Gaussian 09 GINC-KIMIK2023 CBGUSER 000240948 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,15,10,12,11,13,9,14,4,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:41NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s6;s7;s8;s7;s8;s2;s9s14;s10;s11;s12;s13;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1118.inp" -scrdir="/scratch/" chk=000240948.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 000240948 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 14 14 12 12 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 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 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 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 3 4 5 6 14 28 6 22 23 7 24 25 8 26 27 9 10 12 11 13 15 29 16 30 17 31 18 32 19 33 15 34 35 20 36 21 37 20 38 21 39 40 41 1.5038 1.5017 1.5026 1.4068 1.4026 0.9995 1.4904 1.1216 1.1125 1.51 1.1199 1.1111 1.5098 1.1194 1.1117 1.3953 1.4038 1.4022 1.4037 1.4024 1.426 1.0714 1.3961 1.0912 1.3962 1.0913 1.3984 1.0873 1.3984 1.0874 1.3932 1.0724 1.071 1.3995 1.0886 1.3995 1.0887 1.3977 1.0884 1.3977 1.0884 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 6 6 14 1 1 1 6 6 22 1 1 1 7 7 24 1 1 1 8 8 26 2 2 3 4 4 10 5 5 11 6 6 15 7 7 16 8 8 17 7 7 18 8 8 19 2 2 15 9 9 14 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 14 28 28 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 3 9 9 10 12 12 11 13 13 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 15 34 34 14 35 35 20 36 36 21 37 37 20 38 38 21 39 39 18 40 40 19 41 41 111.1572 110.2233 110.6223 108.6762 125.8724 125.4328 110.933 106.6196 112.9724 108.3183 111.4342 106.2281 110.6944 107.4438 112.9463 107.9962 111.0833 106.3956 110.996 107.4444 112.8781 108.0771 111.0494 106.095 122.2215 107.6972 130.0772 120.1463 120.127 119.7113 120.3373 119.9603 119.6835 107.8298 125.8966 126.2716 120.0639 119.3063 120.6277 120.0761 119.3333 120.5874 119.9743 120.3682 119.6574 119.993 120.3617 119.645 107.847 122.4308 129.7221 107.9479 125.5418 126.5102 120.1783 119.8779 119.9438 120.1867 119.8665 119.9468 120.2405 119.7898 119.9697 120.2404 119.79 119.9696 119.8312 120.0486 120.1202 119.8198 120.0552 120.125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 14 14 28 28 6 6 28 28 1 1 22 22 23 23 1 1 24 24 25 25 1 1 26 26 27 27 2 2 3 3 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 29 29 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 2 2 34 34 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 8 26 27 8 26 27 3 9 3 9 15 34 15 34 2 9 2 9 2 9 10 12 10 12 10 12 11 13 11 13 11 13 15 29 15 29 16 30 16 30 18 32 18 32 17 31 17 31 19 33 19 33 14 35 14 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 9 35 9 35 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 41 -60.0775 -177.8107 65.8748 176.8945 59.1613 -57.1532 172.2888 54.5862 -62.4357 -64.9129 177.3846 60.3627 -64.9606 177.071 60.4554 171.6993 53.7309 -62.8847 178.9291 -0.3976 0.43 -178.8967 0.4412 -179.5496 178.9485 -1.0423 123.1129 -57.7255 -120.1936 58.968 -3.6918 175.4699 -51.3089 130.1202 66.0551 -112.5158 -177.629 3.8001 -47.929 133.6606 69.6546 -108.7557 -174.363 7.2267 0.201 -179.3146 -179.0545 1.4299 -178.5806 1.9419 -0.0038 -179.4812 178.3852 -1.4588 -0.1919 179.9641 -178.473 2.1721 -0.0583 -179.4132 178.271 -1.5166 -0.1498 -179.9374 0.0692 -179.932 179.5825 -0.4187 0.1733 -179.9026 179.6438 -0.4321 0.2082 -179.8379 179.555 -0.4912 0.2193 -179.8163 -179.9356 0.0288 0.209 -179.811 179.9982 -0.0218 -0.313 179.6882 179.6769 -0.3219 -0.1467 179.8429 179.9292 -0.0811 -0.1495 179.8438 179.8967 -0.11 -0.0499 179.9605 179.9857 -0.0039 -0.0595 179.9473 179.9606 -0.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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= 13861 NPrTT= 70626 LenC2= 12302 LenP2D= 38981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.21D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00382 0.00485 0.00612 0.00636 0.00762 0.01451 0.01482 0.01488 0.01588 0.01694 0.01875 0.01947 0.02031 0.02057 0.02076 0.02081 0.02085 0.02091 0.02101 0.02103 0.02106 0.02107 0.02111 0.02113 0.02114 0.02115 0.02121 0.02122 0.02135 0.02644 0.04126 0.04811 0.04850 0.04922 0.06249 0.06376 0.06436 0.09421 0.10075 0.10099 0.12995 0.13351 0.13377 0.15444 0.15862 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16033 0.16124 0.18621 0.19981 0.21102 0.21968 0.21993 0.22001 0.22004 0.22056 0.22172 0.22823 0.23430 0.23469 0.23544 0.24261 0.24996 0.25681 0.26943 0.31275 0.31368 0.31510 0.31631 0.32116 0.32351 0.32420 0.32523 0.32947 0.33214 0.34481 0.34667 0.34956 0.34969 0.34996 0.35001 0.35032 0.35091 0.35122 0.35157 0.35363 0.36993 0.37091 0.37571 0.38442 0.40955 0.41620 0.41624 0.41649 0.41727 0.43214 0.45136 0.45279 0.45484 0.45500 0.45863 0.45922 0.45990 0.46126 0.47402 0.47733 0.50463 RFO step: Lambda=-7.10704060D-08. 