Gaussian 09 GINC-KIMIK2028 CBGUSER 000288075 EM64L-G09RevD.01 14-Apr-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 276.2047999999998 0 1 AuxInfo=1/0/N:9,10,11,21,22,17,19,18,20,12,14,13,15,7,8,5,16,6,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44OO1NNCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s5;s5;s6;s6;s6;s7;s8;s7;s8;s1s2s4;s12;s13;s14;s15;s17s19;s18s20;s5;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25575.inp" -scrdir="/scratch/" chk=000288075.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 000288075 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 16 16 14 14 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 6 16 16 4 5 24 16 38 7 8 23 9 10 11 12 14 13 15 25 26 27 28 29 30 31 32 33 17 34 18 35 19 36 20 37 21 39 22 40 21 41 22 42 43 44 1.4934 1.3748 1.2064 1.4245 1.5089 1.0383 1.4362 1.0364 1.5209 1.5191 1.127 1.5213 1.5266 1.5216 1.401 1.4039 1.4022 1.4022 1.0964 1.0945 1.1024 1.0975 1.0973 1.0946 1.1025 1.0941 1.0967 1.398 1.0957 1.3978 1.088 1.3969 1.0879 1.3973 1.0922 1.3979 1.0891 1.3986 1.0887 1.399 1.0884 1.3986 1.0892 1.0879 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 6 4 4 5 3 3 16 3 3 3 7 7 8 1 1 1 9 9 10 5 5 12 5 5 13 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 17 8 8 18 7 7 19 8 8 20 1 1 2 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 16 5 24 24 16 38 38 7 8 23 8 23 23 9 10 11 10 11 11 12 14 14 13 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 20 37 37 2 4 4 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 120.8527 113.8573 106.8031 110.4288 112.2714 116.1748 113.243 110.5893 107.6659 111.0009 110.0722 108.2544 109.2528 108.3397 100.1183 107.9587 113.0624 113.2646 113.0369 121.848 118.3962 119.7488 119.5767 120.526 119.8968 111.6691 111.665 111.2282 107.8776 106.7888 107.3663 111.2352 111.2951 111.2276 106.7276 108.0697 108.0964 111.1088 111.7137 111.5797 107.5276 106.6944 107.9792 119.9637 120.1065 119.9271 119.8931 120.4894 119.617 120.0251 120.344 119.6283 119.9556 119.6889 120.3555 125.3337 105.6476 128.7676 120.2861 119.635 120.0787 120.195 119.8332 119.9718 120.1784 119.8526 119.9689 120.1559 119.8028 120.0412 119.7967 120.1412 120.062 119.9031 120.0478 120.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 16 16 16 6 6 5 5 24 24 4 4 4 24 24 24 3 3 38 38 3 3 8 8 23 23 3 3 7 7 23 23 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 16 16 4 4 4 4 5 5 5 5 5 5 16 16 16 16 7 7 7 7 7 7 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 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 9 10 11 2 4 16 38 16 38 7 8 23 7 8 23 1 2 1 2 12 14 12 14 12 14 13 15 13 15 13 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 59.6324 178.2115 -63.3832 5.5151 -169.1446 113.1952 -19.3734 -124.6489 102.7825 -77.1549 162.553 43.0191 162.7106 42.4185 -77.1153 -150.3551 35.2333 -16.354 169.2344 -26.0612 154.9062 92.7811 -86.2515 -147.8663 33.1011 -125.7594 54.4736 113.6226 -66.1444 -5.1197 175.1133 52.3658 173.2477 -66.8283 -57.6508 63.231 -176.8449 172.108 -67.0102 52.9139 58.8634 -60.0102 179.3892 173.9106 55.037 -65.5636 -55.7334 -174.607 64.7924 66.9222 -172.9973 -52.0135 -53.0375 67.0429 -171.9733 176.7085 -63.2111 57.7727 -179.422 1.1783 -0.4022 -179.8019 179.2822 -0.1339 0.2287 -179.1874 -179.7436 -0.0149 0.0249 179.7536 179.9315 -0.0692 0.1652 -179.8354 0.3008 -179.8408 179.7016 -0.4401 -0.1742 179.817 -179.9053 0.0859 0.0478 -179.8467 179.4681 -0.4263 -0.2068 179.9359 179.7938 -0.0635 -0.0238 179.8335 -179.8815 -0.0243 0.1331 -179.9482 -179.858 0.0606 -0.1507 179.9919 179.7436 -0.1137 0.0579 -179.8608 179.9148 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13594 LenP2D= 42565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.43D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00394 0.00441 0.00466 0.00486 0.00657 0.00845 0.00949 0.01206 0.01433 0.01453 0.01572 0.02030 0.02064 0.02086 0.02087 0.02099 0.02106 0.02107 0.02109 0.02110 0.02113 0.02114 0.02116 0.02117 0.02119 0.02122 0.02244 0.02562 0.02948 0.04334 0.05513 0.05609 0.05644 0.05648 0.05709 0.05793 0.05837 0.06101 0.06542 0.06796 0.06994 0.08209 0.13032 0.14990 0.15751 0.15966 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16008 0.16016 0.16051 0.16076 0.16092 0.16165 0.16799 0.18534 0.18601 0.20882 0.21986 0.21999 0.22004 0.22028 0.22425 0.23523 0.23666 0.24276 0.25003 0.25273 0.26342 0.27584 0.29027 0.29982 0.30445 0.30552 0.30742 0.30967 0.31365 0.33430 0.33629 0.33649 0.33976 0.34024 0.34067 0.34157 0.34314 0.34337 0.34466 0.34570 0.34913 0.34933 0.34965 0.34977 0.35006 0.35030 0.35052 0.35109 0.35480 0.39130 0.41424 0.41619 0.41656 0.41678 0.41757 0.41826 0.42195 0.43149 0.45272 0.45397 0.45613 0.45803 0.45915 0.45940 0.46121 0.50472 0.54614 0.92241 RFO step: Lambda=-7.50252958D-09. 1 2 3 0.00166574 0.00000158 0.00000000 0.00000094 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A74 A75 A76 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 D105 D106 2.87405 2.65541 2.36954 2.65196 2.81171 1.94294 2.63217 1.94153 2.90374 2.90045 2.11368 2.91431 2.90822 2.91422 2.67610 2.67692 2.67517 2.68099 2.08758 2.08920 2.08109 2.08548 2.08569 2.08753 2.08085 2.08913 2.08716 2.67009 2.07002 2.67205 2.07382 2.66901 2.07487 2.66708 2.06947 2.67229 2.07126 2.67084 2.07079 2.67341 2.07131 2.67482 2.07085 2.07127 2.07079 2.09760 2.02198 1.96654 1.97327 2.12049 2.11740 2.04347 1.95246 1.87281 1.93455 1.95947 1.87350 1.87001 1.91002 1.77810 1.90975 1.94593 1.96509 1.94550 2.12294 2.07805 2.08152 2.10338 2.09966 2.08014 1.92717 1.91049 1.93630 1.88813 1.90243 1.89845 1.92909 1.93017 1.91815 1.89382 1.89613 1.89571 1.93592 1.91021 1.92664 1.89966 1.90076 1.88986 2.09580 2.08128 2.10564 2.10455 2.08751 2.09113 2.10593 2.08822 2.08901 2.09931 2.08209 2.10178 2.21325 1.85902 2.21077 2.10337 2.08577 2.09404 2.09427 2.09334 2.09557 2.09329 2.09393 2.09597 2.09952 2.09060 2.09305 2.08641 2.09947 2.09729 2.08853 2.09706 2.09760 1.08693 -3.13475 -1.07385 -0.01895 3.14027 2.12070 -0.95431 -1.85190 1.35627 -1.17950 2.94724 0.91084 2.79622 0.63977 -1.39663 -3.11134 0.04785 -0.03363 3.12557 -0.48021 2.70110 1.62657 -1.47530 -2.60604 0.57528 -2.17521 0.96697 1.95585 -1.18516 -0.09681 3.04537 0.95580 3.03260 -1.15537 -0.99780 1.07900 -3.10897 3.08368 -1.12271 0.97251 1.05147 -1.04612 -3.13899 3.08710 0.98951 -1.10337 -0.98365 -3.08124 1.10907 1.16251 -3.02438 -0.94594 -0.96552 1.13077 -3.07398 3.11573 -1.07117 1.00727 -3.09578 0.07828 0.00602 -3.10312 3.09193 -0.04060 -0.01089 3.13976 -3.13340 0.00671 0.00761 -3.13546 -3.14156 0.00148 0.00061 -3.13954 0.00307 -3.13360 3.11174 -0.02492 -0.00890 3.13688 3.13417 -0.00323 0.00664 -3.13815 3.13918 -0.00561 -0.00756 3.14073 3.13258 -0.00232 -0.00736 3.14014 3.12928 -0.00641 0.00191 -3.13963 3.13930 -0.00224 0.00252 3.13821 -3.13587 -0.00018 0.00628 -3.13537 3.14117 -0.00048 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00008 0.00013 