Gaussian 09 GINC-KIMIK2022 CBGUSER 000269363 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17879999999985 0 1 AuxInfo=1/0/N:21,12,10,11,16,17,18,19,8,9,13,15,20,14,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,16.1,19.1/rA:40OO1ONNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4;s7;s7;s8;s9;s10s11;s6s7;s2s4s5;s5;s15;s15;s16;s17;s3s18s19;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18148.inp" -scrdir="/scratch/" chk=000269363.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 000269363 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 21 21 21 4 32 14 20 21 7 14 14 15 33 13 8 9 13 10 22 23 11 24 25 12 26 27 12 28 29 30 31 16 17 18 34 19 35 20 36 20 37 38 39 40 1.4054 1.0162 1.2171 1.3786 1.4478 1.5104 1.4668 1.3963 1.4375 1.029 1.1534 1.5503 1.5463 1.4851 1.5315 1.1066 1.1112 1.5318 1.1093 1.1138 1.5337 1.1083 1.1072 1.5334 1.1076 1.1086 1.1073 1.1065 1.4148 1.4024 1.3868 1.0895 1.3974 1.0967 1.4123 1.0888 1.3987 1.0863 1.0981 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 20 1 1 7 14 14 15 4 4 4 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 2 2 4 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 38 38 39 1 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 32 21 7 14 14 15 33 33 8 9 13 9 13 13 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 4 5 5 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 38 39 40 39 40 40 109.3341 117.687 112.2036 111.9721 120.5819 124.4342 118.3608 116.4142 107.3582 108.595 109.879 111.1395 109.5566 110.2581 111.388 110.7037 108.4381 110.6066 110.1974 105.3116 111.2796 109.0184 110.4326 110.3661 110.1011 105.4811 111.329 110.1761 109.4276 109.9122 110.0304 105.8179 111.7978 109.2109 109.9596 110.0301 109.9456 105.7144 110.985 109.9236 109.9541 109.9099 109.9465 106.0018 120.7038 125.8864 113.306 116.8874 122.6043 120.4946 119.8639 120.5997 119.5364 119.945 120.5708 119.4837 119.0569 121.5694 119.3736 119.0764 119.3318 121.5918 112.5458 125.8918 121.5624 101.7084 110.3804 110.377 110.9633 110.9638 111.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 6 6 13 13 7 7 3 3 -1 -2 180.6486 estimate D2E/DX2|estimate D2E/DX2 179.8775 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 32 32 21 21 20 20 20 1 1 1 14 14 14 1 1 7 7 15 15 33 33 14 14 33 33 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 5 5 17 17 5 5 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 20 20 21 21 21 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 14 18 19 38 39 40 8 9 13 8 9 13 2 5 2 5 2 4 2 4 16 17 16 17 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 3 19 3 19 3 18 3 18 -62.6572 76.5639 179.9937 0.0433 179.9781 62.1537 -62.1984 -46.4168 -166.67 72.6583 178.2969 58.0437 -62.628 -159.0493 24.4443 -23.6701 159.8234 -3.7766 172.5155 -173.2053 3.0868 -169.9724 11.37 -0.3572 -179.0148 -172.9577 63.5313 -51.5294 -54.3338 -177.8448 67.0944 67.7604 -55.7506 -170.8114 171.7497 49.7921 -65.6563 53.8727 -68.0849 176.4667 -67.8132 170.2292 54.7808 55.5651 -66.6435 177.4099 179.1313 56.9228 -59.0239 -64.8332 172.9582 57.0116 -55.0267 -177.0321 67.3931 66.1457 -55.8596 -171.4345 -177.8115 60.1832 -55.3917 -56.1314 65.6702 -177.9998 66.2295 -171.9688 -55.6389 -177.6257 -55.8241 60.5059 55.9918 -65.8178 177.8646 177.5255 55.7159 -60.6016 -66.436 171.7544 55.4368 -178.3587 1.6564 0.329 -179.656 178.3767 -1.8798 -0.2339 179.5097 -0.1954 179.9034 179.7897 -0.1116 0.0093 179.9786 -179.7371 0.2322 -179.9822 -0.0293 -0.0787 179.8742 -179.9302 0.1236 0.1012 -179.845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11137 LenP2D= 35271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.24D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00474 0.00509 0.00606 0.00683 0.01025 0.01061 0.01247 0.01500 0.01603 0.01762 0.01824 0.01949 0.01966 0.01992 0.02045 0.02048 0.02065 0.02085 0.02095 0.02113 0.02156 0.02173 0.03634 0.03857 0.04137 0.04631 0.04754 0.04866 0.04981 0.05096 0.05373 0.05509 0.05743 0.06175 0.06669 0.07954 0.08080 0.08169 0.08202 0.08273 0.08397 0.08588 0.08812 0.09664 0.09931 0.10595 0.12040 0.12165 0.14078 0.14906 0.15914 0.15996 0.16000 0.16000 0.16002 0.16017 0.16107 0.16454 0.16791 0.18185 0.21344 0.22015 0.22099 0.22965 0.23220 0.24098 0.24579 0.25227 0.25471 0.26427 0.26732 0.27961 0.28243 0.28690 0.28875 0.29717 0.31489 0.32107 0.32477 0.32678 0.32751 0.32782 0.32855 0.32876 0.32896 0.32944 0.32973 0.33720 0.33888 0.34105 0.34264 0.34386 0.34788 0.34929 0.35260 0.35444 0.36920 0.39268 0.40253 0.41010 0.41399 0.43000 0.44525 0.44892 0.45467 0.45715 0.46357 0.48095 0.48797 0.52466 0.54478 0.88569 1.21141 RFO step: Lambda=-9.86280003D-08. 