1 2 3 0.00198281 0.00000153 0.00000000 0.00000087 0.00000006 0.00000006 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 D104 2.81099 2.80463 2.80348 2.64885 2.63825 1.92534 2.84672 2.08945 2.12547 2.87973 2.09222 2.11788 2.88259 2.09239 2.11775 2.65227 2.68112 2.67651 2.68044 2.67708 2.72019 2.05776 2.66712 2.07067 2.66759 2.07050 2.67345 2.07409 2.67271 2.07425 2.64874 2.05591 2.05794 2.67549 2.07146 2.67487 2.07157 2.67077 2.07135 2.67121 2.07139 2.07107 2.07102 1.97210 1.95829 1.96944 1.92440 2.16945 2.18932 1.97430 1.86127 1.94427 1.92315 1.90211 1.85475 1.97128 1.85758 1.95280 1.90437 1.90784 1.86589 1.97759 1.86250 1.95130 1.90263 1.90636 1.85867 2.12416 1.86480 2.29410 2.09734 2.11155 2.07371 2.10280 2.10618 2.07340 1.88459 2.18092 2.21767 2.10531 2.06860 2.10925 2.10505 2.06688 2.11117 2.10712 2.08501 2.09105 2.10741 2.08549 2.09029 1.87378 2.12592 2.28348 1.87720 2.21298 2.19300 2.09796 2.09261 2.09261 2.09877 2.09197 2.09245 2.09545 2.09292 2.09480 2.09573 2.09247 2.09498 2.08680 2.09854 2.09784 2.08599 2.09896 2.09823 -1.06585 3.10054 1.08394 2.96677 0.84998 -1.16663 2.86623 0.77696 -1.25529 -1.17215 3.02177 0.98953 -1.17728 3.01182 0.98611 2.85395 0.75986 -1.26585 3.12434 -0.00217 -0.01141 -3.13792 0.00372 -3.13653 3.13939 -0.00087 2.16019 -1.00066 -2.04151 1.08082 -0.01272 3.10961 -0.84780 2.33099 1.21433 -1.89007 -3.03401 0.14478 -0.73103 2.45426 1.34003 -1.75786 -2.91875 0.26655 -0.00020 -3.13892 -3.12468 0.01980 -3.10446 0.04513 0.00074 -3.13286 3.10150 -0.04125 -0.00339 3.13705 -3.09714 0.05781 0.00156 -3.12668 3.09299 -0.04926 -0.00562 3.13531 0.00246 3.14125 3.14110 -0.00330 0.00217 3.14125 3.13558 -0.00853 0.00323 -3.13982 3.13112 -0.01192 0.00314 3.14014 -3.13729 -0.00029 0.00492 3.14110 -3.13602 0.00017 -0.00374 3.14062 3.13635 -0.00248 -0.00244 3.14156 -3.14151 0.00249 -0.00397 3.14127 3.13908 0.00113 -0.00020 3.13899 -3.13719 0.00199 -0.00007 3.13788 -3.13625 0.00170 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00003 -0.00004 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00005 -0.00020 0.00011 -0.00008 -0.00003 -0.00005 -0.00004 0.00000 0.00014 -0.00001 -0.00004 -0.00007 0.00001 -0.00003 0.00009 -0.00005 0.00006 -0.00001 -0.00011 -0.00001 0.00007 0.00005 0.00001 0.00004 -0.00009 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00021 0.00018 0.00000 -0.00008 0.00008 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00003 -0.00010 -0.00002 0.00012 0.00005 0.00013 -0.00018 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00069 -0.00081 -0.00073 -0.00048 -0.00060 -0.00053 0.00131 0.00123 0.00117 0.00123 0.00115 0.00109 -0.00089 -0.00089 -0.00083 -0.00080 -0.00081 -0.00075 -0.00022 -0.00020 0.00022 0.00024 0.00061 0.00017 0.00017 -0.00027 0.00187 0.00185 0.00188 0.00186 0.00191 0.00189 0.00057 0.00053 0.00061 0.00057 0.00070 0.00066 -0.00047 -0.00040 -0.00056 -0.00049 -0.00049 -0.00042 -0.00028 0.00004 -0.00026 0.00006 -0.00008 0.00003 -0.00005 0.00007 0.00011 0.00006 0.00007 0.00002 -0.00004 0.00000 -0.00011 -0.00007 0.00007 0.00005 0.00014 0.00012 0.00065 0.00023 0.00033 -0.00010 0.00001 0.00005 -0.00011 -0.00007 0.00000 0.00004 -0.00003 0.00000 -0.00006 -0.00008 -0.00001 -0.00002 -0.00007 -0.00010 -0.00005 -0.00008 -0.00076 -0.00034 -0.00027 0.00015 0.00000 0.00004 -0.00003 0.00001 0.00007 0.00006 0.00003 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00018 0.00019 0.00010 -0.00012 -0.00002 0.00001 -0.00003 -0.00005 0.00008 -0.00009 -0.00006 0.00000 -0.00008 -0.00004 0.00003 0.00007 0.00007 -0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00004 0.00004 -0.00006 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00003 -0.00018 0.00017 -0.00013 -0.00004 -0.00010 -0.00017 -0.00006 0.00032 -0.00008 0.00011 -0.00006 -0.00011 -0.00013 0.00021 -0.00005 0.00016 0.00002 -0.00020 -0.00008 0.00019 0.00000 0.00008 0.00007 -0.00011 0.00004 0.00004 0.00004 -0.00008 0.00010 -0.00001 -0.00009 0.00003 -0.00029 0.00025 0.00003 -0.00014 0.00011 0.00003 -0.00004 0.00002 0.00007 -0.00008 0.00002 0.00008 -0.00013 0.00004 -0.00011 -0.00012 0.00023 0.00002 0.00019 -0.00021 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00082 -0.00104 -0.00105 -0.00054 -0.00076 -0.00077 0.00104 0.00088 0.00082 0.00086 0.00070 0.00065 -0.00140 -0.00152 -0.00145 -0.00118 -0.00129 -0.00123 -0.00007 0.00002 0.00023 0.00032 0.00038 0.00005 0.00007 -0.00025 0.00275 0.00264 0.00270 0.00258 0.00297 0.00285 0.00123 0.00129 0.00120 0.00125 0.00149 0.00154 0.00048 0.00062 0.00038 0.00052 0.00057 0.00071 -0.00039 0.00004 -0.00029 0.00014 -0.00007 0.00012 -0.00012 0.00008 0.00010 0.00003 0.00015 0.00008 -0.00003 0.00007 -0.00016 -0.00006 0.00008 0.00002 0.00021 0.00015 0.00063 0.00026 0.00018 -0.00019 0.00003 0.00006 -0.00016 -0.00014 0.00002 0.00004 -0.00008 -0.00006 -0.00010 -0.00014 -0.00003 -0.00007 -0.00012 -0.00014 -0.00006 -0.00008 -0.00061 -0.00024 -0.00024 0.00012 0.00002 0.00003 -0.00001 0.00001 0.00007 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00002 0.00003 0.00000 0.00006 2.81117 2.80482 2.80358 2.64873 2.63822 1.92535 2.84669 2.08940 2.12554 2.87965 2.09216 2.11787 2.88251 2.09235 2.11778 2.65234 2.68118 2.67649 2.68048 2.67710 2.72015 2.05776 2.66708 2.07067 2.66757 2.07051 2.67341 2.07413 2.67265 2.07428 2.64877 2.05592 2.05793 2.67549 2.07146 2.67485 2.07156 2.67077 2.07134 2.67123 2.07138 2.07107 2.07103 1.97204 1.95831 1.96926 1.92456 2.16932 2.18928 1.97420 1.86110 1.94421 1.92347 1.90204 1.85486 1.97123 1.85746 1.95267 1.90459 1.90778 1.86606 1.97761 1.86230 1.95122 1.90282 1.90636 1.85875 2.12423 1.86469 2.29414 2.09738 2.11159 2.07363 2.10290 2.10617 2.07331 1.88462 2.18063 2.21792 2.10534 2.06846 2.10936 2.10508 2.06684 2.11119 2.10719 2.08493 2.09107 2.10749 2.08536 2.09033 1.87367 2.12580 2.28371 1.87722 2.21317 2.19279 2.09797 2.09259 2.09263 2.09878 2.09193 2.09247 2.09544 2.09291 2.09482 2.09571 2.09247 2.09500 2.08679 2.09857 2.09782 2.08597 2.09899 2.09821 -1.06667 3.09950 1.08289 2.96622 0.84921 -1.16740 2.86726 0.77784 -1.25447 -1.17129 3.02247 0.99017 -1.17868 3.01030 0.98466 2.85277 0.75857 -1.26708 3.12426 -0.00216 -0.01118 -3.13760 0.00410 -3.13648 3.13946 -0.00112 2.16295 -0.99802 -2.03881 1.08340 -0.00976 3.11246 -0.84656 2.33228 1.21553 -1.88881 -3.03252 0.14632 -0.73055 2.45489 1.34041 -1.75734 -2.91818 0.26726 -0.00060 -3.13888 -3.12497 0.01993 -3.10453 0.04526 0.00062 -3.13278 3.10160 -0.04122 -0.00324 3.13713 -3.09717 0.05788 0.00140 -3.12674 3.09307 -0.04924 -0.00541 3.13546 0.00309 3.14150 3.14128 -0.00349 0.00221 3.14130 3.13542 -0.00867 0.00325 -3.13977 3.13104 -0.01198 0.00305 3.14001 -3.13732 -0.00036 0.00480 3.14096 -3.13607 0.00008 -0.00435 3.14038 3.13611 -0.00235 -0.00242 3.14159 -3.14152 0.00249 -0.00389 3.14129 3.13913 0.00112 -0.00018 3.13899 -3.13714 0.00203 -0.00010 3.13791 -3.13624 0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.008603 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.248755e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 3 4 5 6 14 28 6 22 23 7 24 25 8 26 27 9 10 12 11 13 15 29 16 30 17 31 18 32 19 33 15 34 35 20 36 21 37 20 38 21 39 40 41 1.4875 1.4841 1.4835 1.4017 1.3961 1.0188 1.5064 1.1057 1.1247 1.5239 1.1072 1.1207 1.5254 1.1072 1.1207 1.4035 1.4188 1.4163 1.4184 1.4167 1.4395 1.0889 1.4114 1.0958 1.4116 1.0957 1.4147 1.0976 1.4143 1.0976 1.4017 1.0879 1.089 1.4158 1.0962 1.4155 1.0962 1.4133 1.0961 1.4135 1.0961 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 6 6 14 1 1 1 6 6 22 1 1 1 7 7 24 1 1 1 8 8 26 2 2 3 4 4 10 5 5 11 6 6 15 7 7 16 8 8 17 7 7 18 8 8 19 2 2 15 9 9 14 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 14 28 28 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 3 9 9 10 12 12 11 13 13 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 15 34 34 14 35 35 20 36 36 21 37 37 20 38 38 21 39 39 18 40 40 19 41 41 112.9933 112.2015 112.8404 110.2597 124.3004 125.4389 113.1192 106.6427 111.3984 110.1881 108.9831 106.2694 112.9462 106.4313 111.8871 109.1125 109.3111 106.9078 113.3077 106.7134 111.8012 109.0127 109.2264 106.4942 121.7054 106.8454 131.4421 120.1685 120.9829 118.8151 120.4815 120.6751 118.7971 107.979 124.9577 127.0631 120.6254 118.5221 120.851 120.6106 118.4237 120.9611 120.7292 119.4623 119.8085 120.7458 119.4896 119.7645 107.3598 121.8063 130.8338 107.5555 126.7945 125.6498 120.2044 119.8977 119.8978 120.2506 119.8608 119.8886 120.0606 119.9158 120.0231 120.0766 119.8894 120.0332 119.5649 120.2375 120.1975 119.5183 120.2617 120.2198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 14 14 28 28 6 6 28 28 1 1 22 22 23 23 1 1 24 24 25 25 1 1 26 26 27 27 2 2 3 3 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 29 29 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 2 2 34 34 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 8 26 27 8 26 27 3 9 3 9 15 34 15 34 2 9 2 9 2 9 10 12 10 12 10 12 11 13 11 13 11 13 15 29 15 29 16 30 16 30 18 32 18 32 17 31 17 31 19 33 19 33 14 35 14 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 9 35 9 35 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 -61.0689 177.648 62.1049 169.9831 48.7001 -66.843 164.2226 44.5164 -71.9226 -67.1591 173.1347 56.6956 -67.453 172.5645 56.5 163.5193 43.5368 -72.5278 179.0113 -0.1244 -0.6536 -179.7893 0.2133 -179.71 179.8736 -0.0497 123.7699 -57.3336 -116.9699 61.9266 -0.729 178.1675 -48.5753 133.556 69.5758 -108.293 -173.836 8.2953 -41.8851 140.6189 76.7781 -100.7179 -167.2321 15.2719 -0.0117 -179.8467 -179.0308 1.1343 -177.8723 2.5858 0.0423 -179.4996 177.7026 -2.3635 -0.1944 179.7394 -177.4533 3.3121 0.0892 -179.1454 177.2154 -2.8223 -0.3222 179.6401 0.141 179.9802 179.9715 -0.1893 0.1243 179.9802 179.6555 -0.4887 0.1848 -179.8982 179.3998 -0.6832 0.1802 179.917 -179.7535 -0.0166 0.2817 179.9718 -179.6804 0.0096 -0.2142 179.9443 179.6996 -0.1419 -0.1397 179.9983 -179.9955 0.1425 -0.2272 179.9815 179.8558 0.0646 -0.0113 179.8508 -179.7478 0.1142 -0.0041 179.7873 -179.6936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 AuxInfo=1/0/N:20,21,16,18,17,19,15,10,12,11,13,9,14,4,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:41NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s6;s7;s8;s7;s8;s2;s9s14;s10;s11;s12;s13;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596015 0.000000 1.503781 2.536959 0.000000 1.501650 3.650106 2.479188 0.000000 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5.186685 5.478265 4.658003 6.322062 7.390264 7.419489 4.257414 2.748011 5.324987 5.959165 7.991097 8.863566 2.748423 0.000000 5.050668 7.533721 6.340049 4.726087 5.416295 6.490010 3.449528 5.918625 6.122883 2.176213 5.430162 3.916721 7.201018 7.849020 7.049827 1.096169 6.373606 3.438567 7.939082 2.180200 7.580221 6.757162 7.151178 4.990760 5.596174 4.722892 6.368081 8.151985 5.505638 2.519708 4.559548 5.014278 7.783919 8.751510 7.323200 0.000000 5.018595 7.282799 5.325101 6.319696 4.730770 5.925317 6.480770 3.449058 5.690823 5.838898 2.176087 7.636078 3.915989 7.860065 7.009053 6.513920 1.096226 8.169578 3.438105 7.670370 2.179853 4.566911 6.228289 6.747935 7.114028 5.048499 5.590621 7.890151 4.850475 5.065690 2.521153 8.293313 5.013620 8.925640 7.447155 6.365272 0.000000 5.803283 8.282348 7.139132 4.737170 5.808919 7.660377 3.450812 7.004847 8.023430 3.919313 7.416136 2.179373 7.965674 8.975685 8.836553 3.439753 8.657979 1.096110 9.134383 2.179251 9.448677 7.883620 7.336922 5.296000 4.724861 4.885884 6.100695 8.412168 7.932811 5.014935 6.939677 2.506990 7.959446 9.665890 9.441619 4.346665 9.148204 0.000000 5.850389 8.264237 5.915601 7.159582 4.734303 7.192966 7.678622 3.450770 7.788127 7.800250 3.919233 8.434022 2.178753 9.355291 9.117062 8.643439 3.439300 9.224853 1.096133 9.324167 2.179589 5.056956 6.115159 7.925840 7.336772 5.234595 4.729926 8.360669 7.459697 7.452124 5.014703 8.603007 2.505481 10.304214 9.926014 8.964001 4.346519 9.936728 0.000000 6.213695 8.831651 7.629383 5.465652 6.325862 