0.00008 0.00010 0.00010 0.00026 0.00026 -0.00017 -0.00022 -0.00021 -0.00026 -0.00021 -0.00026 -0.00092 -0.00088 -0.00085 -0.00081 -0.00084 -0.00080 0.00009 0.00007 0.00005 0.00008 0.00006 0.00004 0.00007 0.00006 0.00003 -0.00006 -0.00007 -0.00007 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 -0.00005 0.00008 0.00010 0.00009 0.00008 0.00010 0.00009 0.00008 0.00009 0.00008 0.00002 0.00008 0.00007 0.00013 -0.00003 -0.00003 -0.00007 -0.00007 0.00006 0.00010 0.00002 0.00005 -0.00007 -0.00011 -0.00002 -0.00007 -0.00002 -0.00001 -0.00008 -0.00007 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00004 -0.00001 -0.00007 0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00006 -0.00001 0.00006 -0.00001 0.00004 -0.00001 -0.00001 0.00005 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00007 -0.00010 -0.00011 0.00005 0.00007 -0.00008 0.00003 0.00011 -0.00006 -0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00002 0.00003 0.00002 -0.00006 0.00006 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00003 -0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00012 -0.00016 -0.00014 -0.00042 0.00061 0.00072 0.00061 0.00086 0.00097 0.00087 -0.00007 -0.00012 0.00019 0.00015 -0.00082 -0.00082 -0.00089 -0.00089 -0.00090 -0.00090 -0.00243 -0.00219 -0.00231 -0.00207 -0.00228 -0.00204 0.00005 0.00007 0.00007 0.00007 0.00009 0.00010 0.00004 0.00005 0.00006 0.00015 0.00017 0.00017 0.00015 0.00018 0.00017 0.00019 0.00022 0.00021 0.00047 0.00055 0.00056 0.00046 0.00054 0.00054 0.00044 0.00052 0.00053 0.00003 0.00010 0.00003 0.00010 -0.00004 -0.00006 -0.00003 -0.00006 0.00025 0.00030 0.00001 0.00006 -0.00024 -0.00031 0.00000 -0.00007 0.00000 0.00001 -0.00007 -0.00006 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00002 0.00004 0.00005 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00004 -0.00001 0.00004 -0.00002 2.87409 2.65540 2.36953 2.65201 2.81177 1.94296 2.63217 1.94151 2.90375 2.90048 2.11364 2.91428 2.90819 2.91420 2.67613 2.67690 2.67519 2.68100 2.08760 2.08921 2.08110 2.08550 2.08571 2.08753 2.08086 2.08913 2.08719 2.67007 2.07001 2.67205 2.07382 2.66904 2.07488 2.66710 2.06947 2.67233 2.07127 2.67086 2.07080 2.67341 2.07132 2.67483 2.07087 2.07128 2.07080 2.09761 2.02194 1.96647 1.97317 2.12038 2.11745 2.04355 1.95237 1.87284 1.93466 1.95941 1.87348 1.87004 1.91004 1.77808 1.90971 1.94591 1.96511 1.94552 2.12288 2.07811 2.08152 2.10336 2.09968 2.08015 1.92719 1.91052 1.93631 1.88811 1.90239 1.89843 1.92909 1.93015 1.91816 1.89381 1.89614 1.89571 1.93592 1.91028 1.92661 1.89968 1.90071 1.88985 2.09581 2.08128 2.10563 2.10454 2.08753 2.09112 2.10593 2.08823 2.08898 2.09931 2.08207 2.10181 2.21329 1.85898 2.21076 2.10337 2.08578 2.09403 2.09428 2.09333 2.09557 2.09328 2.09391 2.09599 2.09952 2.09059 2.09305 2.08640 2.09946 2.09731 2.08852 2.09706 2.09760 1.08694 -3.13476 -1.07386 -0.01896 3.14022 2.12082 -0.95447 -1.85204 1.35585 -1.17889 2.94796 0.91146 2.79708 0.64075 -1.39576 -3.11142 0.04773 -0.03343 3.12572 -0.48104 2.70028 1.62568 -1.47619 -2.60694 0.57438 -2.17764 0.96478 1.95354 -1.18723 -0.09909 3.04334 0.95585 3.03266 -1.15530 -0.99773 1.07909 -3.10887 3.08371 -1.12265 0.97257 1.05163 -1.04595 -3.13882 3.08726 0.98968 -1.10319 -0.98345 -3.08103 1.10928 1.16299 -3.02383 -0.94538 -0.96507 1.13130 -3.07344 3.11617 -1.07065 1.00780 -3.09575 0.07837 0.00604 -3.10302 3.09190 -0.04066 -0.01092 3.13970 -3.13315 0.00701 0.00762 -3.13540 3.14138 0.00117 0.00061 -3.13961 0.00307 -3.13359 3.11168 -0.02499 -0.00890 3.13691 3.13413 -0.00325 0.00666 -3.13815 3.13921 -0.00560 -0.00758 3.14071 3.13262 -0.00227 -0.00739 3.14013 3.12925 -0.00641 0.00188 -3.13961 3.13925 -0.00223 0.00254 3.13821 -3.13584 -0.00017 0.00633 -3.13538 3.14120 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.009105 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.422575e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 6 16 16 4 5 24 16 38 7 8 23 9 10 11 12 14 13 15 25 26 27 28 29 30 31 32 33 17 34 18 35 19 36 20 37 21 39 22 40 21 41 22 42 43 44 1.5209 1.4052 1.2539 1.4034 1.4879 1.0282 1.3929 1.0274 1.5366 1.5349 1.1185 1.5422 1.539 1.5421 1.4161 1.4166 1.4156 1.4187 1.1047 1.1056 1.1013 1.1036 1.1037 1.1047 1.1011 1.1055 1.1045 1.413 1.0954 1.414 1.0974 1.4124 1.098 1.4114 1.0951 1.4141 1.0961 1.4133 1.0958 1.4147 1.0961 1.4155 1.0958 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 6 4 4 5 3 3 16 3 3 3 7 7 8 1 1 1 9 9 10 5 5 12 5 5 13 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 17 8 8 18 7 7 19 8 8 20 1 1 2 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 16 5 24 24 16 38 38 7 8 23 8 23 23 9 10 11 10 11 11 12 14 14 13 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 20 37 37 2 4 4 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 120.1835 115.851 112.6746 113.06 121.4954 121.3184 117.0824 111.8676 107.3041 110.8415 112.2694 107.3434 107.1437 109.4363 101.8776 109.4204 111.4933 112.5911 111.4688 121.6356 119.0636 119.2623 120.515 120.3018 119.1832 110.4188 109.4627 110.9419 108.1818 109.001 108.7733 110.5287 110.5907 109.9018 108.5078 108.6405 108.6162 110.9198 109.4468 110.3883 108.8423 108.9054 108.2813 120.0808 119.2487 120.6441 120.5817 119.6053 119.8129 120.6607 119.646 119.6913 120.2816 119.2952 120.4231 126.8098 106.5137 126.6679 120.5143 119.5057 119.9794 119.9929 119.9393 120.0673 119.9364 119.9733 120.09 120.2935 119.7824 119.923 119.5422 120.2908 120.1661 119.6641 120.1524 120.1835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 16 16 16 6 6 5 5 24 24 4 4 4 24 24 24 3 3 38 38 3 3 8 8 23 23 3 3 7 7 23 23 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 16 16 4 4 4 4 5 5 5 5 5 5 16 16 16 16 7 7 7 7 7 7 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 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 9 10 11 2 4 16 38 16 38 7 8 23 7 8 23 1 2 1 2 12 14 12 14 12 14 13 15 13 15 13 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 62.2764 -179.6081 -61.5272 -1.086 179.9243 121.5073 -54.6781 -106.1058 77.7088 -67.5804 168.8646 52.1875 160.2113 36.6564 -80.0208 -178.2668 2.7417 -1.9267 179.0818 -27.5141 154.7619 93.1956 -84.5284 -149.3149 32.9611 -124.6301 55.4035 112.0617 -67.9047 -5.5467 174.4869 54.7631 173.755 -66.1978 -57.1699 61.822 -178.1308 176.6816 -64.3264 55.7207 60.2451 -59.9383 -179.8512 176.878 56.6946 -63.2182 -56.3589 -176.5423 63.5449 66.6071 -173.2842 -54.1985 -55.3204 64.7882 -176.126 178.518 -61.3734 57.7124 -177.3749 4.485 0.3447 -177.7955 177.1548 -2.3263 -0.6239 179.8949 -179.5307 0.3847 0.4361 -179.6485 180.0018 0.0845 0.035 -179.8823 0.1759 -179.5419 178.2898 -1.4281 -0.5101 179.7302 179.5747 -0.185 0.3807 -179.8026 179.8616 -0.3217 -0.4329 179.9508 179.4834 -0.1328 -0.4218 179.9165 179.2947 -0.367 0.1094 -179.8875 179.8688 -0.1281 0.1442 179.8063 -179.6723 -0.0102 0.3599 -179.6433 179.