1 2 3 0.00081279 0.00000115 0.00000000 0.00000043 0.00000002 0.00000002 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 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 A73 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 2.79075 1.90184 2.39024 2.65495 2.76701 2.83928 2.73429 2.61751 2.69261 1.93688 2.25669 2.95919 2.95472 2.83063 2.91842 2.08343 2.09154 2.92176 2.09317 2.07709 2.91865 2.09466 2.09067 2.91901 2.09060 2.09484 2.09654 2.09068 2.68909 2.67675 2.65169 2.07374 2.66962 2.06263 2.67889 2.06719 2.67526 2.06740 2.07851 2.09322 2.09323 1.86231 2.04737 1.97501 1.97089 2.13637 2.22931 2.00583 2.04793 1.89126 1.93223 1.89597 1.89659 1.90513 1.94185 1.95691 1.92464 1.85357 1.92806 1.92811 1.86923 1.95010 1.85374 1.91337 1.92275 1.93929 1.88147 1.94925 1.91410 1.89471 1.91320 1.92951 1.86089 1.95798 1.88920 1.91094 1.93013 1.91320 1.85963 1.92834 1.90899 1.92360 1.90957 1.92519 1.86707 2.12739 2.20288 1.95149 2.04360 2.15902 2.08053 2.10722 2.09363 2.08234 2.09534 2.08573 2.10211 2.09395 2.11549 2.07374 2.10157 2.06932 2.11230 2.01336 2.18207 2.08775 1.83550 1.94340 1.94362 1.91420 1.91427 1.91149 3.11964 3.08596 -1.19802 1.32337 -3.13752 0.00485 3.14137 1.06936 -1.06961 -0.76303 -2.84133 1.30473 3.06531 0.98701 -1.15011 -2.72845 0.46742 -0.27217 2.92370 0.02854 3.11300 -3.09668 -0.01221 -3.11419 0.03465 0.01068 -3.12366 -3.07633 1.05058 -0.96885 -0.97569 -3.13196 1.13179 1.14491 -1.01136 -3.03079 3.04351 0.94639 -1.08189 0.96844 -1.12869 3.12622 -1.12953 3.05653 1.02825 0.98886 -1.13564 3.12065 -3.13997 1.01871 -1.00819 -1.07494 3.08374 1.05685 -0.98440 -3.11883 1.14375 1.07179 -1.06265 -3.08325 -3.12748 1.02128 -0.99933 -0.95418 1.14885 -3.08633 1.17084 -3.00932 -0.96130 -3.06585 -0.96282 1.08519 0.95594 -1.14674 3.08715 3.06695 0.96427 -1.08503 -1.17092 3.00959 0.96029 -3.13246 0.01080 0.00223 -3.13770 3.13009 -0.01254 -0.00410 3.13645 0.00105 -3.14090 3.14099 -0.00096 0.00274 -3.13950 -3.13781 0.00314 3.13987 -0.00245 -0.00137 3.13949 3.14135 0.00056 0.00043 -3.14037 -0.00009 0.00002 0.00000 -0.00001 -0.00002 0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00007 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00002 0.00008 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 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-0.00041 0.00001 -0.00004 0.00034 0.00051 -0.00005 0.00011 0.00003 0.00004 0.00009 0.00010 0.00005 -0.00006 -0.00012 -0.00023 0.00013 -0.00003 0.00012 -0.00005 -0.00019 -0.00001 -0.00008 0.00011 2.79037 1.90186 2.39022 2.65494 2.76702 2.83922 2.73415 2.61756 2.69264 1.93688 2.25668 2.95921 2.95488 2.83074 2.91846 2.08341 2.09155 2.92174 2.09321 2.07710 2.91860 2.09464 2.09066 2.91896 2.09061 2.09481 2.09654 2.09065 2.68907 2.67675 2.65164 2.07373 2.66959 2.06263 2.67888 2.06717 2.67519 2.06738 2.07851 2.09318 2.09319 1.86269 2.04742 1.97549 1.97102 2.13633 2.22933 2.00583 2.04792 1.89141 1.93213 1.89623 1.89643 1.90506 1.94178 1.95693 1.92469 1.85361 1.92799 1.92810 1.86921 1.95019 1.85370 1.91328 1.92271 1.93928 1.88156 1.94930 1.91405 1.89477 1.91319 1.92944 1.86091 1.95793 1.88930 1.91094 1.93006 1.91321 1.85964 1.92833 1.90901 1.92358 1.90960 1.92514 1.86711 2.12732 2.20282 1.95162 2.04360 2.15907 2.08049 2.10723 2.09361 2.08235 2.09536 2.08575 2.10207 2.09397 2.11549 2.07373 2.10157 2.06930 2.11231 2.01333 2.18211 2.08774 1.83552 1.94336 1.94359 1.91423 1.91429 1.91148 3.12013 3.08613 -1.19874 1.32339 -3.13726 0.00528 3.14099 1.06895 -1.06995 -0.76225 -2.84039 1.30565 3.06519 0.98705 -1.15009 -2.72731 0.46828 -0.27002 2.92557 0.02917 3.11393 -3.09625 -0.01149 -3.11614 0.03232 0.00895 -3.12578 -3.07620 1.05075 -0.96871 -0.97568 -3.13192 1.13181 1.14469 -1.01155 -3.03100 3.04361 0.94650 -1.08182 0.96850 -1.12861 3.12626 -1.12923 3.05685 1.02853 0.98893 -1.13556 3.12071 -3.13988 1.01882 -1.00810 -1.07492 3.08378 1.05686 -0.98447 -3.11886 1.14365 1.07170 -1.06270 -3.08336 -3.12749 1.02130 -0.99936 -0.95419 1.14888 -3.08625 1.17079 -3.00932 -0.96127 -3.06592 -0.96285 1.08520 0.95592 -1.14680 3.08706 3.06698 0.96426 -1.08507 -1.17091 3.00956 0.96023 -3.13281 0.01039 0.00224 -3.13775 3.13043 -0.01203 -0.00416 3.13657 0.00109 -3.14086 3.14108 -0.00086 0.00279 -3.13957 -3.13793 0.00290 3.14000 -0.00249 -0.00125 3.13945 3.14116 0.00056 0.00035 -3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000015 0.005940 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805942e-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 1 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 21 21 21 4 32 14 20 21 7 14 14 15 33 13 8 9 13 10 22 23 11 24 25 12 26 27 12 28 29 30 31 16 17 18 34 19 35 20 36 20 37 38 39 40 1.4768 1.0064 1.2649 1.4049 1.4642 1.5025 1.4469 1.3851 1.4249 1.025 1.1942 1.5659 1.5636 1.4979 1.5444 1.1025 1.1068 1.5461 1.1077 1.0991 1.5445 1.1084 1.1063 1.5447 1.1063 1.1085 1.1094 1.1063 1.423 1.4165 1.4032 1.0974 1.4127 1.0915 1.4176 1.0939 1.4157 1.094 1.0999 1.1077 1.1077 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 20 1 1 7 14 14 15 4 4 4 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 2 2 4 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 38 38 39 1 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 32 21 7 14 14 15 33 33 8 9 13 9 13 13 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 4 5 5 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 38 39 40 39 40 40 106.7025 117.3059 113.1599 112.924 122.4048 127.7303 114.9258 117.3377 108.3611 110.7087 108.6311 108.6665 