7.972370 3.942379 7.152699 7.923326 3.444511 7.085241 3.444169 8.270305 9.300046 8.783135 2.183678 8.137228 2.181000 9.188951 1.095962 9.133013 8.211348 8.167278 5.898045 5.938899 5.375870 6.996267 9.233148 7.529493 4.357388 6.419010 4.349014 8.581014 10.097475 9.172898 2.514114 8.344174 2.513000 10.100440 0.000000 6.226969 8.523053 6.343059 7.632366 5.467474 7.281116 7.972064 3.942930 7.419705 7.652078 3.445035 8.957364 3.444250 9.331875 8.743041 8.372763 2.183621 9.586160 2.181428 9.320487 1.095939 5.390410 6.931973 8.235258 8.151134 5.894229 5.939109 8.902376 6.802275 7.055848 4.358604 9.404939 4.348755 10.348826 9.331432 8.391477 2.514049 10.444353 2.513769 10.007725 0.000000 0.2765910 0.2464170 0.1546004 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= 245 245 245 245 245 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= 13861 NPrTT= 70626 LenC2= 12280 LenP2D= 38830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.81D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -844.008931539328 -844.117146559106 -0.108215019778 -844.297560357158 -0.180413798053 -844.043913258909 0.253647098249 -844.310693679469 -0.266780420560 -844.338205709415 -0.027512029946 -844.338269178897 -0.000063469482 -844.338274334984 -0.000005156086 -844.338092909233 0.000181425750 -844.338092685748 0.000000223485 -844.338093318996 -0.000000633248 -844.338093398591 -0.000000079595 -844.338093410030 -0.000000011439 -844.338093410443 -0.000000000413 -844.338093410557 -0.000000000114 -844.338093410541 0.000000000016 -844.338093411 16 8.405485506982e+02 -5.041422294678e+03 1.816629691135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18430597e-01 1.63978593e-01 -9.56930430e-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 7 7 6 6 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 0.000117530 0.000598282 -0.017133753 0.003691045 0.000487300 0.029049958 -0.007679547 -0.010123365 0.014324441 -0.002747675 0.008937533 0.013347663 0.011806115 -0.002140726 0.010893569 -0.001645507 0.004658520 -0.008948927 -0.006454527 0.007107669 -0.008717869 0.006862478 0.002708463 -0.009838186 -0.000492931 0.003020413 -0.006016071 -0.004819764 0.003428527 0.005937462 0.006400810 0.002423551 0.005200166 0.000896774 0.000321372 -0.002664371 -0.000506057 -0.000715420 -0.002637394 -0.001328988 -0.005616648 -0.003793885 -0.000253271 -0.000606443 -0.003707986 0.000182338 -0.001821434 0.009624330 -0.000114600 0.000372719 0.009676981 0.007299228 -0.004382196 -0.006957837 -0.008277527 -0.004368154 -0.005665752 0.007560348 -0.006420280 0.002980442 -0.008578604 -0.003778472 0.004548443 0.007708452 0.000422928 -0.005600776 0.002031871 0.000673943 -0.005035855 -0.005020687 -0.005859657 -0.002608709 -0.001065481 -0.002259630 -0.004318295 -0.003309122 0.006781709 -0.001521032 -0.001951526 0.002349306 -0.003386871 -0.002477410 -0.000126150 -0.016986105 -0.000845756 -0.009312880 0.008293048 -0.002365230 0.001552329 0.000979986 0.002500476 0.001495056 0.000372670 -0.001646514 0.001962065 -0.005974145 0.001394066 0.000690535 -0.006291219 0.001242724 0.010228414 -0.005327490 0.003062476 0.008541580 0.009729763 0.000665054 -0.001126983 0.004974395 -0.000417101 -0.000126893 0.005098269 0.003518794 -0.002441216 -0.003339058 -0.004307331 -0.001912904 -0.002661424 0.004156198 -0.003626997 0.001631276 -0.004791623 -0.001995769 0.002470145 0.029049958 0.006193368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.345768140073 -844.345889692968 -0.000121552896 -844.345889596572 0.000000096396 -844.345883141072 0.000006455500 -844.345882620732 0.000000520340 -844.345883579627 -0.000000958895 -844.345883627729 -0.000000048103 -844.345883634717 -0.000000006988 -844.345883635194 -0.000000000476 -844.345883635225 -0.000000000032 -844.345883635225 0.000000000001 -844.345883635 11 8.398691464463e+02 -5.016275761354e+03 1.804409454591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -14.039154 -13.993524 -9.928365 -9.922946 -9.920880 -9.920116 -9.916454 -9.909162 -9.908935 -9.902583 -9.902553 -9.901405 -9.901283 -9.901005 -9.900960 -9.900888 -9.900671 -9.896100 -9.895609 -9.882412 -9.878858 -0.888991 -0.843216 -0.772305 -0.768243 -0.697180 -0.696984 -0.693623 -0.668992 -0.668086 -0.665538 -0.619093 -0.611159 -0.557996 -0.540119 -0.539911 -0.530064 -0.522715 -0.511871 -0.501613 -0.464475 -0.457595 -0.453663 -0.423980 -0.416543 -0.413248 -0.400645 -0.393217 -0.391438 -0.387461 -0.378197 -0.368397 -0.366274 -0.360675 -0.353564 -0.346452 -0.344435 -0.338990 -0.335034 -0.330843 -0.319810 -0.311959 -0.306739 -0.294889 -0.292717 -0.292412 -0.289651 -0.221815 -0.221469 -0.220095 -0.210580 -0.208942 -0.177272 -0.168523 -0.038444 -0.035220 -0.031894 -0.028882 0.002290 0.038638 0.052839 0.085107 0.088839 0.093447 0.096087 0.099594 0.109642 0.115198 0.118143 0.126134 0.132928 0.135543 0.138772 0.141278 0.143087 0.146606 0.152755 0.154595 0.160297 0.167203 0.170019 0.173055 0.181152 0.188226 0.189801 0.195415 0.198012 0.204094 0.210707 0.220686 0.224341 0.235296 0.244292 0.246405 0.253556 0.268866 0.273724 0.280322 0.286429 0.289046 0.292834 0.296255 0.302961 0.308360 0.313072 0.318308 0.323639 0.335321 0.343036 0.345242 0.348924 0.352214 0.358643 0.365101 0.367538 0.367848 0.372098 0.374362 0.377170 0.382766 0.387145 0.392585 0.398968 0.406219 0.409386 0.410058 0.413091 0.419409 0.422540 0.433014 0.434685 0.440875 0.446000 0.447337 0.456530 0.458667 0.466738 0.469974 0.477203 0.491926 0.500394 0.511599 0.530904 0.535483 0.550610 0.562213 0.572809 0.592315 0.608566 0.619357 0.621560 0.623253 0.630012 0.637045 0.640921 0.645505 0.664167 