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13231 0.85936 0.94159 0.89859 0.99804 1.25208 1.19823 0.18448 0.45864 0.39651 1.13242 0.85924 0.96907 0.83846 1.26774 1.09218 1.06412 0.42277 0.38886 0.20808 1.15954 0.83070 0.84829 0.82807 0.82313 0.95866 1.19744 0.08505 0.18479 0.42554 1.15935 0.83090 0.83959 0.77065 0.86943 1.21758 0.95043 0.09394 0.48339 0.16535 1.17434 0.81388 0.72391 0.73424 0.86943 0.83941 0.89664 0.09279 0.08604 0.21478 1.17455 0.81396 0.75964 0.41303 0.69596 0.90949 0.88216 0.00723 -0.00955 -0.01321 1.17437 0.81389 0.75705 0.37032 0.79602 0.89736 0.90686 0.15144 -0.17078 -0.20355 1.17436 0.81389 0.75499 0.37981 0.89417 0.77784 0.93061 -0.15704 0.22700 -0.27445 1.17419 0.81429 0.72489 0.69437 0.92992 0.87804 0.93143 0.22347 0.14220 0.23068 1.17422 0.81422 0.72834 0.69086 0.91203 0.93098 0.88523 0.19805 0.23247 0.16130 1.17419 0.81429 0.72459 0.69794 0.93499 0.89169 0.91280 0.21267 0.16551 0.20495 1.17434 0.81397 0.75259 0.55032 0.78207 0.94795 0.90442 0.19390 0.08968 0.15652 1.17436 0.81402 0.75193 0.54453 0.92635 0.76921 0.93602 0.09140 0.24671 0.21464 1.17434 0.81402 0.75093 0.54250 0.79802 0.92231 0.91421 0.22984 0.06069 0.22655 1.17435 0.81398 0.75319 0.54068 0.93773 0.75898 0.93472 0.07217 0.21844 0.13927 1.17449 0.81417 0.80807 0.12693 0.83414 0.77825 0.87210 0.03288 0.13605 0.07253 1.17438 0.81408 0.75440 0.52561 0.78612 0.92120 0.91617 0.23905 -0.02801 0.15948 1.17438 0.81411 0.75572 0.50984 0.92872 0.75914 0.93455 0.06246 0.23961 0.04614 1.17438 0.81411 0.75563 0.51248 0.78571 0.93074 0.90594 0.19775 0.09466 0.05904 1.17438 0.81409 0.75529 0.51686 0.92239 0.75622 0.94365 -0.01411 0.23923 0.12812 1.17439 0.81413 0.75511 0.52572 0.78859 0.93656 0.89702 0.21245 0.12971 0.01793 1.17439 0.81414 0.75586 0.52438 0.94144 0.75992 0.91885 0.14019 0.24018 -0.02413 0.51110 0.28384 0.49979 0.20865 0.51223 0.26201 0.51288 0.26838 0.50680 0.22620 0.51179 0.25567 0.51223 0.25880 0.51324 0.28019 0.50627 0.22785 0.51329 0.27416 0.51152 0.25713 0.50937 0.19135 0.52062 0.24413 0.52080 0.24647 0.51506 0.22428 0.49076 0.21448 0.51947 0.24722 0.51958 0.25094 0.51999 0.25339 0.51888 0.24988 0.51991 0.24840 0.51920 0.24749 0.1335 0.8600 2.3865 2.5403 -113.9765 -130.0758 -124.1067 -4.9188 2.0378 -3.5552 8.7431 -7.3561 -1.3870 -4.9188 2.0378 -3.5552 34.6526 45.1090 15.6040 2.4719 -22.1738 -7.0525 39.3900 12.2420 6.4481 10.6315 -7103.3681 -2021.7858 -893.5974 -149.1237 -243.6355 -75.0935 -1.1224 -298.9751 -28.5656 -1754.6999 -1403.6620 -509.1536 -3.4403 -91.4050 -49.8686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:9,10,11,21,22,17,19,18,20,12,14,13,15,7,8,5,16,6,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44OO1NNCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s5;s5;s6;s6;s6;s7;s8;s7;s8;s1s2s4;s12;s13;s14;s15;s17s19;s18s20;s5;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378702 0.000000 3.584351 2.881647 0.000000 2.242173 2.366091 1.403358 0.000000 4.544051 4.009879 1.487895 2.450340 0.000000 1.520879 2.937692 4.944995 3.688654 5.926645 0.000000 4.661042 4.004495 2.505607 3.065141 1.536592 5.838122 0.000000 5.917462 5.033738 2.434780 3.729459 1.534854 7.279879 2.550375 0.000000 2.500473 3.088277 5.393545 4.297212 6.616928 1.542186 6.711300 7.795187 0.000000 2.375915 4.385669 5.946860 4.572753 6.811443 1.538965 6.769179 8.241759 2.546747 0.000000 2.500188 3.090923 5.368989 4.292323 6.134377 1.542137 5.659769 7.489399 2.565882 2.546337 0.000000 4.474957 3.299600 2.904538 3.306093 2.578615 5.376393 1.416133 3.442028 6.142401 6.513597 4.935796 0.000000 6.951659 6.341586 3.569875 4.743052 2.562489 8.389569 3.585370 1.415641 8.952807 9.208595 8.687580 4.692528 0.000000 5.582724 5.268826 3.775616 4.184730 2.546084 6.721808 1.416563 3.330309 7.777716 7.461151 6.430366 2.444018 3.936676 0.000000 6.429862 5.030336 2.965792 4.350039 2.562401 7.649095 3.199666 1.418718 7.964689 8.796921 7.755612 3.567994 2.444464 4.148617 0.000000 1.405183 1.253905 2.439659 1.392883 3.548677 2.537039 3.728134 4.793281 3.075287 3.724857 3.068308 3.433792 5.957496 4.882506 5.134675 0.000000 5.272015 4.182381 4.301612 4.532469 3.871536 5.908113 2.451054 4.654472 6.777411 6.997384 5.112828 1.412950 5.802313 2.816800 4.700051 4.430692 0.000000 8.234628 7.415422 4.732663 6.001414 3.865606 9.648907 4.780549 2.457679 10.103231 10.530405 9.935214 5.743851 1.413985 5.089193 2.826898 7.162334 6.780580 0.000000 6.246049 5.866846 4.935584 5.213320 3.853921 7.160442 2.458053 4.573904 8.293608 7.893685 6.573829 2.829135 5.210698 1.412380 5.154972 5.633831 2.444163 6.234988 0.000000 7.793190 6.324483 4.288310 5.689432 3.861299 9.006774 4.497324 2.454391 9.232108 10.166765 9.127172 4.867252 2.820721 5.256043 1.411359 6.487772 5.865899 2.445657 6.191228 0.000000 6.112637 5.413221 5.150681 5.361046 4.376245 6.793987 2.840777 5.124008 7.843939 7.680741 5.967900 2.454629 6.024937 2.447546 5.389679 5.446848 1.414114 6.998527 1.414709 6.462219 0.000000 8.606199 7.410672 5.025035 6.402612 4.375612 9.926195 5.155263 2.840763 10.230682 10.965484 10.133425 5.819289 2.448453 5.657528 2.451707 7.392017 6.811001 1.413345 6.671867 1.415456 7.194295 0.000000 4.687512 4.696732 2.156181 2.703281 1.118512 6.148323 2.153338 2.149171 6.965841 6.802354 6.477713 3.410924 2.590120 2.645527 3.450700 3.971620 4.572412 4.002019 4.038295 4.602245 4.829112 4.825814 0.000000 4.144633 3.439640 1.028160 2.034447 2.114088 5.497785 3.396074 2.515393 5.732353 6.466453 6.101874 3.833355 3.462071 4.613740 2.935858 3.053438 5.244203 4.466071 5.841760 4.062714 6.106404 4.714820 2.623442 0.000000 2.708912 3.564832 5.423313 4.315692 6.727572 2.188021 7.057191 7.852340 1.104699 2.778885 3.520319 6.664286 8.913202 8.149171 8.086747 3.333404 7.459999 10.042327 8.816791 9.308870 8.508517 10.222674 6.983578 5.592247 0.000000 3.457729 4.023067 6.472173 5.373645 7.666208 2.176412 7.661935 8.856940 1.105557 2.801800 2.844755 7.003588 10.034597 8.682366 8.987081 4.117733 7.494956 11.184907 9.088661 10.248928 8.544854 11.284174 8.018384 6.828287 1.790193 0.000000 2.808373 2.447427 5.012332 4.139176 6.285583 2.192072 6.363873 7.335186 1.101265 3.507229 2.797742 5.656964 8.571165 7.537566 7.327191 2.850390 6.315062 9.639062 8.047913 8.544889 7.504457 9.629695 6.797565 5.326155 1.795921 1.794071 0.000000 2.601837 4.740803 5.969330 4.597664 6.612889 2.185747 6.452840 8.108488 3.506279 1.103589 2.772433 6.315873 9.002567 6.954676 8.788694 3.945127 6.705337 10.371453 7.317440 10.181603 7.202766 10.906481 6.488265 6.589775 3.781799 3.819844 4.351487 0.000000 2.600053 4.739603 5.982375 4.598177 6.927384 2.186616 7.119816 8.304670 2.776561 1.103699 3.506425 7.014840 9.179048 7.854651 8.916403 3.947595 7.666304 10.481158 8.447840 10.245554 8.363916 10.967255 6.828770 6.351352 2.550915 3.133047 3.785813 1.791465 0.000000 3.368968 5.113061 6.952099 5.603093 7.836394 2.178565 7.707903 9.260570 2.818761 1.104674 2.820969 7.332980 10.267602 8.384141 9.749435 4.636784 7.690014 11.580818 8.704730 11.118492 8.379862 