109.1559 111.2601 112.1227 110.2735 106.2017 110.4696 110.4728 107.0991 111.7322 106.2113 109.6282 110.1654 111.1133 107.8003 111.684 109.6698 108.5591 109.6183 110.5525 106.6213 112.1839 108.2434 109.4889 110.5881 109.6184 106.5491 110.4855 109.3769 110.2144 109.41 110.3054 106.9754 121.8902 126.2155 111.8119 117.0899 123.703 119.2059 120.7347 119.956 119.3092 120.054 119.5037 120.4423 119.9745 121.2089 118.8166 120.411 118.5633 121.0257 115.357 125.0235 119.6195 105.1663 111.3487 111.361 109.6755 109.6793 109.5204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 6 13 7 3 -1 178.7421 -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 32 32 21 21 20 20 20 1 1 1 14 14 14 1 1 7 7 15 15 33 33 14 14 33 33 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 5 5 17 17 5 5 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 20 20 21 21 21 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 14 18 19 38 39 40 8 9 13 8 9 13 2 5 2 5 2 4 2 4 16 17 16 17 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 3 19 3 19 3 18 3 -68.6416 75.8234 -179.7665 0.2777 179.9872 61.2698 -61.2843 -43.7185 -162.7961 74.7555 175.6294 56.5518 -65.8966 -156.3288 26.7813 -15.5945 167.5156 1.635 178.3618 -177.4267 -0.6998 -178.4301 1.9853 0.612 -178.9726 -176.261 60.1938 -55.511 -55.9031 -179.4484 64.8468 65.5985 -57.9468 -173.6516 174.3805 54.224 -61.9877 55.4875 -64.669 179.1193 -64.7175 175.126 58.9143 56.6577 -65.0675 178.8 -179.9071 58.3677 -57.7648 -61.5893 176.6855 60.5531 -56.4017 -178.6958 65.5322 61.4089 -60.8852 -176.6572 -179.1911 58.5148 -57.2573 -54.6706 65.824 -176.8336 67.0843 -172.4211 -55.0787 -175.6604 -55.1658 62.1766 54.7713 -65.7035 176.8807 175.7231 55.2483 -62.1674 -67.0887 172.4366 55.0208 -179.4766 0.6188 0.1275 -179.7771 179.3412 -0.7182 -0.2351 179.7055 0.0604 -179.9603 179.9656 -0.0551 0.1568 -179.8803 -179.7832 0.1797 179.9011 -0.1405 -0.0787 179.8797 179.9863 0.0322 0.0244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17879999999985 AuxInfo=1/0/N:21,12,10,11,16,17,18,19,8,9,13,15,20,14,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,16.1,19.1/rA:40OO1ONNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4;s7;s7;s8;s9;s10s11;s6s7;s2s4s5;s5;s15;s15;s16;s17;s3s18s19;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489273 0.000000 8.130126 6.523864 0.000000 1.405397 2.335837 7.891748 0.000000 2.603379 2.328877 5.582647 2.392063 0.000000 3.818871 3.907003 9.526362 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9.940905 9.522962 10.341841 7.774155 4.967871 2.456606 1.403214 2.831465 0.000000 6.351489 4.297389 2.502195 5.872802 3.780743 7.480633 7.005367 8.339322 7.175344 9.582994 8.591506 9.702429 7.159022 4.468553 2.450805 2.818401 1.412702 2.448987 0.000000 6.766675 5.367405 1.404938 6.555617 4.261738 8.375096 7.838812 9.041806 8.171689 10.391393 9.645752 10.638593 8.045669 5.261707 2.838720 2.442600 2.454512 1.417608 1.415685 0.000000 9.100517 7.157665 1.464240 8.740055 6.550866 10.209308 9.896630 11.217635 10.031054 12.474959 11.422660 12.574188 9.992286 7.353449 5.140133 4.891769 4.304835 3.724213 2.892606 2.450564 0.000000 2.437439 4.909710 10.482091 2.738493 4.851890 3.543774 2.205474 1.102504 3.510319 2.188938 3.981244 3.513449 2.733046 4.145287 6.265996 7.039855 7.132004 8.427047 8.510324 9.089269 11.345128 0.000000 2.947646 4.654423 10.414983 2.638179 4.815181 4.526893 2.155073 1.106797 2.761720 2.192203 3.340055 2.824813 3.423502 4.005873 6.207562 7.049992 6.999337 8.420317 8.384570 9.020426 11.232573 1.777099 0.000000 3.947146 3.263170 9.515324 2.671779 4.447747 4.585808 2.153761 2.760050 1.107660 3.349381 2.190476 2.830144 3.446103 3.284970 5.575395 6.729519 5.898455 7.929100 7.243391 8.160171 10.063350 3.761460 2.515865 0.000000 4.220656 2.222698 8.868047 2.784246 4.189971 3.658031 2.192598 3.502641 1.099150 3.986459 2.196122 3.522393 2.767379 2.828571 5.123426 6.464708 5.113300 7.547525 6.433343 7.540626 9.240827 4.359374 3.758192 1.783091 0.000000 4.578317 5.634619 11.986590 4.235971 6.502794 3.225364 2.864129 2.183145 3.409804 1.108446 2.836438 2.182584 2.754236 5.403181 7.836001 8.873053 8.352621 10.193086 9.749987 10.594512 12.624138 2.515823 3.104289 4.051696 4.247692 0.000000 4.820630 6.436812 12.611656 4.651353 6.972553 4.763921 3.525311 2.167176 3.976301 1.106332 3.503462 2.192973 4.041311 6.008390 8.377079 9.283421 9.064739 10.658604 10.475784 11.206834 13.361749 2.493777 2.514105 4.159808 5.025468 1.776002 0.000000 5.926093 4.724758 11.312599 4.679316 6.532843 4.857360 3.517482 3.963919 2.164568 3.503711 1.106299 2.193569 4.069891 5.192067 7.565466 8.859445 7.586173 9.982851 8.878696 9.998353 11.636069 5.019405 4.149818 2.508866 2.503337 3.853263 4.354340 0.000000 5.318647 4.467743 11.158160 4.254774 6.214604 3.310693 2.858126 3.400075 2.182430 2.836561 1.108540 2.182824 2.780366 4.853161 7.308852 8.601358 7.387710 9.761754 8.717408 9.820071 11.522017 4.246644 4.044519 3.102027 2.515786 2.685994 3.853491 1.775216 0.000000 5.377137 5.724473 12.115926 4.570999 6.768975 5.398285 3.457709 2.844442 