0.670421 0.690036 0.716776 0.719116 0.740626 0.746043 0.769508 0.773341 0.793251 0.823876 0.838691 0.863267 0.879655 0.887964 0.899928 0.909311 0.922005 0.939581 0.943956 0.949380 0.956381 0.961400 0.983176 1.000119 1.018681 1.023750 1.051007 1.054738 1.077461 1.085649 1.100741 1.125272 1.142249 1.146787 1.154805 1.177441 1.180467 1.192530 1.198056 1.227021 1.249791 1.289202 1.295863 1.341672 1.351469 1.385041 1.417361 1.430867 1.493530 1.505223 1.530051 1.565845 22.318090 22.344964 22.420971 22.487987 22.539584 22.546375 22.560423 22.564309 22.600014 22.624718 22.641755 22.654659 22.672210 22.679651 22.695069 22.707409 22.744454 22.784961 22.788978 31.490464 31.545870 22.045351 22.048989 15.957431 15.956302 15.956835 15.956760 15.957292 15.955265 15.955198 15.955979 15.955968 15.956016 15.955908 15.956015 15.956133 15.955090 15.955050 15.954413 15.954374 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0.25943 0.51637 0.25974 0.51636 0.26031 0.51639 0.26016 0.51608 0.25759 0.51609 0.25746 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 N N C C 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 -0.132981 -0.407108 -0.461466 -0.506314 -0.494851 0.378253 0.458577 0.449817 -0.411629 -0.340519 -0.341190 -0.461945 -0.458213 -0.253879 -0.271569 -0.232106 -0.235476 -0.220343 -0.219430 -0.244233 -0.244820 0.255233 0.172244 0.255186 0.188621 0.250620 0.191622 0.298160 0.249029 0.245556 0.249469 0.230886 0.230697 0.246592 0.239820 0.224236 0.223892 0.223337 0.223452 0.226329 0.226446 0.00000 -9.83531539e-02 2.21423361e-01 -9.58767801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2500 0.5628 -2.4369 2.5136 -123.0288 -120.6046 -109.4011 -0.2315 1.2151 -8.2307 -5.3507 -2.9264 8.2771 -0.2315 1.2151 -8.2307 -5.6803 65.6052 6.6002 4.6318 -65.6111 -4.2910 -0.9910 5.4768 -30.2085 6.6540 -4637.6586 -4053.8622 -929.3054 -101.8140 101.3557 -64.3753 -139.7059 126.4359 -44.8419 -1434.7547 -885.4728 -784.8672 -36.3119 93.9702 -27.3305 0 -844.3458836 4.308E-9 2.204E-5 -3.9780789,-2.1757077,6.1537866,-0.1721232,0.9034266,-6.1193457 C01 [X(C19H20N2)] -0.0983532 0.2214234 -0.9587678 @ -0.000029584 0.000009549 0.000019239 0.000007296 -0.000012581 0.000064746 -0.000012433 0.000021942 0.000027081 0.000044864 -0.000003226 -0.000006357 -0.000014330 -0.000035633 0.000018647 -0.000023311 -0.000045630 -0.000061073 -0.000023620 0.000004100 -0.000055392 0.000015672 0.000023108 -0.000051236 0.000031064 0.000085015 0.000036135 0.000035537 -0.000022581 0.000046215 -0.000011086 -0.000026504 0.000031094 0.000011445 -0.000003352 0.000034271 -0.000022724 -0.000010125 0.000037176 -0.000004082 0.000062842 0.000008307 -0.000000686 -0.000078676 -0.000000937 -0.000013773 0.000010489 -0.000013617 0.000008091 0.000005171 -0.000007082 -0.000000343 -0.000001451 0.000003143 0.000000240 0.000000130 -0.000001562 -0.000001412 0.000003324 -0.000006026 0.000004355 0.000004746 -0.000001713 -0.000002402 -0.000011282 -0.000020284 0.000008437 0.000006617 -0.000020200 -0.000008441 -0.000009209 -0.000000597 -0.000003563 -0.000006101 0.000006550 0.000017571 0.000018777 0.000003190 0.000001214 -0.000002166 -0.000002729 -0.000010340 -0.000009913 0.000009601 -0.000011173 -0.000018682 -0.000032071 -0.000007378 0.000005737 -0.000014754 0.000002120 0.000001986 -0.000002420 -0.000003153 0.000006612 -0.000003712 0.000011560 -0.000000793 -0.000001370 -0.000003387 -0.000003659 -0.000015796 0.000002484 0.000023197 -0.000024910 0.000001444 0.000002941 -0.000002355 0.000002424 -0.000000312 -0.000002552 -0.000004837 0.000000395 0.000001878 0.000003573 0.000003516 0.000004907 0.000000702 0.000002828 -0.000002938 0.000001965 -0.000001143 -0.000000498 256.2166999999999 AuxInfo=1/0/N:20,21,16,18,17,19,15,10,12,11,13,9,14,4,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:41NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s6;s7;s8;s7;s8;s2;s9s14;s10;s11;s12;s13;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000240948 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,15,10,12,11,13,9,14,4,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:41NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s6;s7;s8;s7;s8;s2;s9s14;s10;s11;s12;s13;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1853.inp" -scrdir="/scratch/" chk=000240948-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 000240948 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 14 14 12 12 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 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 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 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000047 0.078947 0.023857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.605578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.6512563706 250 584 250 74 74 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 0 256.2166999999999 AuxInfo=1/0/N:20,21,16,18,17,19,15,10,12,11,13,9,14,4,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:41NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s6;s7;s8;s7;s8;s2;s9s14;s10;s11;s12;s13;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.619415 0.000000 1.487512 2.540387 0.000000 1.484149 3.741940 2.477929 0.000000 1.483537 4.897962 2.466030 2.472428 0.000000 2.498336 1.401711 1.506419 3.003931 3.810691 0.000000 2.507675 5.095922 3.822916 1.523890 3.064862 4.276913 0.000000 2.513665 5.584437 3.065585 3.821095 1.525399 4.355958 4.308691 0.000000 3.246790 2.252752 2.652906 3.719541 4.597376 1.403521 4.647792 4.930870 0.000000 3.013506 5.598458 4.329135 2.551131 3.595911 4.593435 1.418785 4.444779 