8.888666 6.253444 2.458383 10.320693 2.820082 1.411740 11.220898 10.928277 2.444798 0.000000 8.960585 8.457218 4.777217 6.829699 7.244311 6.136957 9.611773 3.857123 7.711416 10.830751 2.460651 11.690768 11.316424 1.414720 2.823481 12.901324 12.557780 0.000000 7.782391 8.071345 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3.921597 2.836961 3.524342 4.778222 4.211368 5.747793 5.104153 4.963282 5.123479 6.810704 6.270892 6.312481 6.435782 7.041369 6.948628 2.623857 1.787026 0.000000 3.860191 1.029355 3.876007 4.466901 2.078086 2.511859 2.087996 4.880585 3.397725 2.651483 6.223005 3.644719 3.100813 7.041960 6.944347 4.701231 4.287119 8.346271 8.260068 4.968787 8.889973 2.609432 2.935339 2.145132 0.000000 3.637700 2.172024 5.103260 4.796427 2.829053 4.152454 1.118962 6.466457 3.606689 2.167973 7.513026 2.633811 3.462104 8.373401 7.929716 4.045766 4.624653 9.483842 9.089638 4.862253 9.810277 2.604644 4.806036 4.167062 2.549788 0.000000 2.239090 2.088379 5.235066 4.095824 2.730013 4.190175 1.104503 6.587581 2.757878 2.166784 7.701867 3.210805 2.920807 8.782026 7.926057 4.434832 4.226311 9.907142 9.151603 4.846645 10.075386 3.017557 4.490941 4.543531 2.960476 1.792307 0.000000 4.814867 4.010284 1.031805 3.257637 2.769114 2.095100 5.051316 2.089545 3.568269 6.337580 2.650959 7.220215 6.960583 3.500953 3.247749 8.494409 8.269767 4.576421 4.381353 8.964378 4.943602 2.446847 2.986487 2.484931 4.056612 4.938321 5.370553 0.000000 5.546942 5.101773 2.101051 3.846751 4.108564 2.728518 6.501242 1.108184 4.427048 7.534810 2.173410 8.700227 7.611424 3.281782 2.863251 9.777657 8.816876 4.496303 4.197527 9.833242 4.865769 4.579184 2.436200 3.213820 5.115219 6.854670 6.706851 2.969776 0.000000 6.293135 5.076251 2.168662 4.794811 4.241932 2.753913 6.453602 1.114788 5.101910 7.406131 2.166423 8.374365 7.649371 2.623391 3.464445 9.430081 8.786533 4.035963 4.625205 9.619200 4.855736 4.463655 2.969827 2.637859 4.781719 6.611788 6.921114 2.550085 1.783333 0.000000 5.632194 3.963361 7.267091 7.110436 5.039878 6.176325 2.762584 8.518011 5.842202 2.177734 9.641269 1.097508 3.437323 10.374034 10.191776 2.178910 3.917586 11.524590 11.356361 3.442385 11.981000 4.907473 6.734011 5.907592 3.950606 2.371534 3.418983 7.079828 8.900673 8.467012 0.000000 3.830291 2.714171 6.126654 5.540040 3.975184 4.694573 2.728687 7.064504 4.265009 2.167113 8.481235 3.427556 1.095173 9.512056 8.970715 3.920417 2.187930 10.824347 10.347378 3.451129 11.203923 4.807636 4.469847 4.726072 2.996712 3.802083 2.900280 6.583264 6.889475 7.130425 4.332170 0.000000 8.248068 7.150820 3.842990 6.437829 6.184859 4.874233 8.403411 2.756268 6.993144 9.436508 2.177468 10.260183 9.839786 1.097171 3.436374 11.359683 10.975762 2.178819 3.918908 11.692857 3.441723 6.081508 5.252806 4.736363 6.832125 8.342171 8.882183 3.724972 3.524618 2.356397 10.181846 9.401087 0.000000 5.751212 6.315263 2.922480 3.440605 4.920360 4.199898 7.394459 2.751876 4.657591 8.740095 2.177435 9.857735 9.080671 3.434057 1.096418 11.121628 10.434092 3.919895 2.177977 11.385614 3.443483 4.967818 4.285869 5.026950 6.648778 7.529582 7.308928 3.289277 2.796173 3.824898 9.846906 8.397942 4.341100 0.000000 2.564505 4.555288 3.682466 1.019915 3.404496 3.849574 5.165320 4.662181 2.068131 6.498661 5.173912 7.701578 6.782786 6.552501 4.643292 8.938058 8.155712 7.336872 5.690401 9.141546 6.969992 3.716722 3.801417 4.953403 5.374402 5.524660 4.610915 4.164976 4.477988 5.626276 7.800865 6.081799 7.167296 3.651667 0.000000 3.236454 3.942756 1.890251 1.042400 2.535110 2.435363 4.893866 2.951336 2.079902 6.268363 3.545138 7.416902 6.658846 4.883403 3.338642 8.690347 8.048310 5.800520 4.570429 8.971159 5.674013 2.741163 2.660167 3.506720 4.495673 