2.854403 2.180206 2.180802 1.109440 4.424724 5.632512 8.043084 9.111689 8.481465 10.396951 9.856502 10.739882 12.704566 3.838015 2.664378 2.671366 3.851023 3.093856 2.494866 2.496609 3.094398 0.000000 6.206010 6.385498 13.029481 5.434898 7.700055 5.078804 4.026847 3.514177 3.522068 2.188663 2.189995 1.106339 4.420704 6.451405 8.965414 10.119972 9.290690 11.394230 10.671634 11.651406 13.532296 4.353750 3.844874 3.849233 4.362548 2.492386 2.550872 2.552865 2.493664 1.780888 0.000000 1.006413 3.773612 8.213379 2.011995 2.921055 3.277528 2.724488 3.127850 4.199969 4.468842 5.272848 5.491836 2.772450 2.739185 4.179051 4.821195 5.161019 6.156802 6.430625 6.861155 9.140564 2.604386 3.583156 4.541822 4.493088 4.516603 5.046040 6.237151 5.356298 5.858454 6.428493 0.000000 2.096712 3.221273 6.142251 2.390836 1.024950 5.137042 3.876760 4.624433 4.778027 6.126028 6.241639 6.732879 4.448576 2.041013 2.102885 2.568454 3.399081 3.969014 4.553498 4.785509 7.180761 4.494216 4.555091 4.711531 4.756886 6.461915 6.749479 6.929273 6.578078 6.799292 7.802840 2.527497 0.000000 4.286041 4.911739 4.548307 4.703823 2.639060 7.155549 6.188186 6.929289 6.985308 8.444155 8.489995 9.041423 6.635912 4.021961 2.188305 1.097378 3.445384 2.163525 3.915763 3.433543 5.852411 6.711542 6.787202 6.846172 6.806634 8.763115 9.023681 9.097641 8.809975 9.051723 10.118324 4.533526 2.328388 0.000000 5.057361 2.224641 4.673753 4.216972 2.754766 5.648436 5.103615 6.552655 5.116705 7.655264 6.470951 7.660959 5.248610 2.776095 2.172691 3.437867 1.091498 3.922947 2.179364 3.445134 4.965352 6.877820 6.688860 5.308825 4.301792 7.798555 8.616049 6.748093 6.566066 7.885676 8.587134 5.150464 3.765247 4.347198 0.000000 6.695840 6.445326 2.565493 6.914512 4.609286 9.061609 8.357340 9.282686 8.962302 10.760524 10.486385 11.230996 8.676051 5.916489 3.454774 2.180916 3.925233 1.093911 3.433084 2.168222 4.026156 9.130988 9.161015 8.842217 8.560892 11.030219 11.418271 10.972384 10.747264 11.252833 12.296755 6.838181 4.669792 2.507318 5.016724 0.000000 7.197314 4.712789 2.794011 6.576099 4.661428 7.907343 7.571837 8.987562 7.580200 10.135500 8.914154 10.135812 7.649011 5.134660 3.432126 3.912276 2.161140 3.448452 1.094020 2.190343 2.591215 9.236225 9.071822 7.698134 6.726678 10.262399 11.081242 9.103906 8.983057 10.321926 11.054066 7.244699 5.513930 5.009653 2.488895 4.345706 0.000000 10.070712 8.247393 2.048529 9.773839 7.543331 11.255279 10.960570 12.257853 11.116682 13.537704 12.516740 13.656171 11.055479 8.405299 6.121377 5.715950 5.372612 4.433591 3.965444 3.328544 1.099900 12.355380 12.255003 11.128587 10.335731 13.690220 14.409683 12.728247 12.620314 13.771939 14.621356 10.106180 8.113163 6.596819 6.062148 4.495505 3.685019 0.000000 9.037406 6.957867 2.133508 8.651449 6.550991 9.751702 9.715162 11.094889 9.872575 12.290546 11.202713 12.405790 9.651796 7.245254 5.189427 5.119802 4.227307 4.091480 2.879771 2.773937 1.107683 11.211013 11.217044 10.025553 9.035369 12.346252 13.216804 11.438563 11.197524 12.630156 13.322527 8.969342 7.244891 6.120551 4.758166 4.521368 2.388620 1.804758 0.000000 9.159490 6.935295 2.133664 8.647206 6.556438 10.254643 9.756539 11.099362 9.725685 12.315072 11.095867 12.285172 9.953525 7.242621 5.191133 5.122863 4.225365 4.094061 2.876586 2.774230 1.107689 11.329953 11.056579 9.694605 8.901952 12.521511 13.216452 11.212149 11.250908 12.360655 13.232033 9.288075 7.255353 6.124174 4.753469 4.524590 2.380702 1.804806 1.809392 0.000000 0.9369908 0.1121438 0.1076032 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11065 LenP2D= 35018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.38D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 234 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -971.173445628607 -971.044954486222 0.128491142385 -971.434026739613 -0.389072253391 -971.507981885910 -0.073955146298 -971.592104725089 -0.084122839179 -971.595984247145 -0.003879522056 -971.596711608230 -0.000727361085 -971.596871625451 -0.000160017221 -971.596910143048 -0.000038517596 -971.596836291616 0.000073851432 -971.596835709402 0.000000582214 -971.596836962114 -0.000001252712 -971.596837046162 -0.000000084048 -971.596837105281 -0.000000059119 -971.596837109702 -0.000000004421 -971.596837110077 -0.000000000375 -971.596837110125 -0.000000000048 -971.596837110115 0.000000000010 -971.596837110 18 9.676875037044e+02 -5.533346627744e+03 1.960785357346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37498064e-02 5.22845837e-01 5.38737913e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000822048 0.032177346 -0.026792103 0.005439607 -0.061435905 0.016477436 0.011314535 0.002650547 -0.000357907 0.008665969 -0.022258335 0.007903339 0.000089833 0.000704394 0.004405412 -0.002030691 -0.043465567 -0.081108870 0.012408069 0.003883637 0.009726250 -0.002590259 0.009454408 -0.000221885 0.005216204 -0.014558804 0.007291971 -0.007362951 0.002126080 -0.002608459 -0.003849419 -0.006402912 0.003482608 -0.008586982 -0.003172704 0.002375166 0.002134974 0.041177882 0.075479333 -0.007398974 