4.556269 0.000000 2.981675 5.801623 3.513982 4.310712 2.556142 4.438925 4.605069 1.418428 4.600892 4.302745 0.000000 3.694249 6.161709 4.976400 2.559386 3.922145 5.511380 1.416350 5.254844 5.986211 2.440509 5.728479 0.000000 3.734310 6.494556 4.005504 4.991689 2.557078 5.385430 5.542268 1.416650 6.082970 5.789994 2.440235 6.325110 0.000000 4.664228 1.396100 3.725589 4.688591 6.044778 2.295466 5.846848 6.648845 2.292122 6.132866 6.632874 6.944986 7.641696 0.000000 4.503396 2.254209 3.786160 4.686948 5.912289 2.299811 5.618585 6.336583 1.439461 5.577812 6.034482 6.857775 7.446784 1.401651 0.000000 4.372223 6.959693 5.728130 3.852229 4.728213 5.980798 2.458684 5.466558 5.827864 1.411379 5.229580 2.820556 6.743141 7.403075 6.774434 0.000000 4.355706 6.852108 4.673959 5.716018 3.856051 5.508572 5.981555 2.458409 5.533918 5.555980 1.411629 7.079811 2.819771 7.602111 6.917637 6.341575 0.000000 4.871118 7.423615 6.236190 3.861200 4.985761 6.715613 2.460745 6.148763 7.006854 2.823214 6.459371 1.414730 7.213149 8.091657 7.865343 2.444703 7.717477 0.000000 4.906260 7.453930 5.059394 6.249670 3.859884 6.302255 6.732922 2.460867 6.822177 6.776673 2.823114 7.573042 1.414336 8.502865 8.185121 7.640321 2.444041 8.360306 0.000000 5.148505 7.772578 6.555228 4.369744 5.327996 6.917757 2.846418 6.243854 6.943527 2.450936 6.247167 2.449905 7.403415 8.296265 7.832789 1.415809 7.392035 1.413313 8.393792 0.000000 5.160999 7.616307 5.343011 6.557557 4.371607 6.359246 6.923071 2.846991 6.587580 6.682095 2.451434 7.904821 2.449962 8.488637 7.952656 7.470102 1.415481 8.587029 1.413545 8.392737 0.000000 2.092212 3.241984 1.105691 3.400623 2.584622 2.154410 4.587740 2.588730 3.015191 4.906713 2.939116 5.771376 3.355093 4.321869 4.232414 6.256211 3.885825 6.960009 4.215123 7.170551 4.441554 0.000000 2.167625 2.612184 1.124748 2.786233 2.809980 2.153291 4.258602 3.585466 3.510254 5.044261 4.342977 5.189317 4.247793 3.979891 4.400599 6.426364 5.469982 6.544829 5.399789 7.077019 5.929044 1.784495 0.000000 2.087604 3.011174 2.566265 1.107155 3.392927 2.490144 2.157053 4.593065 3.073757 2.908653 4.895372 3.194860 5.800109 3.767834 3.803637 4.209209 6.257101 4.414748 6.992403 4.825864 7.191407 3.598199 2.922816 0.000000 2.167683 4.011933 2.870198 1.120732 2.743866 3.560356 2.169759 4.230604 4.527753 3.464406 5.005143 2.633400 5.180344 5.102592 5.374534 4.627518 6.394869 4.045760 6.536541 4.863556 7.059002 3.817383 2.724108 1.789855 0.000000 2.090854 5.665217 3.392125 2.558822 1.107245 4.585523 2.568825 2.157151 5.234669 3.067540 2.965474 3.204764 3.140211 6.739394 6.534959 3.982029 4.246775 4.093546 4.372633 4.425426 4.822542 3.627687 3.746889 3.607461 2.840528 0.000000 2.166027 5.044508 2.730951 2.868559 1.120665 4.185328 3.657340 2.169926 5.213506 4.471584 3.459719 4.254267 2.639375 6.324767 6.426172 5.585130 4.623755 5.417101 4.049343 5.995246 4.863847 2.891140 2.607389 3.789602 2.690191 1.785072 0.000000 3.925500 1.018845 2.802338 3.946010 5.044087 2.147657 5.394417 5.835710 3.232764 6.111076 6.273117 6.303897 6.602763 2.153293 3.237923 7.477784 7.347404 7.639169 7.636498 8.155966 7.973585 3.533801 2.437299 3.336875 3.927175 5.836762 4.963676 0.000000 3.287128 3.303551 3.033806 3.933411 4.499680 2.215174 4.589128 4.613479 1.088922 4.194138 4.000479 5.990452 5.831454 3.347585 2.268744 5.367301 4.837563 6.867575 6.440522 6.608256 6.017725 3.171879 4.068395 3.477899 4.892115 5.038291 5.299475 4.248250 0.000000 2.755805 5.127257 3.884368 2.731434 3.532577 3.996870 2.167555 4.114009 3.740706 1.095753 3.703787 3.427132 5.520650 5.567431 4.838711 2.186046 4.893323 3.918866 6.383870 3.449117 6.126432 4.333109 4.777941 2.898705 3.806721 3.280058 4.528619 5.773264 3.219877 0.000000 2.680033 5.407590 3.370065 3.845621 2.737102 4.009435 4.004431 2.166079 3.936495 3.481473 1.095662 5.241033 3.426180 6.090507 5.356043 4.425747 2.187362 5.916122 3.918627 5.576058 3.450044 3.045106 4.356097 4.292485 4.723154 3.001539 3.797325 6.003339 3.215268 2.735530 0.000000 3.978337 6.183093 5.094029 2.763407 4.118831 5.710062 2.177128 5.569566 6.395020 3.435712 6.263851 1.097563 6.493312 7.072801 7.198452 3.918113 7.633306 2.179418 7.824933 3.442787 8.328687 5.945724 5.064917 3.406772 2.368611 3.519455 4.158891 6.146649 6.554998 4.331919 5.902083 0.000000 4.037428 6.678826 4.252192 5.120752 2.758885 5.724706 5.752183 2.177762 6.616523 6.237152 3.435707 6.357955 1.097645 7.931756 7.918370 7.202479 3.917403 7.312251 2.178657 7.697380 3.442611 3.748165 4.208644 5.984683 5.068305 3.317796 2.380723 6.620841 6.513929 6.111861 4.331080 6.344030 0.000000 5.645232 2.175718 4.679587 5.538505 7.009575 3.322954 6.695129 7.667991 3.362844 7.052036 7.704742 7.691801 8.613262 1.087940 2.267690 8.285875 8.665972 8.839310 9.489104 9.107817 9.516584 5.291146 4.766311 4.574848 5.827535 7.699107 7.200563 2.562003 4.395471 6.549575 7.176420 7.734866 8.838043 0.000000 5.422867 3.306631 4.810507 5.569308 6.829397 3.353571 6.333134 7.177883 2.266231 6.112827 6.715757 7.568947 8.320588 2.220327 1.089013 7.182976 7.501633 8.460031 8.973213 8.293322 8.607276 5.186686 5.478266 4.658003 6.322062 7.390263 7.419489 4.257414 2.748012 5.324987 5.959165 7.991097 8.863566 2.748423 0.000000 5.050667 7.533722 6.340050 4.726088 5.416294 6.490010 3.449528 5.918626 6.122883 2.176213 5.430163 3.916721 7.201017 7.849021 7.049828 1.096170 6.373606 3.438567 7.939082 2.180200 7.580221 6.757162 7.151178 4.990760 5.596174 4.722892 6.368081 8.151985 5.505638 2.519708 4.559548 5.014279 7.783919 8.751510 7.323200 0.000000 5.018595 7.282800 5.325101 6.319696 4.730770 5.925317 