5.119016 4.727032 2.407190 3.022277 3.897027 7.452697 6.029646 5.415012 2.591102 1.818008 0.000000 7.489830 5.767311 9.319779 9.204199 7.091325 8.056884 4.735582 10.431289 7.861225 3.451540 11.688760 2.179364 3.921566 12.387147 12.346506 1.096221 3.440180 13.621011 13.579923 2.179732 14.180620 7.181903 8.416025 7.650441 5.587055 4.725500 5.316134 9.251060 10.698672 10.245204 2.506183 5.016597 12.073022 11.996272 9.863218 9.584427 0.000000 6.255571 4.998540 8.468965 8.061276 6.387125 6.992666 4.724260 9.289086 6.779685 3.449394 10.760133 3.916422 2.175982 11.683283 11.368352 3.438663 1.096346 13.043353 12.757944 2.180192 13.540521 7.124802 6.746426 6.785810 4.964268 5.593199 5.006603 8.886795 9.099013 9.177475 5.013928 2.521946 11.430127 10.847055 8.576360 8.533542 4.347107 0.000000 9.947933 9.263983 5.682160 7.864959 8.114651 6.979940 10.410637 4.731648 8.688945 11.583712 3.450333 12.375496 12.092862 2.178888 3.919163 13.557995 13.295173 1.095690 3.440118 13.990336 2.179067 7.834813 7.388241 7.026693 9.067544 10.232246 10.775716 5.408568 5.398793 4.713083 12.177236 11.646219 2.505969 5.015574 8.404669 6.830660 14.233374 13.791388 0.000000 7.996800 8.633718 5.103231 5.674605 7.195304 6.525794 9.612442 4.729073 6.945443 11.022103 3.449961 12.042308 11.482362 3.917504 2.176232 13.357885 12.850669 3.439058 1.095772 13.733598 2.180325 7.002910 6.734385 7.225511 8.929300 9.578882 9.517775 5.116378 4.954158 5.594916 11.896711 10.851322 5.014673 2.506712 5.704796 4.900088 14.167058 13.311421 4.346761 0.000000 7.741050 6.163662 9.821521 9.596096 7.622554 8.390921 5.464031 10.762257 8.236896 3.942954 12.174522 3.444268 3.445976 12.964013 12.857691 2.181305 2.184015 14.296882 14.196524 1.096108 14.873622 8.065545 8.427504 8.013014 5.984457 5.937872 5.919881 10.008227 10.788333 10.553059 4.348805 4.359603 12.625969 12.427985 10.188127 10.033009 2.513810 2.514057 14.958763 14.791252 0.000000 9.849986 9.881542 6.164123 7.570203 8.526670 7.630889 10.926747 5.462981 8.675042 12.269838 3.941004 13.159651 12.802992 3.443315 3.442999 14.446066 14.116980 2.180326 2.182348 14.895255 1.095686 8.215423 7.973378 8.022928 9.943530 10.765150 11.049006 5.955199 5.940532 5.930431 12.936410 12.267215 4.347705 4.348878 7.828995 6.638378 15.173644 14.617884 2.512750 2.513136 15.926729 0.000000 C17H21N3O 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 0 262.20139999999986 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,7,6,11,10,5,9,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,21.1/rA:42O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s1s4s5;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s6;s6;s2;s7;s7;s3;s8;s8;s12;s13;s14;s15;s4;s4;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8606640 0.0905880 0.0858960 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= 14196 NPrTT= 72135 LenC2= 11310 LenP2D= 35207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.04D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -898.331512400097 -898.319008440565 0.012503959532 -898.535587139674 -0.216578699109 -897.975088233341 0.560498906333 -898.644046183943 -0.668957950602 -898.687359467782 -0.043313283839 -898.689953535702 -0.002594067920 -898.690000893657 -0.000047357956 -898.690008956704 -0.000008063047 -898.689954104411 0.000054852293 -898.689953919766 0.000000184645 -898.689954362330 -0.000000442564 -898.689954511242 -0.000000148912 -898.689954546723 -0.000000035482 -898.689954548218 -0.000000001495 -898.689954548293 -0.000000000075 -898.689954548307 -0.000000000014 -898.689954548 17 8.940496319804e+02 -5.076159938088e+03 1.790976951605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228827. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.16D+02 6.70D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.34D+02 2.28D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.28D-01 4.39D-02. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.89D-05 8.26D-04. 78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.38D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.67D-12 8.79D-08. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 7.28D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 590 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.552 16.644 174.293 -20.724 4.232 151.449 444.750 32.458 328.715 -51.094 15.976 290.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3351.900S 2017-12-21T05:26:15.000+01:00 -18.71959 -14.01611 -13.99672 -13.98160 -9.98976 -9.94551 -9.94469 -9.94350 -9.92856 -9.91881 -9.91842 -9.91822 -9.91777 -9.91717 -9.90754 -9.90135 -9.89593 -9.89481 -9.89398 -9.89389 -9.88783 -0.93085 -0.85566 -0.82362 -0.80738 -0.78700 -0.76263 -0.71348 -0.68979 -0.68592 -0.66176 -0.65809 -0.61842 -0.58473 -0.58355 -0.55814 -0.54053 -0.53330 -0.51375 -0.50878 -0.48285 -0.47672 -0.45634 -0.44725 -0.43902 -0.43093 -0.41805 -0.40638 -0.40575 -0.39897 -0.38935 -0.38764 -0.38481 -0.37508 -0.36484 -0.36043 -0.35776 -0.34931 -0.34592 -0.33603 -0.33208 -0.32280 -0.31462 -0.31056 -0.30894 -0.29869 -0.28598 -0.28425 -0.23873 -0.23489 -0.21494 -0.21391 -0.20953 -0.20900 -0.19309 -0.16473 -0.05345 -0.04940 -0.02681 -0.02528 -0.01132 0.04918 0.06629 0.07349 0.08045 0.08791 0.09091 0.09990 0.10690 0.10877 0.11405 0.11968 0.12089 0.12808 0.13002 0.13608 0.14216 0.14301 0.14877 0.14959 0.15680 0.16032 0.17020 0.17513 0.17867 0.18243 0.19232 0.20075 0.20268 0.21063 0.21589 0.22352 0.22586 0.23397 0.23960 0.25044 0.25678 0.26664 0.26918 0.27457 0.27614 0.28286 0.28917 0.29164 0.29416 0.30037 0.31423 0.32181 0.32529 0.33051 0.33717 0.34213 0.34614 0.34739 0.35565 0.35928 0.36215 0.36747 0.36973 0.37298 0.37665 0.38516 0.38882 0.39738 0.39980 0.40270 0.40607 0.41080 0.41617 0.41662 0.42289 0.42770 0.43435 0.44313 0.44817 0.45335 0.47415 0.48020 0.48379 0.49175 0.50478 0.50746 0.51659 0.51965 0.52692 0.53407 0.55141 0.58118 0.59291 0.60025 0.61101 0.61770 0.62055 0.63293 0.64460 0.65417 0.66261 0.68357 0.70529 0.71591 0.72401 0.72819 0.76720 0.77546 0.80715 0.81293 0.82300 0.83959 0.85203 0.86621 0.89149 0.90403 0.90724 0.91653 0.91864 0.92954 0.93475 0.94868 0.96111 0.96847 0.98508 1.00125 1.01478 1.02350 1.02580 1.03845 1.05230 1.06591 1.08571 1.10726 1.11632 1.12175 1.14286 1.15646 1.17337 1.18666 1.19916 1.21819 1.25743 1.26759 1.29305 1.29875 1.32597 1.34514 1.36386 1.38960 1.46777 1.48944 1.52359 1.59549 1.69752 22.30858 22.33712 22.43759 22.51789 22.54254 22.54499 22.56649 22.56917 22.60602 22.62413 22.64398 22.65177 22.66476 22.67955 22.69935 22.76585 22.78882 31.47948 31.49493 31.53153 41.56776 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 O 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 H H H H H -0.273448 -0.352040 -0.374085 -0.633851 -0.108490 -0.435371 -0.498990 -0.484329 0.201751 0.427827 0.443240 -0.460067 -0.366930 -0.446767 -0.355610 -0.221486 -0.226218 -0.219359 -0.228232 -0.245495 -0.235755 0.196639 0.250223 0.196622 0.244943 0.181128 0.285744 0.273473 0.233290 0.206590 0.230298 0.270589 0.234370 0.233022 0.311305 0.386864 0.221464 0.222057 0.229455 0.229239 0.224256 0.232134 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 O N N N C C C C C C C C C C C C C C C C C -0.273448 -0.107097 -0.100612 0.064318 0.088149 0.011474 -0.032118 -0.044449 0.201751 0.427827 0.443240 -0.229768 -0.096341 -0.212397 -0.122588 -0.000022 -0.004162 0.010096 0.001007 -0.021240 -0.003621 0.00000 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