0.058573051 -0.014566348 -0.017762062 0.007238249 -0.002959231 -0.005560430 0.002383680 -0.000724670 -0.009635916 -0.011808118 0.001322791 -0.000022329 -0.000375964 0.000184971 0.003495429 -0.002673813 0.000709031 0.005110068 0.011678244 -0.001862337 0.010273446 0.009393258 -0.001481368 0.000024532 -0.002447835 0.000453724 0.001872662 -0.004416880 -0.000624805 -0.001642275 0.003465931 -0.003220209 -0.006400374 0.007366472 -0.001319735 0.000674602 -0.000966356 0.000044540 0.001100399 0.000742837 -0.000177124 0.001254972 0.000524175 -0.000142181 -0.000154911 0.000873557 -0.000831269 0.001530773 0.001306970 0.000778233 -0.000609503 -0.000147562 -0.000370511 0.001607313 0.001820456 0.005854366 -0.003872396 -0.006009776 0.000193841 -0.002474467 0.004496038 -0.000848038 0.002407594 0.004699487 -0.000833725 0.002974956 0.000941543 -0.000054211 0.001483227 -0.004679073 0.000750323 0.002676076 -0.007867906 0.001270585 -0.001271060 -0.008307718 -0.004007671 -0.001352290 -0.006683009 0.006408738 0.081108870 0.015459348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.613304515803 -971.613322274440 -0.000017758637 -971.613320745272 0.000001529168 -971.613322639373 -0.000001894101 -971.613322685170 -0.000000045797 -971.613322701143 -0.000000015973 -971.613322702470 -0.000000001326 -971.613322702656 -0.000000000186 -971.613322702688 -0.000000000031 -971.613322703 9 9.668545876616e+02 -5.497763580095e+03 1.943458208633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13256 0.85916 0.96605 0.94753 1.37946 1.01471 0.97123 0.53858 0.38022 0.23254 1.13250 0.85918 0.97118 0.86558 1.29623 1.01603 1.07286 0.43788 0.22754 0.39607 1.13233 0.85936 0.94523 0.90166 1.03372 1.08661 1.30859 0.25387 0.26810 0.47634 1.15958 0.83053 0.84394 0.83327 0.94189 0.87354 1.11472 0.09708 0.11523 0.38664 1.15908 0.83117 0.81850 0.75060 0.96255 1.00695 1.16631 0.12886 0.19025 0.47120 1.16045 0.82959 0.95413 0.75356 0.81588 0.86893 1.02010 0.21990 0.20445 0.17344 1.17445 0.81387 0.73762 0.54535 0.80197 0.88411 0.85611 -0.09662 -0.05377 0.00192 1.17430 0.81414 0.72359 0.65660 0.84676 0.86752 0.94216 0.05733 0.12629 0.24051 1.17428 0.81414 0.72310 0.67634 0.91297 0.90450 0.84592 0.10769 0.17783 0.12944 1.17428 0.81424 0.72094 0.63900 0.86454 0.90022 0.89751 0.11433 0.13720 0.14788 1.17428 0.81423 0.72066 0.64474 0.84505 0.88807 0.92864 0.04995 0.13635 0.21409 1.17429 0.81428 0.72258 0.62724 0.89812 0.87495 0.88409 0.14248 0.10420 0.14701 1.17468 0.81362 0.78556 0.38441 0.77733 0.80789 0.91195 0.24445 0.21612 0.14004 1.17446 0.81433 0.79278 0.16411 0.84561 0.85494 0.80105 0.08873 0.05221 0.15686 1.17435 0.81414 0.76183 0.30753 0.80473 0.94266 0.83416 -0.09468 -0.21614 0.19329 1.17435 0.81411 0.74724 0.55166 0.91632 0.91614 0.79325 0.11379 0.14975 0.26186 1.17434 0.81404 0.74895 0.57181 0.93472 0.91915 0.77141 0.06590 0.11276 0.23191 1.17435 0.81412 0.75027 0.53919 0.92802 0.91169 0.78709 0.07484 0.10987 0.23999 1.17432 0.81410 0.74576 0.54043 0.91135 0.92446 0.79981 0.01188 0.13692 0.28218 1.17446 0.81405 0.77501 0.31424 0.76278 0.94897 0.82034 -0.01591 -0.10584 0.19447 1.17435 0.81432 0.74816 0.68724 0.93528 0.74083 0.95895 0.21164 0.08132 0.18577 0.51348 0.25940 0.51020 0.26596 0.51009 0.28156 0.50794 0.19726 0.51251 0.25967 0.51386 0.27728 0.51344 0.27710 0.51241 0.25997 0.51323 0.29455 0.51471 0.27556 0.47798 0.16134 0.48399 0.17371 0.51537 0.25827 0.50648 0.19445 0.51150 0.23704 0.51526 0.24339 0.51307 0.24256 0.51161 0.26647 0.51169 0.26704 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 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.422046 -0.275055 -0.265836 -0.196411 -0.485469 -0.000434 0.335001 -0.449194 -0.466214 -0.410142 -0.416050 -0.389254 -0.256050 0.254933 0.478136 -0.438459 -0.344991 -0.329432 -0.341205 0.317434 -0.537856 0.227120 0.223843 0.208345 0.294804 0.227822 0.208857 0.209456 0.227625 0.192225 0.209728 0.360674 0.342300 0.226367 0.299070 0.251453 0.241352 0.244375 0.221913 0.221265 0.00000 -5.95283673e-02 6.39889123e-01 6.10341812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1513 1.6264 1.5513 2.2527 -104.2938 -119.4687 -131.0437 -14.5334 -7.1967 -8.7963 13.9750 -1.2000 -12.7750 -14.5334 -7.1967 -8.7963 45.6113 -0.7786 6.9180 52.0233 -71.7123 41.2390 13.3184 16.0005 -3.2404 9.5378 -10518.7137 -1021.6258 -699.5420 -534.8951 49.1608 90.0857 51.0211 -6.1371 25.3134 -1877.2126 -2131.4720 -284.3679 -68.7696 3.5306 -26.0213 0 -971.6133227 9.621E-9 2.334E-5 10.3900406,-0.8921533,-9.4978873,-10.8052417,-5.3505714,-6.5398681 C01 [X(C15H19N3O3)] -0.0595284 0.6398891 0.6103418 @ 0.000017763 -0.000100015 0.000061783 -0.000016536 0.000000195 -0.000008020 0.000003364 -0.000007244 0.000016784 0.000016804 0.000075907 -0.000064388 0.000043785 -0.000042434 0.000010902 -0.000006086 0.000023595 0.000066704 -0.000000090 -0.000012333 -0.000010521 0.000012042 0.000004561 -0.000016072 0.000001409 0.000010997 0.000019634 -0.000017529 -0.000001254 -0.000005004 -0.000008974 -0.000001525 -0.000000872 -0.000000592 0.000009882 0.000016410 -0.000001344 -0.000034652 -0.000089970 -0.000020418 0.000062803 0.000007415 0.000010604 0.000026896 -0.000031129 0.000018290 -0.000019060 -0.000000381 0.000048711 0.000001525 0.000018865 0.000000553 -0.000016331 -0.000002302 0.000004342 0.000017775 0.000004041 -0.000049743 -0.000034151 -0.000005896 -0.000004160 -0.000024421 0.000008439 -0.000009631 -0.000009273 0.000004305 -0.000003936 0.000005837 -0.000001823 -0.000010447 0.000021211 0.000008061 -0.000006036 -0.000002317 -0.000003319 0.000006969 0.000002013 0.000004487 -0.000000513 -0.000002228 -0.000003213 -0.000013540 0.000008103 0.000002892 -0.000001405 0.000010811 0.000008594 -0.000000189 0.000009476 -0.000009173 0.000013336 0.000007761 -0.000007730 0.000000941 0.000007360 -0.000035976 -0.000008726 0.000015768 0.000014877 0.000004806 -0.000016498 -0.000007697 0.000001963 -0.000006086 0.000000777 -0.000009252 -0.000010003 -0.000002212 -0.000007335 0.000004599 0.000009112 -0.000006074 -0.000000812 0.000006302 -0.000002222 0.000007598 0.000026065 -0.000000905 0.000005964 -0.000010746 270.17879999999985 AuxInfo=1/0/N:21,12,10,11,16,17,18,19,8,9,13,15,20,14,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,16.1,19.1/rA:40OO1ONNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4;s7;s7;s8;s9;s10s11;s6s7;s2s4s5;s5;s15;s15;s16;s17;s3s18s19;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000269363 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H19N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17879999999985 0 1 AuxInfo=1/0/N:21,12,10,11,16,17,18,19,8,9,13,15,20,14,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,16.1,19.1/rA:40OO1ONNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4;s7;s7;s8;s9;s10s11;s6s7;s2s4s5;s5;s15;s15;s16;s17;s3s18s19;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28628.inp" -scrdir="/scratch/" chk=000269363-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 000269363 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000502 0.000084 0.076326 0.027198 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.972010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1615.8375009846 248 580 248 77 77 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 40 40 40 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 0 270.17879999999985 AuxInfo=1/0/N:21,12,10,11,16,17,18,19,8,9,13,15,20,14,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,16.1,19.1/rA:40OO1ONNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4;s7;s7;s8;s9;s10s11;s6s7;s2s4s5;s5;s15;s15;s16;s17;s3s18s19;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594049 0.000000 8.141398 6.709273 0.000000 1.476801 2.372168 7.960482 0.000000 2.610776 2.364040 5.661067 2.345529 0.000000 3.853065 3.928949 9.688899 3.454953 4.891093 0.000000 2.486714 2.943878 9.238039 1.502481 3.755422 2.690941 0.000000 2.788237 4.441591 10.446428 2.488352 4.806008 3.521474 1.565937 0.000000 3.837471 2.929642 9.537234 2.522629 4.431391 3.596530 1.563569 2.542480 0.000000 4.285325 5.453665 11.794389 3.875629 6.218019 3.844195 2.580444 1.544363 2.979384 0.000000 5.028532 4.313107 10.999472 3.894910 5.932904 3.912094 2.574004 2.967204 1.546128 2.537970 0.000000 5.190088 5.448158 12.022997 4.380823 6.647694 4.517958 3.031692 2.555995 2.565161 1.544481 1.544673 0.000000 3.067225 3.260719 9.411193 2.437041 4.236184 1.194188 1.497907 2.497053 2.527242 3.056290 3.078481 3.672979 0.000000 2.437038 1.264861 6.661135 1.446924 1.385127 3.894587 2.584782 3.873129 3.110497 5.142653 4.595153 5.428248 3.112666 0.000000 3.986453 3.006419 4.240474 3.729780 1.424869 5.924131 5.070003 6.210451 5.569053 7.589078 7.074528 7.928207 5.415427 2.522763 0.000000 4.625171 4.405290 3.684572 4.738350 2.429377 7.026517 6.177471 7.133575 6.811127 8.595413 8.330262 9.057607 6.549674 3.756222 1.423003 0.000000 5.047784 2.937261 3.773341 4.475858 2.505293 6.207013 5.593922 6.932595 5.803697 8.170807 7.239448 8.311909 5.799818 3.059851 1.416473 2.449163 0.000000 6.016100 5.405221 2.385233 6.070249 3.728595 8.169257 7.474114 8.500810 8.006688 9.940905 9.522962 10.341841 7.774155 4.967871 2.456605 1.403214 2.831465 0.000000 6.351489 4.297389 2.502195 5.872802 3.780743 7.480633 7.005367 8.339323 7.175344 9.582994 8.591505 9.702429 7.159022 4.468553 2.450805 2.818401 1.412702 2.448987 0.000000 6.766674 5.367405 1.404937 6.555617 4.261738 8.375097 7.838812 9.041807 8.171689 10.391393 9.645753 10.638594 8.045668 5.261707 2.838720 2.442600 2.454513 1.417607 1.415686 0.000000 9.100516 7.157665 1.464241 8.740054 6.550865 10.209308 9.896630 11.217635 10.031054 12.474959 11.422660 12.574188 9.992286 7.353448 5.140132 4.891769 4.304835 3.724213 2.892605 2.450564 0.000000 2.437439 4.909709 10.482090 2.738493 4.851890 3.543773 2.205473 1.102504 3.510319 2.188938 3.981244 3.513450 2.733045 4.145287 6.265996 7.039855 7.132003 8.427046 8.510323 9.089268 11.345127 0.000000 2.947646 4.654423 10.414983 2.638179 4.815181 4.526893 2.155073 1.106798 2.761720 2.192204 3.340055 2.824813 3.423501 4.005873 6.207562 7.049992 6.999337 8.420317 8.384570 9.020426 11.232572 1.777099 0.000000 3.947146 