6.480770 3.449058 5.690823 5.838898 2.176087 7.636079 3.915990 7.860065 7.009054 6.513921 1.096226 8.169579 3.438105 7.670371 2.179853 4.566912 6.228289 6.747935 7.114028 5.048499 5.590621 7.890151 4.850474 5.065691 2.521153 8.293313 5.013620 8.925639 7.447155 6.365272 0.000000 5.803283 8.282349 7.139132 4.737171 5.808919 7.660378 3.450813 7.004848 8.023430 3.919312 7.416137 2.179373 7.965674 8.975685 8.836554 3.439754 8.657980 1.096110 9.134384 2.179252 9.448677 7.883621 7.336923 5.296000 4.724861 4.885885 6.100695 8.412168 7.932811 5.014935 6.939677 2.506990 7.959446 9.665890 9.441619 4.346665 9.148205 0.000000 5.850390 8.264237 5.915601 7.159583 4.734304 7.192967 7.678623 3.450771 7.788127 7.800250 3.919233 8.434023 2.178754 9.355292 9.117063 8.643440 3.439300 9.224854 1.096133 9.324168 2.179589 5.056956 6.115159 7.925840 7.336773 5.234595 4.729927 8.360669 7.459698 7.452125 5.014704 8.603008 2.505482 10.304215 9.926014 8.964001 4.346520 9.936729 0.000000 6.213695 8.831652 7.629383 5.465653 6.325862 7.972370 3.942380 7.152699 7.923326 3.444511 7.085241 3.444169 8.270304 9.300046 8.783136 2.183678 8.137228 2.180999 9.188951 1.095962 9.133013 8.211348 8.167278 5.898045 5.938899 5.375871 6.996268 9.233148 7.529493 4.357388 6.419009 4.349015 8.581014 10.097476 9.172899 2.514114 8.344174 2.513000 10.100440 0.000000 6.226969 8.523054 6.343060 7.632367 5.467475 7.281116 7.972064 3.942930 7.419705 7.652078 3.445035 8.957365 3.444250 9.331875 8.743042 8.372763 2.183622 9.586160 2.181428 9.320487 1.095939 5.390410 6.931973 8.235259 8.151135 5.894229 5.939109 8.902376 6.802276 7.055849 4.358605 9.404940 4.348755 10.348826 9.331432 8.391478 2.514049 10.444353 2.513769 10.007725 0.000000 C19H20N2 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 0 256.2166999999999 AuxInfo=1/0/N:20,21,16,18,17,19,15,10,12,11,13,9,14,4,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:41NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s6;s7;s8;s7;s8;s2;s9s14;s10;s11;s12;s13;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2765910 0.2464170 0.1546004 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= 13861 NPrTT= 70626 LenC2= 12280 LenP2D= 38830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.81D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -844.034831718981 -844.134361133809 -0.099529414829 -844.306088044635 -0.171726910826 -844.055557025794 0.250531018841 -844.318471567989 -0.262914542195 -844.345673927213 -0.027202359224 -844.345735707278 -0.000061780065 -844.345740234240 -0.000004526962 -844.345907495085 -0.000167260845 -844.345907326851 0.000000168234 -844.345907884597 -0.000000557747 -844.345907955652 -0.000000071054 -844.345907965944 -0.000000010292 -844.345907966417 -0.000000000473 -844.345907966505 -0.000000000088 -844.345907966494 0.000000000010 -844.345907966 16 8.398690948164e+02 -5.016275760318e+03 1.804409501164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129562. 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= 31375 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= 1.30D-14 1.00D-09 XBig12= 4.12D+02 7.54D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.70D+01 1.73D+00. 123 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 3.91D-01 7.03D-02. 123 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.40D-05 6.65D-04. 75 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.73D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.87D-12 8.25D-08. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 9.28D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.872 0.017 204.602 -4.532 -0.851 205.378 353.850 -1.133 324.330 -14.093 -3.632 449.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4056.300S 2018-01-21T23:18:49.000+01:00 -14.03916 -13.99354 -9.92836 -9.92295 -9.92089 -9.92011 -9.91645 -9.90916 -9.90893 -9.90258 -9.90256 -9.90140 -9.90128 -9.90100 -9.90096 -9.90088 -9.90067 -9.89610 -9.89560 -9.88240 -9.87886 -0.88899 -0.84322 -0.77231 -0.76824 -0.69718 -0.69698 -0.69362 -0.66899 -0.66808 -0.66554 -0.61909 -0.61116 -0.55800 -0.54012 -0.53991 -0.53006 -0.52271 -0.51187 -0.50161 -0.46448 -0.45760 -0.45366 -0.42398 -0.41654 -0.41325 -0.40064 -0.39322 -0.39144 -0.38746 -0.37820 -0.36840 -0.36627 -0.36067 -0.35356 -0.34645 -0.34443 -0.33899 -0.33503 -0.33084 -0.31981 -0.31196 -0.30674 -0.29489 -0.29272 -0.29241 -0.28965 -0.22181 -0.22147 -0.22010 -0.21058 -0.20894 -0.17727 -0.16853 -0.03844 -0.03522 -0.03189 -0.02888 0.00229 0.03864 0.05284 0.08511 0.08884 0.09345 0.09609 0.09959 0.10964 0.11520 0.11814 0.12613 0.13293 0.13555 0.13877 0.14128 0.14309 0.14661 0.15275 0.15459 0.16030 0.16720 0.17002 0.17306 0.18115 0.18823 0.18981 0.19541 0.19801 0.20410 0.21070 0.22069 0.22435 0.23531 0.24429 0.24640 0.25356 0.26886 0.27372 0.28033 0.28643 0.28906 0.29285 0.29626 0.30295 0.30836 0.31307 0.31830 0.32365 0.33532 0.34304 0.34525 0.34893 0.35223 0.35864 0.36511 0.36754 0.36784 0.37209 0.37437 0.37717 0.38277 0.38714 0.39263 0.39898 0.40622 0.40942 0.41007 0.41308 0.41944 0.42255 0.43302 0.43468 0.44085 0.44601 0.44733 0.45654 0.45866 0.46674 0.46997 0.47721 0.49192 0.50040 0.51160 0.53091 0.53548 0.55060 0.56221 0.57282 0.59232 0.60856 0.61935 0.62156 0.62324 0.62999 0.63704 0.64094 0.64551 0.66415 0.67042 0.68999 0.71677 0.71910 0.74062 0.74605 0.76950 0.77335 0.79324 0.82387 0.83871 0.86326 0.87964 0.88796 0.89993 0.90931 0.92201 0.93958 0.94396 0.94938 0.95639 0.96139 0.98319 1.00012 1.01868 1.02376 1.05100 1.05472 1.07744 1.08565 1.10076 1.12527 1.14225 1.14679 1.15480 1.17745 1.18047 1.19253 1.19806 1.22700 1.24980 1.28922 1.29586 