11.970344 7.870378 7.473457 3.159160 2.621628 3.828827 1.793748 1.793565 0.000000 2.811096 2.453428 4.990693 4.138832 5.778902 2.191655 5.243963 7.013386 2.794316 3.506720 1.101139 4.315765 8.298196 6.137471 7.103170 2.846705 4.477789 9.467488 6.258467 8.435491 5.509666 9.530826 6.300145 5.727932 3.798782 3.176258 2.574224 3.783886 4.351781 3.828591 0.000000 3.456951 4.028990 6.452198 5.370054 7.235701 2.176134 6.717982 8.578356 2.848283 2.797366 1.105518 5.925882 9.788854 7.442413 8.796627 4.113831 5.960777 11.027825 7.476653 10.153140 6.779917 11.194312 7.578638 7.156433 3.857807 2.681528 3.186948 3.121761 3.818084 2.619746 1.794710 0.000000 2.703588 3.560443 5.372724 4.299312 5.891431 2.187423 5.256332 7.320358 3.519624 2.782062 1.104478 4.651607 8.446874 5.815821 7.724286 3.314559 4.688344 9.744270 5.852728 9.121632 5.323488 10.047139 6.126235 6.211738 4.353324 3.857081 3.798384 2.550525 3.782571 3.168882 1.794570 1.791108 0.000000 4.088006 2.441003 2.549163 2.963505 2.781133 4.923919 2.172838 3.560780 5.451125 6.215416 4.594035 1.095406 4.938160 3.433758 3.432914 2.862634 2.184979 5.928146 3.924191 4.744642 3.449628 5.851398 3.746889 3.377298 5.957487 6.327219 4.836631 6.204871 6.671032 7.008597 3.845004 5.574742 4.559624 0.000000 6.913357 6.678377 3.852599 4.790587 2.761786 8.396839 3.783202 2.177921 9.080896 9.048337 8.760409 5.069534 1.097417 3.888035 3.439248 6.100970 6.142109 2.178675 5.211235 3.918125 6.207684 3.441536 2.320241 3.809292 8.995180 10.163117 8.827648 8.749426 8.971023 10.131271 8.502082 9.864860 8.429965 5.425389 0.000000 6.066623 6.006829 4.112792 4.544121 2.734292 7.315255 2.179648 3.358223 8.396315 7.912606 7.183035 3.439057 3.566803 1.097973 4.429087 5.458842 3.914771 4.730735 2.176378 5.411890 3.440767 5.541382 2.426411 4.814902 8.656582 9.338246 8.230690 7.349691 8.195494 8.886583 6.989442 8.212777 6.538678 4.339790 3.257502 0.000000 5.944875 4.251833 2.793465 4.070154 2.753968 7.025244 3.097861 2.175426 7.261963 8.284839 7.031763 3.021700 3.434485 4.251109 1.095115 4.579277 4.131638 3.921990 5.100906 2.180948 5.053876 3.446090 3.817107 2.919446 7.479217 8.237564 6.539997 8.349235 8.484382 9.173082 6.286630 8.029559 7.086158 2.645731 4.340535 4.771886 0.000000 2.301357 3.239962 2.126944 1.027411 2.809375 3.821027 3.485964 4.147997 4.597604 4.364171 4.578945 3.986514 4.924209 4.346262 5.009196 2.073341 5.130343 6.250294 5.420242 6.311354 5.757766 6.848661 2.633550 2.600436 4.491471 5.646035 4.671060 4.249801 4.260091 5.453820 4.657454 5.629292 4.452134 3.842092 4.740937 4.507024 4.892383 0.000000 5.536088 4.207547 4.938752 5.092013 4.749588 5.920709 3.440729 5.483046 6.663575 7.104531 4.938909 2.173307 6.710554 3.912816 5.318782 4.710433 1.096063 7.622780 3.438784 6.432100 2.179465 7.504608 5.528921 5.843791 7.455648 7.267693 6.119293 6.911288 7.857503 7.674573 4.169536 5.653227 4.642390 2.511241 7.127845 5.010787 4.579736 5.779698 0.000000 9.073446 8.412592 5.652493 6.849365 4.740045 10.524553 5.658435 3.448183 11.014371 11.319034 10.858641 6.717335 2.178713 5.790990 3.922709 8.076752 7.714182 1.095816 6.921539 3.440355 7.808479 2.179513 4.677641 5.349887 10.902061 12.105692 10.601300 11.115799 11.218949 12.389431 10.444294 11.958681 10.624432 6.962669 2.506493 5.264619 5.017793 6.981904 8.598872 0.000000 7.116444 6.915862 5.899447 6.143682 4.722987 8.013683 3.448973 5.358330 9.224845 8.618873 7.403850 3.925215 5.779713 2.177861 6.018607 6.614330 3.439481 6.739462 1.096090 6.949147 2.181211 7.274367 4.731186 6.776574 9.742538 9.994500 9.041767 7.943917 9.176636 9.411228 7.171614 8.261677 6.590857 5.020220 5.654963 2.503848 6.071001 6.234270 4.347606 7.296890 0.000000 8.355001 6.646106 4.985413 6.361590 4.735839 9.462361 5.231031 3.445382 9.562707 10.715167 9.517829 5.348616 3.916567 6.051031 2.174688 6.993728 6.242052 3.439074 6.851958 1.095849 6.939079 2.179889 5.575076 4.747154 9.679771 10.533916 8.779724 10.802494 10.828686 11.615648 8.734656 10.494929 9.594442 5.103908 5.013970 6.325021 2.510231 7.081858 6.649216 4.346805 7.638758 0.000000 6.906947 6.223029 6.217281 6.365196 5.472205 7.424367 3.936847 6.179958 8.496372 8.269331 6.426662 3.447827 7.047354 3.441853 6.373317 6.329266 2.182811 7.961131 2.182011 7.374429 1.096071 8.111137 5.903128 7.178874 9.241852 9.101284 8.168173 7.754988 9.038463 8.871119 5.980093 7.112766 5.737631 4.356397 7.225176 4.346877 6.000300 6.750345 2.514659 8.744532 2.515030 7.777019 0.000000 9.666927 8.404883 6.084590 7.467287 5.471422 10.973205 6.214990 3.936577 11.221544 12.030934 11.179013 6.830816 3.442462 6.661783 3.444485 8.436476 7.760411 2.180425 7.609948 2.182660 8.117168 1.095815 5.899700 5.717115 11.196274 12.268301 10.586099 11.991385 12.016701 13.030807 10.545633 12.230052 11.113990 6.845524 4.347566 6.519779 4.352061 7.917186 8.410759 2.512799 8.157650 2.513050 8.984682 0.000000 0.4532667 0.1494768 0.1278088 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= 254 254 254 254 255 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13377 LenP2D= 41628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.11D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.324476970392 -957.364906691165 -0.040429720773 -957.635603110976 -0.270696419811 -956.618617807996 1.016985302980 -957.671083120193 -1.052465312197 -957.775337886523 -0.104254766329 -957.776473633006 -0.001135746483 -957.776589065526 -0.000115432520 -957.776621624771 -0.000032559245 -957.776588708188 0.000032916583 -957.776587937768 0.000000770420 -957.776589416837 -0.000001479068 -957.776589513611 -0.000000096774 -957.776589568518 -0.000000054907 -957.776589572176 -0.000000003658 -957.776589572278 -0.000000000102 -957.776589572306 -0.000000000028 -957.776589572 17 9.538643276071e+02 -5.795409219038e+03 2.101740975667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25355345e-02 3.38367589e-01 9.38927599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 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 1 1 -0.000887567 0.002844139 0.018857967 0.013789075 -0.007772687 -0.063845839 0.020754885 -0.015543078 0.013064927 -0.010740977 0.019891217 -0.017750258 -0.006866178 -0.006880303 -0.006253338 0.000606616 0.001593063 0.005745014 -0.002045366 -0.006321323 0.007939653 -0.008676195 -0.001534158 0.008722045 0.000353964 -0.009413475 -0.009232396 -0.006322898 0.002054369 0.002931238 0.003747353 0.005954496 -0.011605162 -0.001378923 -0.008401830 -0.009552249 -0.000313032 -0.000008737 0.003585911 0.000551160 -0.000035261 0.002513854 -0.005957790 0.000570151 -0.008782781 -0.000325997 -0.006058376 0.067140175 -0.002940541 0.001046710 -0.008268714 0.007690889 -0.000382593 0.007744135 0.002260971 0.008100276 0.006646441 0.001274138 -0.000654918 -0.009561539 -0.002905180 0.009674326 -0.003162624 0.010692968 -0.001305652 -0.001334453 0.002167231 -0.000825373 -0.005423313 0.002301991 0.006887068 -0.002497522 -0.000893635 -0.002339791 0.006085328 -0.006904468 0.002594150 -0.001051441 -0.000032026 0.001747540 -0.000591332 0.002753945 0.004167759 -0.000507102 0.000307184 -0.005068944 0.000987740 -0.006362246 0.001241358 -0.002931661 -0.001112839 -0.001593676 0.000406291 -0.007909682 0.000941116 -0.000862705 0.000710683 0.003704846 0.004993128 -0.000053342 -0.001109064 0.002168254 -0.003042082 -0.000043756 0.005258120 0.002148899 -0.001843818 0.005791423 -0.001251807 0.000111880 -0.000954342 -0.001891056 -0.004706888 -0.002420313 -0.002002403 0.000660981 -0.004215341 0.003464129 -0.000470065 0.003528250 0.000516727 0.004231926 0.003165028 0.001498028 -0.000233791 -0.004219056 -0.001701454 0.005164955 -0.001385655 0.004926850 -0.000634770 -0.000865786 0.067140175 0.010058451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.794129209972 -957.794140106803 -0.000010896832 -957.794140092243 0.000000014560 -957.794140147667 -0.000000055424 -957.794140158303 -0.000000010636 -957.794140160076 -0.000000001773 -957.794140160251 -0.000000000176 -957.794140160265 -0.000000000014 -957.794140160 8 9.529099449221e+02 -5.717900680788e+03 2.063701888587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783749 -18.734876 -14.046166 -14.027685 -10.035357 -9.968352 -9.948056 -9.918998 -9.909999 -9.909611 -9.908794 -9.907709 -9.907433 -9.904407 -9.899765 -9.898707 -9.898079 -9.896091 -9.888674 -9.884983 -9.879206 -9.878152 -0.992718 -0.917268 -0.905160 -0.792401 -0.769197 -0.757997 -0.724813 -0.690083 -0.676541 -0.669903 -0.664525 -0.621368 -0.618769 -0.608643 -0.561490 -0.549136 -0.539004 -0.535449 -0.521917 -0.509063 -0.485854 -0.463133 -0.450304 -0.442090 -0.439415 -0.415042 -0.405441 -0.400745 -0.399865 -0.391004 -0.383884 -0.381023 -0.375452 -0.374310 -0.364539 -0.360952 -0.359847 -0.352517 -0.340031 -0.334690 -0.326618 -0.317243 -0.316581 -0.306386 -0.301903 -0.300940 -0.300402 -0.292705 -0.289274 -0.285281 -0.237572 -0.230800 -0.230609 -0.225794 -0.216995 -0.212821 -0.209263 -0.196211 -0.047682 -0.042053 -0.028339 -0.023528 0.000463 0.048337 0.068226 0.084777 0.085668 0.090230 0.093954 0.103887 0.105127 0.116238 0.117471 0.124595 0.125038 0.128043 0.132313 0.135461 0.139651 0.143745 0.147841 0.157637 0.159586 0.165360 0.168053 0.174854 0.176267 0.178595 0.181719 0.190260 0.199489 0.201205 0.206460 0.208986 0.210165 0.220563 0.228682 0.235667 0.244288 0.246250 0.256690 0.262416 0.268922 0.272617 0.277474 0.282116 0.284559 0.285194 0.289326 0.290808 0.303866 0.315097 0.322380 0.328366 0.331640 0.335398 0.345027 0.349907 0.352252 0.360542 0.362330 0.363508 0.371042 0.374957 0.376156 0.377946 0.384852 0.386023 0.389746 0.391530 0.398286 0.401586 0.410019 0.412466 0.417763 0.421571 0.428589 0.436110 0.444884 0.452799 0.458846 0.476988 0.482148 0.491946 0.498120 0.504874 0.508021 0.516016 0.528056 0.533205 0.549123 0.557510 0.581631 0.599581 0.608796 0.613678 0.621677 0.623397 0.630714 0.638777 0.651238 0.655257 0.668215 0.681182 0.696180 0.712920 0.733891 0.762408 0.780308 0.790261 0.810558 0.824748 0.837428 0.848835 0.865507 0.870984 0.898866 0.901033 0.904182 0.916884 0.923993 0.938660 0.944507 0.949591 0.952930 0.965970 0.978728 0.996339 1.009853 1.023469 1.042838 1.052036 1.062778 1.073964 1.080480 1.098380 1.123459 1.131378 1.138272 1.140737 1.166810 1.170584 1.181561 1.195509 1.204898 1.229381 1.239613 1.250449 1.257484 1.293544 1.302911 1.345809 1.382560 1.392604 1.439678 1.485584 1.531351 1.551064 1.719512 1.785233 22.282074 22.377121 22.386229 22.491636 22.535304 22.556105 22.568058 22.575265 22.631584 22.635310 22.639787 22.649020 22.668418 22.680465 22.684890 22.702008 22.772365 22.802858 31.463513 31.511727 41.553760 41.571042 29.116039 29.117174 22.046650 22.049063 15.959428 15.962992 15.957469 15.954770 15.954877 15.955757 15.956220 15.955759 15.954839 15.954355 15.955880 15.954762 15.956206 15.955717 15.953960 15.955604 15.955792 15.955782 2.375930 2.474345 2.351407 1.585383 1.521865 1.666024 1.566338 1.742057 1.607955 1.634162 1.609888 1.364235 1.346030 1.647958 1.683345 1.485415 1.516082 1.482248 1.511427 1.508546 1.447852 1.209422 1.093034 1.505435 1.322495 1.331075 1.329326 1.266576 1.403624 1.381515 1.376940 1.626797 1.242022 1.286223 1.292244 1.283799 1.287007 1.616672 1.175000 1.140764 1.042014 1.108442 1.106211 1.271943 1.416906 1.344912 1.380070 1.437131 1.426494 1.848276 2.306429 1.215861 1.376042 1.699932 1.231323 2.321587 1.298463 1.785378 1.452887 1.351376 1.399789 1.465531 2.374641 2.439749 1.349274 1.645406 1.420058 1.170883 1.426386 1.335255 1.238144 1.233819 1.475623 1.292530 1.147343 1.247654 1.238067 1.436924 1.305589 1.253236 1.568409 1.337332 1.240942 1.133663 0.992294 1.308915 1.206396 1.087810 1.661816 1.313619 1.770473 1.560028 1.325494 1.340864 1.406008 1.158847 1.273827 1.121679 1.306081 1.459527 1.513554 1.587288 1.676273 1.555431 1.477795 1.257639 1.344654 1.447833 1.329867 1.349849 1.339630 1.529070 1.403952 1.679060 1.674981 1.571151 1.492530 1.987838 1.574943 1.800900 1.676516 1.737271 1.794161 1.207797 1.400536 2.211143 2.293377 1.860193 1.926248 1.958916 1.785466 1.827653 2.186488 1.787754 2.006452 1.895071 1.958830 2.061386 2.090989 2.143791 2.112153 1.814504 1.992687 1.979810 2.303308 2.014219 2.228234 2.210237 2.285134 2.036732 1.899800 2.114268 1.832888 2.340906 2.213870 2.410771 2.753381 2.734050 2.403706 2.742047 1.983406 2.124002 1.950775 2.309425 2.357033 2.548464 2.642577 2.414100 2.408817 2.478201 2.890922 2.593525 2.522841 2.766115 2.823589 2.761449 2.828112 2.860793 2.859522 2.956525 2.940184 2.890469 2.907533 2.897480 3.126679 2.996502 2.888212 2.977113 2.782736 2.840936 2.992528 2.958594 2.751248 2.641181 2.927346 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13237 0.85934 0.94349 0.91025 0.96393 1.28216 1.17478 0.17931 0.49145 0.40228 1.13250 0.85919 0.97117 0.85531 1.28803 1.07559 1.02572 0.44345 0.40918 0.22811 1.15934 0.83098 0.83174 0.78355 0.81295 0.96382 1.25309 0.06860 0.17441 0.45563 1.15910 0.83125 0.81851 0.71653 0.88622 1.24334 0.97601 0.09160 0.49014 0.19688 1.17435 0.81390 0.72449 0.72676 0.84908 0.83964 0.91301 0.05051 0.07653 0.19521 1.17462 0.81396 0.75697 0.43784 0.68638 0.90637 0.86316 0.01488 0.00846 -0.00218 1.17441 0.81393 0.75622 0.39230 0.79705 0.89014 0.89277 0.13943 -0.17407 -0.18197 1.17440 0.81393 0.75389 0.40634 0.88622 0.77599 0.91989 -0.13340 0.21313 -0.26589 1.17423 0.81430 0.72496 0.69909 0.93015 0.87576 0.91325 0.21813 0.15307 0.20837 1.17425 0.81424 0.72729 0.69563 0.89463 0.93180 0.88625 0.17728 0.23823 0.16340 1.17423 0.81430 0.72489 0.69978 0.93158 0.86744 0.92073 0.21189 0.14246 0.21937 1.17438 0.81398 0.75297 0.56894 0.77922 0.94992 0.88762 0.19891 0.10940 0.13874 1.17439 0.81405 0.75143 0.55987 0.91209 0.77151 0.92852 0.09029 0.24619 0.20861 1.17438 0.81405 0.75015 0.55803 0.79391 0.91784 0.90415 0.23683 0.05204 0.22425 1.17438 0.81400 0.75312 0.55667 0.92499 0.76112 0.92699 