3.263170 9.515323 2.671779 4.447748 4.585807 2.153760 2.760050 1.107660 3.349380 2.190475 2.830144 3.446102 3.284970 5.575396 6.729519 5.898455 7.929100 7.243391 8.160172 10.063350 3.761460 2.515866 0.000000 4.220656 2.222698 8.868047 2.784246 4.189971 3.658030 2.192598 3.502641 1.099150 3.986459 2.196122 3.522394 2.767379 2.828571 5.123427 6.464708 5.113301 7.547525 6.433344 7.540627 9.240827 4.359373 3.758193 1.783090 0.000000 4.578317 5.634619 11.986589 4.235971 6.502794 3.225363 2.864129 2.183144 3.409804 1.108446 2.836438 2.182585 2.754237 5.403181 7.836002 8.873053 8.352621 10.193086 9.749987 10.594513 12.624138 2.515824 3.104289 4.051695 4.247692 0.000000 4.820630 6.436811 12.611655 4.651353 6.972553 4.763920 3.525310 2.167175 3.976300 1.106332 3.503462 2.192972 4.041310 6.008390 8.377079 9.283421 9.064738 10.658603 10.475783 11.206834 13.361748 2.493777 2.514104 4.159807 5.025467 1.776002 0.000000 5.926092 4.724758 11.312598 4.679316 6.532843 4.857359 3.517482 3.963919 2.164568 3.503711 1.106299 2.193570 4.069891 5.192067 7.565466 8.859445 7.586173 9.982850 8.878695 9.998353 11.636068 5.019405 4.149819 2.508865 2.503336 3.853263 4.354340 0.000000 5.318647 4.467743 11.158159 4.254773 6.214604 3.310693 2.858126 3.400074 2.182429 2.836560 1.108540 2.182824 2.780366 4.853160 7.308852 8.601357 7.387709 9.761754 8.717408 9.820071 11.522016 4.246644 4.044519 3.102027 2.515785 2.685993 3.853491 1.775216 0.000000 5.377137 5.724474 12.115926 4.570999 6.768976 5.398285 3.457708 2.844442 2.854403 2.180206 2.180803 1.109440 4.424725 5.632512 8.043084 9.111689 8.481465 10.396951 9.856502 10.739883 12.704565 3.838015 2.664378 2.671366 3.851023 3.093857 2.494865 2.496610 3.094398 0.000000 6.206009 6.385498 13.029480 5.434898 7.700056 5.078803 4.026847 3.514177 3.522068 2.188664 2.189995 1.106339 4.420704 6.451405 8.965414 10.119972 9.290689 11.394230 10.671634 11.651406 13.532295 4.353750 3.844875 3.849232 4.362547 2.492386 2.550872 2.552865 2.493663 1.780888 0.000000 1.006413 3.773613 8.213379 2.011996 2.921055 3.277529 2.724489 3.127850 4.199969 4.468841 5.272848 5.491837 2.772449 2.739186 4.179051 4.821195 5.161019 6.156802 6.430625 6.861155 9.140564 2.604386 3.583156 4.541822 4.493088 4.516603 5.046040 6.237151 5.356297 5.858454 6.428493 0.000000 2.096712 3.221273 6.142250 2.390836 1.024950 5.137042 3.876760 4.624433 4.778027 6.126028 6.241639 6.732879 4.448575 2.041013 2.102885 2.568454 3.399081 3.969014 4.553498 4.785509 7.180761 4.494215 4.555092 4.711532 4.756886 6.461915 6.749478 6.929272 6.578077 6.799292 7.802840 2.527497 0.000000 4.286041 4.911739 4.548306 4.703823 2.639060 7.155550 6.188186 6.929289 6.985308 8.444155 8.489995 9.041423 6.635912 4.021962 2.188305 1.097379 3.445384 2.163525 3.915764 3.433543 5.852411 6.711542 6.787202 6.846172 6.806634 8.763115 9.023681 9.097641 8.809975 9.051723 10.118324 4.533526 2.328388 0.000000 5.057361 2.224641 4.673753 4.216971 2.754766 5.648437 5.103615 6.552655 5.116705 7.655264 6.470951 7.660959 5.248609 2.776095 2.172691 3.437867 1.091498 3.922946 2.179364 3.445135 4.965351 6.877820 6.688861 5.308825 4.301793 7.798555 8.616048 6.748092 6.566065 7.885676 8.587134 5.150464 3.765247 4.347198 0.000000 6.695839 6.445326 2.565493 6.914512 4.609286 9.061610 8.357340 9.282686 8.962302 10.760524 10.486385 11.230997 8.676051 5.916489 3.454774 2.180916 3.925233 1.093911 3.433085 2.168222 4.026156 9.130988 9.161016 8.842217 8.560893 11.030219 11.418271 10.972384 10.747263 11.252833 12.296755 6.838181 4.669792 2.507317 5.016725 0.000000 7.197314 4.712789 2.794010 6.576098 4.661427 7.907344 7.571837 8.987562 7.580200 10.135500 8.914154 10.135813 7.649011 5.134659 3.432125 3.912275 2.161140 3.448451 1.094019 2.190343 2.591215 9.236224 9.071822 7.698134 6.726678 10.262399 11.081242 9.103905 8.983057 10.321926 11.054065 7.244699 5.513930 5.009653 2.488895 4.345706 0.000000 10.070712 8.247392 2.048529 9.773839 7.543330 11.255279 10.960570 12.257853 11.116682 13.537704 12.516740 13.656171 11.055479 8.405298 6.121376 5.715950 5.372612 4.433591 3.965443 3.328544 1.099900 12.355379 12.255003 11.128587 10.335731 13.690220 14.409682 12.728246 12.620313 13.771939 14.621356 10.106180 8.113163 6.596819 6.062148 4.495505 3.685018 0.000000 9.037406 6.957867 2.133508 8.651449 6.550990 9.751703 9.715163 11.094889 9.872575 12.290546 11.202713 12.405790 9.651796 7.245254 5.189427 5.119802 4.227307 4.091480 2.879771 2.773937 1.107682 11.211013 11.217044 10.025553 9.035370 12.346252 13.216804 11.438563 11.197523 12.630156 13.322527 8.969342 7.244891 6.120552 4.758167 4.521369 2.388620 1.804757 0.000000 9.159490 6.935295 2.133665 8.647207 6.556438 10.254643 9.756539 11.099363 9.725686 12.315072 11.095867 12.285173 9.953525 7.242621 5.191133 5.122863 4.225365 4.094061 2.876586 2.774230 1.107689 11.329953 11.056580 9.694606 8.901953 12.521511 13.216452 11.212149 11.250908 12.360655 13.232033 9.288076 7.255353 6.124175 4.753469 4.524590 2.380702 1.804806 1.809392 0.000000 C15H19N3O3 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 