1.34168 1.35147 1.38503 1.41736 1.43088 1.49352 1.50522 1.53003 1.56583 22.31809 22.34496 22.42097 22.48799 22.53958 22.54637 22.56043 22.56431 22.60002 22.62472 22.64176 22.65466 22.67221 22.67965 22.69507 22.70741 22.74446 22.78496 22.78898 31.49046 31.54585 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 N N C C 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 -0.132936 -0.407178 -0.461454 -0.506347 -0.495051 0.378408 0.458798 0.449908 -0.411729 -0.340594 -0.341213 -0.462039 -0.458125 -0.253856 -0.271606 -0.232130 -0.235490 -0.220359 -0.219448 -0.244204 -0.244823 0.255249 0.172234 0.255186 0.188583 0.250662 0.191653 0.298169 0.249053 0.245560 0.249437 0.230913 0.230677 0.246601 0.239833 0.224256 0.223879 0.223329 0.223450 0.226305 0.226440 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 N N C C C C C C C C C C C C C C C C C C C -0.132936 -0.109010 -0.033971 -0.062577 -0.052737 0.378408 0.458798 0.449908 -0.162676 -0.095034 -0.091776 -0.231126 -0.227449 -0.007255 -0.031772 -0.007874 -0.011611 0.002970 0.004002 -0.017900 -0.018383 0.00000 3.88023642e-02 2.10824593e-01 -9.65379877e-01 2.18871774e+02 1.69625890e-02 2.04602009e+02 -4.53222335e+00 -8.51283321e-01 2.05377977e+02 -4.7949 -0.0008 -0.0007 0.0004 5.8720 9.0861 25.0079 26.7448 28.2332 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 24.9136 26.4794 28.1725 34.1681 35.2117 38.7487 92.3108 116.4751 122.8073 191.4152 202.8935 241.1501 307.4178 313.4236 318.7016 332.3977 404.9301 405.7709 413.5523 429.5071 474.3220 498.7343 575.8365 594.1392 612.8330 615.9130 617.0649 618.5864 641.4158 703.0364 705.6171 708.7714 732.6904 742.9295 754.3306 799.2956 806.3098 817.9708 846.5880 855.6911 857.7468 869.2507 876.0321 912.7910 916.1840 951.2537 959.4540 978.5188 979.1875 981.7877 984.3487 989.8131 991.4059 997.0718 998.0296 1025.7510 1026.0341 1033.2397 1076.7471 1080.2157 1087.1595 1111.0266 1118.6678 1130.9725 1169.3445 1170.2128 1179.3725 1181.5618 1207.5675 1213.4623 1214.8062 1234.6313 1242.5144 1246.7345 1283.8239 1314.5072 1319.5316 1357.4542 1361.6562 1368.9182 1385.6663 1390.4634 1398.5869 1429.1755 1439.0734 1441.7247 1464.5041 1465.6521 1469.9683 1471.8838 1482.5642 1483.2583 1569.4917 1593.5806 1594.0445 1614.1502 1614.6045 2802.9150 2839.7624 2850.9728 3004.2116 3006.1437 3018.7289 3111.7818 3112.2676 3122.8657 3123.1999 3135.8208 3136.2372 3147.6648 3148.4427 3161.6372 3162.0999 3204.8372 3220.3428 3242.1142 3592.7760 3.8696 3.9177 4.0742 4.7732 4.4038 4.3304 4.6139 3.6653 3.8469 4.6583 4.7329 5.0653 4.2569 2.4070 2.3555 2.0754 2.8492 2.8611 3.5402 3.6165 3.1643 3.5902 1.5713 4.7821 4.2036 3.4167 6.2368 3.7431 2.6868 2.0198 1.9504 1.2981 2.3069 1.9275 1.7587 1.4561 3.1477 3.6181 3.8113 1.2712 1.2490 1.3442 5.3497 1.3751 1.3935 2.6335 1.8632 1.5370 1.4074 1.7436 1.8532 6.0335 4.0765 1.4315 1.3966 2.1269 2.1501 1.3120 1.6046 1.6064 1.9787 2.1489 2.3341 1.4218 1.0608 1.0569 1.1099 1.1115 2.0501 1.9532 1.8367 1.2776 1.5105 2.1593 1.4296 1.3528 1.3092 1.4915 1.7743 1.6603 5.9889 3.5748 2.7678 3.0117 2.1237 2.1384 5.2970 1.1432 1.1373 1.1634 2.1555 2.0040 4.1733 6.1788 6.1371 6.1602 6.1486 1.0722 1.0720 1.0703 1.0855 1.0857 1.0847 1.0869 1.0869 1.0861 1.0862 1.0916 1.0916 1.0953 1.0952 1.1013 1.1012 1.0904 1.0977 1.1078 1.0809 0.0014 0.0016 0.0019 0.0033 0.0032 0.0038 0.0232 0.0293 0.0342 0.1006 0.1148 0.1736 0.2370 0.1393 0.1410 0.1351 0.2753 0.2776 0.3567 0.3931 0.4194 0.5261 0.3070 0.9946 0.9302 0.7636 1.3992 0.8439 0.6513 0.5882 0.5721 0.3842 0.7296 0.6268 0.5896 0.5481 1.2057 1.4263 1.6094 0.5484 0.5414 0.5984 2.4189 0.6750 0.6892 1.4040 1.0105 0.8671 0.7951 0.9902 1.0580 3.4828 2.3607 0.8385 0.8196 1.3185 1.3336 0.8253 1.0961 1.1044 1.3779 1.5629 1.7209 1.0715 0.8546 0.8528 0.9096 0.9143 1.7613 1.6945 1.5970 1.1474 1.3739 1.9775 1.3883 1.3772 1.3431 1.6193 1.9383 1.8331 6.7751 4.0722 3.1898 3.6244 2.5913 2.6188 6.6936 1.4469 1.4479 1.4849 2.7914 2.5977 6.0569 9.2448 9.1879 9.4565 9.4441 4.9630 5.0934 5.1255 5.7721 5.7806 5.8236 6.2009 6.2032 6.2408 6.2424 6.3242 6.3258 6.3937 6.3962 6.4859 6.4876 6.5988 6.7074 6.8609 8.2203 0.9228 0.5449 0.0481 0.2705 0.4434 0.2836 0.1163 1.2682 1.8395 1.7949 1.4667 0.5539 2.1475 3.0000 2.7036 5.1265 0.2144 0.2138 2.5090 3.8742 7.5760 8.5843 57.0646 0.8620 3.5031 0.2478 0.1871 5.0763 8.8370 6.6717 57.0545 129.7624 2.4813 45.9917 81.0841 54.7462 4.4298 4.6329 13.0524 0.0631 0.0450 1.0828 4.5489 4.1349 5.4667 22.8107 19.0954 6.9020 0.6513 14.5971 11.1078 0.3183 0.7724 4.8934 3.8811 14.9217 7.9425 17.6513 6.4949 17.2307 34.0884 33.0030 23.7948 5.7887 0.4739 0.1064 2.7758 0.9448 1.3412 0.1440 4.7173 11.8599 17.1143 16.3587 17.8678 8.4102 1.0702 5.3729 4.7612 22.1066 3.1295 2.4739 8.8258 5.2959 5.9834 11.1600 6.8906 7.4576 7.5425 3.0160 11.4975 16.6213 2.2446 0.1752 1.3727 7.5977 6.7732 94.9345 34.2474 171.8793 7.7668 10.2393 13.8348 7.5627 8.7979 0.0244 0.1455 8.6848 34.9835 37.5349 39.4929 26.5919 21.2022 7.0561 4.0204 3.6806 37.2496 7 7 6 6 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 -0.01 0.03 0.00 0.16 -0.07 -0.01 -0.02 0.03 0.02 0.00 0.05 0.02 0.00 0.04 -0.03 -0.02 0.04 0.01 -0.02 0.04 0.01 0.01 -0.01 -0.02 -0.15 0.12 0.01 0.07 0.10 0.03 0.04 -0.12 0.00 -0.13 -0.04 -0.01 0.00 0.05 -0.02 0.14 -0.05 -0.02 -0.05 0.07 0.00 0.04 0.09 0.03 0.06 -0.18 0.01 -0.15 -0.06 -0.02 0.01 0.01 -0.01 -0.07 0.00 0.00 0.04 -0.11 0.01 -0.01 0.03 0.04 -0.04 0.03 0.02 -0.01 0.04 0.04 0.01 0.06 0.02 0.02 0.04 -0.07 -0.01 0.07 -0.02 0.28 -0.14 -0.02 -0.30 0.22 0.03 0.15 0.17 0.05 0.06 -0.17 0.00 -0.19 -0.09 -0.03 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