0.08925 0.21402 0.13505 1.17455 0.81431 0.80596 0.12214 0.82128 0.77453 0.86149 0.03871 0.14337 0.06939 1.17441 0.81412 0.75457 0.53408 0.78379 0.91611 0.90442 0.24007 -0.03065 0.16646 1.17442 0.81415 0.75529 0.52211 0.91490 0.76359 0.92565 0.07588 0.23132 0.04506 1.17442 0.81415 0.75504 0.52246 0.78421 0.92715 0.89289 0.20789 0.09364 0.05689 1.17442 0.81412 0.75516 0.52736 0.90684 0.76160 0.93527 -0.00732 0.23457 0.12672 1.17442 0.81417 0.75493 0.53623 0.78345 0.93345 0.88519 0.20652 0.12029 0.03653 1.17443 0.81417 0.75578 0.53626 0.92771 0.76358 0.90931 0.13889 0.23946 -0.01837 0.51489 0.28529 0.49880 0.20756 0.50945 0.27302 0.50903 0.28315 0.50647 0.22394 0.50968 0.26248 0.50979 0.26457 0.50897 0.28748 0.50670 0.22641 0.50903 0.28541 0.50899 0.26840 0.50764 0.19026 0.51643 0.25584 0.51659 0.26155 0.51332 0.22471 0.48922 0.20500 0.51632 0.25590 0.51612 0.25807 0.51650 0.26221 0.51576 0.25731 0.51627 0.25835 0.51579 0.25492 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N 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 H H -0.339357 -0.288250 -0.334110 -0.409571 -0.363468 0.339537 0.499798 0.455509 -0.711317 -0.702985 -0.706674 -0.374074 -0.456942 -0.425616 -0.349596 0.374270 -0.257390 -0.222361 -0.228739 -0.228725 -0.245188 -0.241203 0.199826 0.293643 0.217527 0.207821 0.269592 0.227845 0.225633 0.203550 0.266899 0.205565 0.222613 0.302100 0.227735 0.221860 0.261978 0.305780 0.227781 0.225812 0.221291 0.226933 0.225380 0.229288 0.00000 -4.41769396e-02 -1.93515437e-01 1.02986345e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1123 -0.4919 2.6177 2.6658 -113.4895 -126.9384 -124.2811 -3.3811 2.2916 -2.7758 8.0802 -5.3688 -2.7114 -3.3811 2.2916 -2.7758 7.9745 22.9321 12.7619 2.1300 -40.2128 -6.0557 36.4232 2.7203 1.8584 13.2550 -7580.7629 -2269.2253 -896.4505 -315.0813 -218.5310 -149.1263 16.8565 -302.5797 9.2631 -1877.5508 -1499.9252 -549.5468 34.4506 -94.3038 -90.4214 0 -957.7941402 5.273E-9 6.309E-6 6.007424,-3.9915344,-2.0158897,-2.5137495,1.7037269,-2.0637524 C01 [X(C18H22N2O2)] -0.0441769 -0.1935154 1.0298635 @ 0.000011710 0.000014670 0.000017198 0.000009470 0.000004669 0.000000606 -0.000013692 -0.000008102 -0.000014513 0.000018667 0.000004171 0.000011908 0.000004798 -0.000000361 0.000016763 -0.000006134 -0.000008652 -0.000000441 0.000003399 0.000000865 0.000008598 -0.000007112 -0.000002762 -0.000003618 0.000000613 0.000013263 0.000006938 0.000000849 -0.000002512 -0.000007963 -0.000007016 -0.000005468 0.000000661 -0.000000360 -0.000002697 -0.000004526 0.000002669 0.000005199 -0.000000479 -0.000001640 -0.000006946 0.000000402 -0.000004723 -0.000001652 -0.000007302 -0.000017522 -0.000008065 -0.000021077 -0.000002860 -0.000006863 -0.000002876 0.000000665 -0.000002588 0.000001675 0.000001670 0.000005190 0.000004773 0.000001957 -0.000001981 -0.000007184 0.000002202 0.000009478 0.000006691 0.000006001 -0.000000499 -0.000008133 0.000003850 -0.000003043 -0.000012179 0.000000585 0.000003481 0.000000283 -0.000002049 -0.000006641 0.000001889 -0.000006057 0.000001272 -0.000004279 -0.000001366 0.000002478 -0.000003671 0.000003567 0.000004198 0.000005307 0.000001602 -0.000006551 0.000003041 -0.000000730 0.000001437 -0.000000275 0.000001339 0.000003023 0.000000639 -0.000005188 0.000006501 0.000001621 0.000003268 0.000006821 0.000008387 -0.000000990 0.000001713 0.000000924 -0.000000308 -0.000005083 0.000002165 0.000003532 -0.000002410 0.000007575 -0.000003554 0.000000140 -0.000002489 -0.000006472 -0.000007844 -0.000002879 -0.000002230 0.000003167 0.000000082 0.000003361 -0.000004053 -0.000001440 0.000002999 0.000000269 0.000007969 -0.000000672 0.000000892 -0.000007867 -0.000001053 0.000003976 0.000003030 0.000002956 -0.000002099 -0.000005935 276.2047999999998 AuxInfo=1/0/N:9,10,11,21,22,17,19,18,20,12,14,13,15,7,8,5,16,6,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44OO1NNCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s5;s5;s6;s6;s6;s7;s8;s7;s8;s1s2s4;s12;s13;s14;s15;s17s19;s18s20;s5;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000288075 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:9,10,11,21,22,17,19,18,20,12,14,13,15,7,8,5,16,6,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44OO1NNCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s5;s5;s6;s6;s6;s7;s8;s7;s8;s1s2s4;s12;s13;s14;s15;s17s19;s18s20;s5;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26482.inp" -scrdir="/scratch/" chk=000288075-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 000288075 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 16 16 14 14 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000051 0.097195 0.026054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.851305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.4947140207 264 616 264 80 80 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:9,10,11,21,22,17,19,18,20,12,14,13,15,7,8,5,16,6,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44OO1NNCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s5;s5;s6;s6;s6;s7;s8;s7;s8;s1s2s4;s12;s13;s14;s15;s17s19;s18s20;s5;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378701 0.000000 3.584351 2.881646 0.000000 2.242174 2.366091 1.403358 0.000000 4.544051 4.009879 1.487895 2.450339 0.000000 1.520879 2.937692 4.944995 3.688654 5.926645 0.000000 4.661042 4.004495 2.505606 3.065140 1.536591 5.838122 0.000000 5.917462 5.033737 2.434780 3.729458 1.534854 7.279878 2.550374 0.000000 2.500473 3.088278 5.393545 4.297212 6.616929 1.542186 6.711300 7.795187 0.000000 2.375915 4.385669 5.946860 4.572753 6.811442 1.538965 6.769179 8.241759 2.546747 0.000000 2.500188 3.090924 5.368990 4.292323 6.134377 1.542137 5.659770 7.489400 2.565882 2.546336 0.000000 4.474957 3.299600 2.904539 3.306093 2.578615 5.376393 1.416133 3.442029 6.142401 6.513596 4.935796 0.000000 6.951658 6.341585 3.569874 4.743052 2.562489 8.389569 3.585369 1.415640 8.952808 9.208594 8.687580 4.692528 0.000000 5.582724 5.268825 3.775616 4.184730 2.546084 6.721808 1.416564 3.330309 7.777716 7.461151 6.430366 2.444018 3.936677 0.000000 6.429863 5.030336 2.965793 4.350039 2.562401 7.649095 3.199666 1.418718 7.964690 8.796921 7.755612 3.567995 2.444463 4.148617 0.000000 1.405183 1.253905 2.439659 1.392882 3.548677 2.537039 3.728134 4.793280 3.075288 3.724857 3.068308 3.433792 5.957495 4.882506 5.134675 0.000000 5.272015 4.182382 4.301612 4.532469 3.871535 5.908113 2.451055 4.654472 6.777411 6.997383 5.112828 1.412950 5.802313 2.816800 4.700051 4.430692 0.000000 8.234627 7.415421 4.732662 6.001413 3.865606 9.648907 4.780548 2.457678 10.103231 10.530404 9.935214 5.743851 1.413985 5.089193 2.826898 7.162333 6.780580 0.000000 6.246049 5.866846 4.935584 5.213320 3.853921 7.160442 2.458053 4.573904 8.293609 7.893684 6.573829 2.829135 5.210698 1.412380 5.154972 5.633831 2.444163 6.234988 0.000000 7.793190 6.324483 4.288310 5.689432 3.861300 9.006773 4.497324 2.454392 