0 270.17879999999985 AuxInfo=1/0/N:21,12,10,11,16,17,18,19,8,9,13,15,20,14,7,6,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.3,16.1,19.1/rA:40OO1ONNN1CCCCCCC2C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4;s7;s7;s8;s9;s10s11;s6s7;s2s4s5;s5;s15;s15;s16;s17;s3s18s19;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9369909 0.1121438 0.1076032 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= 13530 NPrTT= 69133 LenC2= 11065 LenP2D= 35018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.38D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -971.195124011959 -970.898701347237 0.296422664722 -971.388631254578 -0.489929907341 -971.529516586010 -0.140885331432 -971.603318729028 -0.073802143018 -971.611619103265 -0.008300374237 -971.612966973103 -0.001347869838 -971.613175325845 -0.000208352742 -971.613256146707 -0.000080820862 -971.613258787889 -0.000002641182 -971.613361561763 -0.000102773874 -971.613361306804 0.000000254959 -971.613361840033 -0.000000533229 -971.613361936201 -0.000000096168 -971.613361965680 -0.000000029479 -971.613361968455 -0.000000002775 -971.613361968613 -0.000000000158 -971.613361968663 -0.000000000050 -971.613361968715 -0.000000000051 -971.613361969 19 9.668543984936e+02 -5.497763454140e+03 1.943458192693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410047. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.01D+02 1.46D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.65D+02 2.86D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.17D+00 8.46D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.65D-04 2.97D-03. 81 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.28D-07 3.33D-05. 9 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.25D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.40D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 573 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.365 4.487 175.636 -0.187 -5.206 131.708 443.032 -1.169 360.593 0.991 -25.970 244.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3271.100S 2018-02-28T12:26:13.000+01:00 -18.83423 -18.79202 -18.75153 -14.08796 -14.04743 -14.02393 -10.04218 -10.00097 -9.96338 -9.95466 -9.95342 -9.95087 -9.91535 -9.91490 -9.90865 -9.90816 -9.90667 -9.90479 -9.90334 -9.90000 -9.89835 -1.02037 -0.96722 -0.96626 -0.87374 -0.85000 -0.81965 -0.77762 -0.75682 -0.70341 -0.68533 -0.68489 -0.67763 -0.63681 -0.59664 -0.58104 -0.57164 -0.55853 -0.53408 -0.52738 -0.51626 -0.50271 -0.48187 -0.46279 -0.45248 -0.42597 -0.42367 -0.41242 -0.41153 -0.40472 -0.40455 -0.38776 -0.38059 -0.37671 -0.36909 -0.36439 -0.35814 -0.35450 -0.35338 -0.34378 -0.33957 -0.32000 -0.31902 -0.31715 -0.30440 -0.30055 -0.29782 -0.29265 -0.28933 -0.28357 -0.28129 -0.27475 -0.24638 -0.24055 -0.23079 -0.21913 -0.17966 -0.05765 -0.04158 -0.03425 -0.02355 -0.01779 0.01339 0.03230 0.04336 0.07427 0.08092 0.08633 0.09122 0.09318 0.10266 0.10645 0.10744 0.10986 0.11649 0.13569 0.13808 0.14306 0.15293 0.15784 0.15905 0.16092 0.16831 0.16947 0.17695 0.17841 0.18067 0.18351 0.18821 0.19322 0.19891 0.21011 0.21853 0.21985 0.23054 0.23183 0.23679 0.24242 0.26202 0.26729 0.27045 0.28444 0.29040 0.29253 0.29430 0.29685 0.29943 0.30258 0.30748 0.31805 0.32156 0.33087 0.33743 0.33934 0.34422 0.35732 0.35910 0.36677 0.36924 0.38354 0.38745 0.40001 0.40340 0.40542 0.41292 0.42405 0.42640 0.42828 0.43184 0.43596 0.43902 0.45825 0.47093 0.47937 0.48335 0.48783 0.49260 0.49834 0.50048 0.53022 0.54766 0.54897 0.57861 0.59281 0.60351 0.60729 0.61845 0.63032 0.63959 0.64939 0.66177 0.68704 0.69455 0.71296 0.71681 0.74461 0.75328 0.77949 0.78234 0.78526 0.79307 0.81334 0.81733 0.84504 0.85421 0.86106 0.87656 0.88437 0.91560 0.92406 0.94082 0.94780 0.95671 0.96241 0.98220 0.98635 1.01544 1.02248 1.04379 1.04444 1.04676 1.06652 1.07644 1.09175 1.10341 1.12193 1.13494 1.15395 1.17026 1.17717 1.18399 1.19813 1.21963 1.23115 1.27164 1.29037 1.30452 1.35812 1.38554 1.41479 1.42577 1.45080 1.48844 1.55486 1.65352 1.73681 1.80061 22.28037 22.39171 22.46953 22.51253 22.54063 22.54308 22.57268 22.59570 22.62087 22.62395 22.63635 22.66679 22.68211 22.71036 22.77615 31.47661 31.48866 31.52958 41.43685 41.55628 41.56385 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 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.422037 -0.275047 -0.265828 -0.196356 -0.485492 -0.000346 0.334702 -0.449100 -0.466105 -0.410065 -0.416047 -0.389421 -0.256076 0.254965 0.478067 -0.438469 -0.344926 -0.329419 -0.341202 0.317422 -0.537889 0.227093 0.223829 0.208338 0.294850 0.227826 0.208873 0.209446 0.227626 0.192258 0.209749 0.360673 0.342297 0.226360 0.299061 0.251449 0.241363 0.244379 0.221915 0.221283 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 O O N N N C C C C C C C C C C C C C C C -0.061364 -0.275047 -0.265828 -0.196356 -0.143195 -0.000346 0.334702 0.001822 0.037083 0.026634 0.021025 0.012587 -0.256076 0.254965 0.478067 -0.212109 -0.045865 -0.077971 -0.099838 0.317422 0.149688 0.00000 8.12897405e-02 4.07066168e-01 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