9.232108 10.166764 9.127173 4.867252 2.820721 5.256043 1.411359 6.487772 5.865899 2.445657 6.191229 0.000000 6.112637 5.413221 5.150681 5.361046 4.376245 6.793987 2.840778 5.124008 7.843940 7.680741 5.967901 2.454629 6.024936 2.447546 5.389679 5.446848 1.414115 6.998526 1.414709 6.462219 0.000000 8.606199 7.410671 5.025035 6.402612 4.375612 9.926195 5.155262 2.840763 10.230683 10.965484 10.133425 5.819290 2.448453 5.657528 2.451707 7.392017 6.811001 1.413345 6.671867 1.415456 7.194295 0.000000 4.687512 4.696732 2.156181 2.703281 1.118512 6.148323 2.153338 2.149171 6.965842 6.802354 6.477713 3.410925 2.590119 2.645528 3.450700 3.971620 4.572412 4.002018 4.038295 4.602245 4.829112 4.825814 0.000000 4.144633 3.439640 1.028160 2.034447 2.114088 5.497786 3.396073 2.515392 5.732354 6.466454 6.101874 3.833355 3.462070 4.613741 2.935858 3.053438 5.244203 4.466071 5.841760 4.062713 6.106405 4.714819 2.623442 0.000000 2.708912 3.564832 5.423313 4.315692 6.727572 2.188020 7.057192 7.852340 1.104698 2.778885 3.520319 6.664286 8.913202 8.149171 8.086747 3.333404 7.459999 10.042326 8.816791 9.308870 8.508517 10.222675 6.983579 5.592248 0.000000 3.457729 4.023067 6.472173 5.373645 7.666208 2.176412 7.661935 8.856940 1.105556 2.801800 2.844755 7.003588 10.034597 8.682366 8.987081 4.117734 7.494957 11.184907 9.088661 10.248928 8.544855 11.284174 8.018384 6.828287 1.790192 0.000000 2.808373 2.447428 5.012333 4.139176 6.285583 2.192071 6.363873 7.335186 1.101265 3.507228 2.797743 5.656964 8.571165 7.537566 7.327191 2.850390 6.315063 9.639062 8.047913 8.544889 7.504458 9.629695 6.797565 5.326156 1.795921 1.794071 0.000000 2.601838 4.740803 5.969331 4.597665 6.612889 2.185747 6.452841 8.108488 3.506278 1.103588 2.772432 6.315873 9.002568 6.954676 8.788694 3.945127 6.705337 10.371453 7.317440 10.181604 7.202767 10.906481 6.488266 6.589776 3.781799 3.819844 4.351486 0.000000 2.600053 4.739603 5.982375 4.598178 6.927384 2.186617 7.119816 8.304670 2.776561 1.103699 3.506425 7.014840 9.179048 7.854651 8.916403 3.947595 7.666304 10.481157 8.447840 10.245554 8.363916 10.967255 6.828770 6.351352 2.550915 3.133048 3.785813 1.791464 0.000000 3.368968 5.113061 6.952099 5.603094 7.836394 2.178566 7.707903 9.260570 2.818761 1.104674 2.820969 7.332980 10.267602 8.384141 9.749435 4.636784 7.690014 11.580818 8.704730 11.118492 8.379863 11.970344 7.870379 7.473458 3.159159 2.621628 3.828827 1.793748 1.793565 0.000000 2.811096 2.453428 4.990693 4.138833 5.778902 2.191654 5.243963 7.013386 2.794316 3.506719 1.101139 4.315764 8.298195 6.137471 7.103170 2.846705 4.477789 9.467488 6.258467 8.435491 5.509667 9.530826 6.300146 5.727932 3.798782 3.176259 2.574224 3.783886 4.351781 3.828591 0.000000 3.456952 4.028990 6.452198 5.370055 7.235701 2.176135 6.717983 8.578356 2.848283 2.797366 1.105518 5.925881 9.788854 7.442413 8.796627 4.113832 5.960777 11.027825 7.476653 10.153141 6.779918 11.194312 7.578639 7.156434 3.857807 2.681529 3.186949 3.121761 3.818085 2.619747 1.794710 0.000000 2.703587 3.560443 5.372724 4.299311 5.891430 2.187423 5.256332 7.320357 3.519624 2.782061 1.104478 4.651606 8.446873 5.815820 7.724285 3.314559 4.688344 9.744269 5.852728 9.121632 5.323488 10.047139 6.126235 6.211738 4.353323 3.857081 3.798384 2.550525 3.782571 3.168882 1.794570 1.791108 0.000000 4.088006 2.441003 2.549163 2.963504 2.781133 4.923918 2.172838 3.560779 5.451126 6.215415 4.594036 1.095407 4.938159 3.433758 3.432914 2.862634 2.184980 5.928146 3.924192 4.744642 3.449629 5.851398 3.746890 3.377298 5.957487 6.327219 4.836632 6.204871 6.671032 7.008597 3.845005 5.574743 4.559624 0.000000 6.913357 6.678377 3.852600 4.790587 2.761787 8.396839 3.783201 2.177922 9.080897 9.048337 8.760409 5.069535 1.097418 3.888036 3.439248 6.100970 6.142110 2.178675 5.211235 3.918126 6.207685 3.441536 2.320241 3.809292 8.995181 10.163117 8.827648 8.749427 8.971022 10.131271 8.502083 9.864861 8.429964 5.425390 0.000000 6.066624 6.006829 4.112792 4.544121 2.734292 7.315255 2.179648 3.358223 8.396315 7.912606 7.183035 3.439057 3.566803 1.097973 4.429087 5.458842 3.914770 4.730735 2.176377 5.411890 3.440766 5.541382 2.426412 4.814902 8.656582 9.338246 8.230691 7.349692 8.195494 8.886583 6.989442 8.212777 6.538678 4.339790 3.257502 0.000000 5.944875 4.251833 2.793465 4.070153 2.753968 7.025243 3.097861 2.175426 7.261963 8.284838 7.031764 3.021700 3.434485 4.251110 1.095115 4.579276 4.131638 3.921990 5.100906 2.180949 5.053876 3.446091 3.817108 2.919445 7.479217 8.237564 6.539997 8.349235 8.484382 9.173082 6.286630 8.029559 7.086157 2.645730 4.340536 4.771886 0.000000 2.301357 3.239962 2.126944 1.027412 2.809374 3.821028 3.485964 4.147996 4.597605 4.364171 4.578946 3.986514 4.924208 4.346262 5.009196 2.073341 5.130343 6.250293 5.420242 6.311354 5.757766 6.848660 2.633549 2.600437 4.491472 5.646035 4.671061 4.249802 4.260091 5.453821 4.657454 5.629292 4.452134 3.842091 4.740937 4.507023 4.892382 0.000000 5.536088 4.207548 4.938752 5.092013 4.749587 5.920709 3.440729 5.483046 6.663576 7.104530 4.938910 2.173307 6.710554 3.912815 5.318782 4.710434 1.096063 7.622779 3.438784 6.432100 2.179465 7.504608 5.528921 5.843791 7.455648 7.267693 6.119294 6.911288 7.857503 7.674573 4.169537 5.653227 4.642390 2.511242 7.127845 5.010786 4.579736 5.779698 0.000000 9.073446 8.412592 5.652493 6.849365 4.740046 10.524553 5.658435 3.448183 11.014371 11.319034 10.858642 6.717336 2.178714 5.790990 3.922709 8.076752 7.714182 1.095817 6.921538 3.440356 7.808479 2.179513 4.677641 5.349887 10.902062 12.105692 10.601301 11.115800 11.218948 12.389432 10.444294 11.958682 10.624432 6.962669 2.506493 5.264618 5.017793 6.981904 8.598872 0.000000 7.116444 6.915862 5.899447 6.143682 4.722986 8.013683 3.448973 5.358330 9.224845 8.618872 7.403850 3.925215 5.779712 2.177861 6.018606 6.614329 3.439481 6.739461 1.096090 6.949147 2.181211 7.274366 4.731186 6.776574 9.742538 9.994500 9.041767 7.943917 9.176635 9.411229 7.171614 8.261677 6.590857 5.020220 5.654962 2.503847 6.071001 6.234269 4.347606 7.296890 0.000000 8.355001 6.646106 4.985414 6.361589 4.735840 9.462361 5.231031 3.445382 9.562708 10.715167 9.517830 5.348617 3.916567 6.051031 2.174689 6.993728 6.242052 3.439074 6.851958 1.095849 6.939079 2.179889 5.575077 4.747154 9.679772 10.533917 8.779725 10.802495 10.828686 11.615648 8.734656 10.494930 9.594441 5.103908 5.013971 6.325021 2.510232 7.081858 6.649216 4.346805 7.638758 0.000000 6.906947 6.223029 6.217281 6.365196 5.472204 7.424367 3.936847 6.179958 8.496372 8.269330 6.426662 3.447826 7.047354 3.441853 6.373316 6.329267 2.182811 7.961131 2.182011 7.374429 1.096070 8.111137 5.903129 7.178874 9.241852 9.101284 8.168174 7.754989 9.038463 8.871119 5.980093 7.112766 5.737631 4.356398 7.225177 4.346876 6.000300 6.750345 2.514659 8.744532 2.515030 7.777019 0.000000 9.666927 8.404884 6.084591 7.467286 5.471423 10.973205 6.214990 3.936577 11.221544 12.030934 11.179014 6.830817 3.442462 6.661784 3.444486 8.436476 7.760411 2.180425 7.609949 2.182660 8.117169 1.095816 5.899701 5.717115 11.196274 12.268302 10.586100 11.991385 12.016701 13.030807 10.545633 12.230052 11.113990 6.845525 4.347566 6.519779 4.352062 7.917186 8.410759 2.512800 8.157650 2.513050 8.984682 0.000000 C18H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:9,10,11,21,22,17,19,18,20,12,14,13,15,7,8,5,16,6,3,4,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,21.1/rA:44OO1NNCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s5;s5;s6;s6;s6;s7;s8;s7;s8;s1s2s4;s12;s13;s14;s15;s17s19;s18s20;s5;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4532667 0.1494768 0.1278088 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= 15576 NPrTT= 79134 LenC2= 13377 LenP2D= 41628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.11D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.352371347870 -957.330803767889 0.021567579980 -957.623388975909 -0.292585208020 -957.520885484296 0.102503491614 -957.755790714531 -0.234905230236 -957.793011377918 -0.037220663387 -957.793888490648 -0.000877112730 -957.794108640362 -0.000220149714 -957.794132267467 -0.000023627105 -957.794137290302 -0.000005022835 -957.794226804569 -0.000089514267 -957.794227416016 -0.000000611447 -957.794227214748 0.000000201268 -957.794227623243 -0.000000408495 -957.794227639184 -0.000000015941 -957.794227640178 -0.000000000994 -957.794227640310 -0.000000000133 -957.794227640346 -0.000000000036 -957.794227640 18 9.529094157515e+02 -5.717899710337e+03 2.063701352924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135319. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.44D+02 5.94D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.15D+02 3.41D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.86D-01 4.28D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 9.17D-05 7.16D-04. 81 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.52D-08 1.66D-05. 9 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.83D-12 8.80D-08. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 8.99D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 621 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.239 25.013 191.166 14.533 -0.797 189.683 373.950 44.505 317.328 48.804 -1.330 414.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4439.300S 2018-04-14T22:43:01.000+02:00 -18.78374 -18.73487 -14.04617 -14.02769 -10.03537 -9.96835 -9.94806 -9.91900 -9.91000 -9.90962 -9.90880 -9.90771 -9.90746 -9.90441 -9.89979 -9.89874 -9.89809 -9.89611 -9.88870 -9.88497 -9.87920 -9.87815 -0.99271 -0.91727 -0.90516 -0.79241 -0.76921 -0.75800 -0.72481 -0.69008 -0.67654 -0.66991 -0.66453 -0.62137 -0.61877 -0.60865 -0.56149 -0.54914 -0.53901 -0.53546 -0.52192 -0.50907 -0.48586 -0.46314 -0.45032 -0.44209 -0.43942 -0.41505 -0.40544 -0.40074 -0.39987 -0.39101 -0.38389 -0.38102 -0.37545 -0.37431 -0.36454 -0.36096 -0.35985 -0.35252 -0.34003 -0.33469 -0.32663 -0.31725 -0.31659 -0.30640 -0.30190 -0.30094 -0.30041 -0.29271 -0.28928 -0.28528 -0.23757 -0.23080 -0.23061 -0.22579 -0.21700 -0.21282 -0.20927 -0.19622 -0.04769 -0.04206 -0.02835 -0.02354 0.00044 0.04833 0.06822 0.08477 0.08566 0.09023 0.09395 0.10387 0.10509 0.11622 0.11744 0.12458 0.12504 0.12804 0.13231 0.13543 0.13963 0.14373 0.14783 0.15763 0.15958 0.16537 0.16805 0.17485 0.17626 0.17859 0.18170 0.19024 0.19949 0.20119 0.20644 0.20897 0.21016 0.22054 0.22863 0.23564 0.24419 0.24625 0.25663 0.26238 0.26889 0.27260 0.27740 0.28210 0.28450 0.28517 0.28932 0.29079 0.30378 0.31505 0.32235 0.32835 0.33163 0.33536 0.34505 0.34989 0.35221 0.36050 0.36231 0.36347 0.37102 0.37495 0.37615 0.37794 0.38483 0.38599 0.38971 0.39150 0.39826 0.40155 0.40999 0.41239 0.41774 0.42147 0.42853 0.43609 0.44484 0.45277 0.45884 0.47698 0.48211 0.49193 0.49812 0.50480 0.50802 0.51600 0.52800 0.53318 0.54909 0.55746 0.58158 0.59959 0.60878 0.61363 0.62168 0.62339 0.63076 0.63877 0.65127 0.65527 0.66823 0.68115 0.69613 0.71291 0.73386 0.76243 0.78031 0.79021 0.81055 0.82471 0.83741 0.84883 0.86546 0.87098 0.89884 0.90100 0.90416 0.91687 0.92398 0.93865 0.94449 0.94958 0.95294 0.96596 0.97872 0.99634 1.00985 1.02344 1.04286 1.05203 1.06277 1.07396 1.08045 1.09834 1.12340 1.13137 1.13825 1.14073 1.16680 1.17058 1.18155 1.19550 1.20488 1.22938 1.23960 1.25044 1.25747 1.29353 1.30289 1.34577 1.38253 1.39260 1.43962 1.48558 1.53133 1.55105 1.71950 1.78520 22.28206 22.37711 22.38622 22.49164 22.53530 22.55610 22.56804 22.57525 22.63158 22.63531 22.63978 22.64903 22.66841 22.68045 22.68489 22.70199 22.77236 22.80284 31.46351 31.51172 41.55376 41.57105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N 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 H H -0.339225 -0.288099 -0.334116 -0.409415 -0.363617 0.339286 0.499795 0.455473 -0.711099 -0.702929 -0.706581 -0.374340 -0.457011 -0.425824 -0.349412 0.373876 -0.257252 -0.222333 -0.228693 -0.228749 -0.245193 -0.241192 0.199828 0.293672 0.217491 0.207762 0.269589 0.227835 0.225607 0.203511 0.266910 0.205568 0.222626 0.302288 0.227758 0.221986 0.261923 0.305781 0.227781 0.225796 0.221290 0.226957 0.225409 0.229281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.339225 -0.288099 -0.040444 -0.103633 -0.163789 0.339286 0.499795 0.455473 -0.016257 -0.045977 -0.011477 -0.072052 -0.229253 -0.203838 -0.087489 0.373876 -0.029471 0.003463 -0.007402 -0.001792 -0.019784 -0.011911 0.00000 -2.62057753e-02 -2.49992370e-01 -1.01809239e+00 2.50239088e+02 2.50127655e+01 1.91165688e+02 1.45325975e+01 -7.97185173e-01 1.89683366e+02 -4.5081 0.0005 0.0006 0.0008 5.1599 8.7281 18.7933 24.6926 31.9761 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 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|A|A|A|A|A|A|A|A|A 18.4369 24.6449 31.9509 44.1740 50.7473 61.1595 79.0525 114.6397 125.2252 132.5155 173.2456 203.3396 207.0422 222.5623 236.2392 244.4904 250.0195 276.8066 298.8898 323.1257 329.2645 378.3452 403.3576 407.7178 408.3893 431.8194 446.3066 471.2564 478.5942 540.8548 562.9212 612.3445 615.5990 622.0074 638.8297 676.6547 696.9673 701.8094 709.7206 719.1966 752.6859 758.3943 766.2094 822.6139 837.2681 852.5303 859.5834 862.4110 913.9817 918.8161 921.2917 936.3663 953.5791 962.6061 976.1329 983.6704 989.6793 990.9717 996.5581 1009.3533 1023.9001 1026.1700 1029.3577 1032.9445 1053.3259 1078.3665 1095.6324 1125.4960 1171.2618 1172.5799 1185.5507 1187.5889 1188.5380 1191.9529 1207.8020 1231.7086 1255.3826 1264.3828 1270.6902 1295.8391 1332.9079 1338.8141 1372.6029 1377.0645 1385.1964 1386.7873 1398.9139 1437.1512 1441.6301 1442.3951 1444.6956 1465.7690 1467.5116 1470.0354 1478.3993 1479.8858 1482.5733 1500.2249 1505.8496 1593.9497 1595.4916 1609.5283 1614.1865 1669.3660 2865.5897 2988.5784 2989.9400 2994.9928 3079.9950 3083.9106 3096.0581 3098.0905 3107.1994 3114.2849 3114.8687 3117.6332 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