Gaussian 09 GINC-KIMIK2028 CBGUSER 000232676 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:21,17,16,15,12,19,20,11,13,14,10,3,7,18,9,8,5,4,6,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38ONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s4;s1s2;s2;s5;s6;s9s10;s5;s8;s8;s9;s12;s15s16;;s13s18;s14s18;s18;s3;s3;s7;s7;s10;s11;s12;s13;s14;s15;s16;s19;s20;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26488.inp" -scrdir="/scratch/" chk=000232676.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 000232676 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 21 21 21 6 7 3 7 8 4 22 23 5 6 9 12 10 24 25 13 14 11 15 11 26 27 16 28 19 29 20 30 17 31 17 32 35 19 20 21 33 34 36 37 38 1.3754 1.4734 1.4993 1.4644 1.4567 1.5064 1.114 1.1161 1.4328 1.3845 1.4225 1.4321 1.4298 1.1084 1.1092 1.4062 1.4039 1.4342 1.4293 1.3676 1.0881 1.0906 1.3731 1.0883 1.3943 1.0894 1.3951 1.0923 1.373 1.0895 1.4237 1.0895 1.0878 1.4049 1.4039 1.4943 1.0885 1.0887 1.1003 1.0981 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 7 2 2 2 4 4 22 3 3 5 4 4 9 1 1 4 1 1 1 2 2 24 2 2 13 5 5 11 6 6 11 9 9 10 5 5 16 8 8 19 8 8 20 9 9 17 12 12 17 15 15 16 19 19 20 13 13 18 14 14 18 18 18 18 36 36 37 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 7 8 8 4 22 23 22 23 23 5 6 6 9 12 12 4 10 10 2 24 25 24 25 25 13 14 14 11 15 15 11 26 26 10 27 27 16 28 28 19 29 29 20 30 30 17 31 31 17 32 32 16 35 35 20 21 21 18 33 33 18 34 34 36 37 38 37 38 38 115.844 111.3943 113.397 115.7392 113.1261 108.9072 107.0634 110.6506 109.8849 106.9641 121.6032 119.8992 118.4975 119.1846 122.3443 118.4711 123.6078 113.4287 122.9482 113.7659 101.551 106.0417 113.0609 110.0314 111.9739 116.3721 123.4485 120.1546 119.9143 119.4898 120.5958 118.5309 118.5338 122.9352 120.9033 118.5288 120.5676 120.7691 119.0511 120.1798 119.6775 119.926 120.394 119.7177 120.1878 120.0935 120.6857 118.6049 120.7093 120.6132 120.6956 118.6912 119.971 121.0618 118.9672 119.3653 120.2435 120.3863 120.5405 119.5633 119.8959 120.5415 119.4687 119.9887 110.6463 112.2657 112.3711 107.2071 107.1431 106.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 7 7 7 8 8 8 3 3 3 8 8 8 3 3 7 7 2 2 22 22 23 23 3 3 6 6 3 3 5 5 4 4 12 12 4 4 9 9 1 1 4 4 2 2 14 14 2 2 13 13 5 5 15 15 5 5 11 11 6 6 26 26 5 5 28 28 8 8 29 29 8 8 30 30 9 9 31 31 12 12 32 32 20 20 21 21 19 19 21 21 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 7 7 7 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 4 10 2 24 25 4 22 23 4 22 23 1 24 25 1 24 25 13 14 13 14 5 6 5 6 5 6 9 12 9 12 1 10 1 10 11 15 11 15 16 28 16 28 11 26 11 26 19 29 19 29 20 30 20 30 10 27 10 27 17 31 17 31 9 27 9 27 17 32 17 32 18 33 18 33 18 34 18 34 16 35 16 35 15 35 15 35 13 33 13 33 14 34 14 34 36 37 38 36 37 38 12.0698 -169.3205 -40.5818 -162.3746 80.4859 -41.6917 -165.171 79.5044 90.9737 -32.5056 -147.8302 55.4179 170.5853 -63.3935 -76.0612 39.1062 165.1274 84.5988 -97.2124 -144.8715 33.3173 -164.9784 14.8532 -42.4647 137.3669 75.4329 -104.7355 178.6785 -1.4127 -1.1554 178.7534 0.4158 -178.064 -179.7474 1.7728 -0.0347 179.9957 -179.9471 0.0834 -179.9581 0.0465 -0.0487 179.9559 -179.75 0.3649 -1.1298 178.985 177.9846 -1.4374 -0.2677 -179.6897 -177.5252 2.8272 0.5981 -179.0495 0.6943 -179.4867 -179.3365 0.4826 -0.0785 179.945 179.9522 -0.0244 -0.143 -179.9584 179.7368 -0.0786 0.0065 -179.9944 -179.9981 0.0009 -0.182 179.9883 179.2372 -0.5925 -0.4821 179.9046 179.1658 -0.4475 0.0358 -179.9824 -179.9881 -0.0064 0.0003 -179.9818 -179.9987 0.0192 0.298 -179.8729 179.5022 -0.6686 0.0366 179.648 -179.1665 0.4449 -87.4319 32.2954 152.8516 91.7641 -148.5085 -27.9524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11396 LenP2D= 36802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.05D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00727 0.00836 0.01050 0.01417 0.01547 0.01656 0.01684 0.01704 0.01714 0.01845 0.01910 0.01943 0.01950 0.01973 0.02009 0.02063 0.02067 0.02075 0.02088 0.02104 0.02112 0.02119 0.02140 0.02162 0.02185 0.02212 0.02267 0.02527 0.04421 0.05904 0.06719 0.07155 0.07228 0.07495 0.09683 0.10414 0.11576 0.12005 0.14578 0.15865 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16006 0.16012 0.16042 0.16114 0.16259 0.18534 0.20295 0.21833 0.22000 0.22426 0.22727 0.22852 0.23115 0.23718 0.24213 0.24548 0.24690 0.24997 0.25132 0.28625 0.30073 0.31279 0.31441 0.32029 0.32524 0.32711 0.32855 0.33029 0.33675 0.33898 0.33979 0.34550 0.34751 0.34808 0.34870 0.34889 0.34940 0.35002 0.35007 0.35030 0.35071 0.35355 0.36145 0.38026 0.38393 0.38866 0.39500 0.39706 0.41053 0.41708 0.42018 0.43197 0.44315 0.45266 0.45402 0.46073 0.46858 0.47912 0.48435 0.50034 0.51781 RFO step: Lambda=-2.04498599D-07. 1 2 0.00064305 0.00000024 0.00000281 0.00000281 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 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 2.66318 2.85880 2.80713 2.70465 2.70403 2.89619 2.08508 2.09883 2.72484 2.66199 2.74057 2.71539 2.70523 2.07414 2.09192 2.68656 2.68607 2.71352 2.70564 2.62524 2.06772 2.07135 2.64230 2.06982 2.66288 2.07121 2.66670 2.06892 2.64058 2.07269 2.70065 2.07086 2.06976 2.68174 2.67809 2.87082 2.07349 2.07343 2.09346 2.08789 2.08696 1.94016 1.95507 2.10034 2.10936 1.93526 1.88841 1.92589 1.90899 1.93515 1.86825 2.10372 2.10740 2.07140 2.09103 2.13224 2.05992 2.15038 2.00974 2.12304 1.96644 1.83027 1.84834 1.96221 1.91497 1.93732 2.09133 2.12678 2.06450 2.07827 2.08701 2.11789 2.09398 2.05857 2.13059 2.10791 2.07754 2.09769 2.11414 2.09133 2.07770 2.10507 2.09101 2.08641 2.10099 2.09649 2.08501 2.11215 2.07023 2.10081 2.10464 2.09243 2.08612 2.08852 2.10285 2.09181 2.04842 2.11519 2.11935 2.12191 2.07782 2.08327 2.12519 2.07543 2.08228 1.94248 1.94575 1.94654 1.87034 1.87170 1.88329 0.24338 -2.88966 -0.85230 -2.99191 1.24118 -0.73491 -2.82841 1.41615 1.90702 -0.18648 -2.22511 1.13044 -3.08906 -0.92415 -1.50857 0.55512 2.72003 0.84312 -2.33531 -2.84233 0.26243 -2.95628 0.14552 -0.87511 2.22669 1.18118 -2.00020 3.07542 -0.06256 -0.02719 3.11801 0.09102 -3.05966 -3.08963 0.04287 -0.00316 -3.13833 3.13497 -0.00020 3.13960 -0.00794 0.00155 3.13720 3.10574 -0.02463 -0.02745 3.12536 3.10743 0.00616 0.00137 -3.09990 -3.08688 0.09501 0.01842 -3.08288 0.01923 -3.13183 -3.12890 0.00322 -0.00100 3.13998 -3.13602 0.00495 -0.00454 -3.13655 3.12536 -0.00665 -0.00174 3.13914 -3.13742 0.00346 -0.01426 -3.13501 3.08711 -0.03363 -0.02627 3.14144 3.07530 -0.04018 0.00086 -3.14148 -3.14010 0.00074 0.00051 -3.14034 -3.14037 0.00196 0.00696 3.12765 3.12619 -0.03631 0.01325 3.12862 -3.10592 0.00945 -1.51082 0.57641 2.68289 1.60750 -2.58846 -0.48198 0.00018 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00005 -0.00003 0.00008 -0.00005 -0.00005 0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00004 0.00004 -0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00007 -0.00006 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00006 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00011 -0.00013 0.00007 0.00004 -0.00010 0.00001 -0.00006 0.00005 0.00004 0.00009 -0.00013 0.00008 0.00002 -0.00010 -0.00004 -0.00015 0.00019 -0.00001 -0.00014 0.00015 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00003 0.00004 0.00000 -0.00005 -0.00003 -0.00006 0.00003 0.00011 0.00001 0.00059 0.00066 -0.00091 -0.00104 -0.00088 0.00031 0.00053 0.00036 0.00080 0.00103 0.00086 0.00049 0.00056 0.00038 -0.00007 -0.00001 -0.00019 0.00040 -0.00042 0.00086 0.00004 -0.00044 -0.00049 -0.00043 -0.00048 -0.00057 -0.00062 -0.00010 -0.00002 -0.00005 0.00004 0.00008 0.00000 0.00002 -0.00005 0.00007 0.00002 -0.00001 -0.00006 -0.00006 -0.00007 0.00003 0.00002 0.00007 -0.00008 0.00014 -0.00001 -0.00044 -0.00050 0.00035 0.00029 0.00046 0.00031 -0.00034 -0.00050 0.00001 -0.00001 0.00006 0.00005 0.00005 0.00006 0.00000 0.00001 -0.00012 -0.00010 0.00004 0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00040 0.00004 -0.00034 0.00000 -0.00005 0.00016 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00032 0.00007 -0.00008 0.00030 0.00033 0.00038 0.00009 0.00014 0.00077 0.00075 0.00071 0.00102 0.00100 0.00096 0.00051 -0.00023 -0.00002 0.00002 -0.00001 0.00006 -0.00008 0.00002 -0.00013 0.00001 0.00027 -0.00014 -0.00021 0.00004 0.00004 0.00005 -0.00004 -0.00008 -0.00011 0.00013 -0.00001 0.00000 0.00012 0.00003 -0.00008 0.00000 0.00004 -0.00001 0.00011 0.00001 -0.00014 0.00000 0.00000 0.00005 -0.00004 0.00011 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00022 -0.00005 0.00019 -0.00021 -0.00003 0.00014 0.00010 -0.00014 -0.00012 0.00006 0.00003 0.00004 -0.00007 0.00005 -0.00001 -0.00004 -0.00007 -0.00004 0.00012 0.00003 0.00000 0.00018 -0.00005 0.00003 -0.00019 0.00003 -0.00011 0.00005 -0.00009 -0.00008 0.00017 -0.00002 0.00020 -0.00018 0.00001 0.00017 -0.00018 0.00008 0.00012 -0.00019 0.00001 -0.00021 0.00019 -0.00006 0.00002 0.00004 0.00008 0.00005 -0.00013 -0.00003 -0.00021 0.00024 -0.00002 -0.00018 0.00020 0.00004 0.00000 -0.00004 -0.00005 0.00009 -0.00004 0.00001 0.00003 -0.00004 -0.00011 -0.00006 -0.00013 0.00006 0.00014 0.00012 0.00036 0.00043 -0.00046 -0.00041 -0.00028 0.00005 0.00015 -0.00005 -0.00017 -0.00006 -0.00027 0.00035 0.00033 0.00008 0.00043 0.00042 0.00017 0.00094 -0.00018 0.00077 -0.00036 -0.00014 -0.00008 -0.00008 -0.00001 -0.00017 -0.00010 0.00010 0.00016 0.00004 0.00009 -0.00013 -0.00020 -0.00007 -0.00014 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00008 0.00001 0.00015 0.00007 -0.00037 -0.00018 0.00072 0.00092 0.00043 0.00018 -0.00068 -0.00094 -0.00005 -0.00007 -0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00005 -0.00003 0.00003 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00019 -0.00028 -0.00039 -0.00048 0.00009 -0.00002 0.00035 0.00024 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00040 -0.00030 -0.00011 -0.00001 0.00045 0.00056 0.00016 0.00027 0.00076 0.00073 0.00074 0.00106 0.00103 0.00104 2.66369 2.85857 2.80711 2.70467 2.70401 2.89625 2.08500 2.09885 2.72471 2.66200 2.74084 2.71525 2.70502 2.07418 2.09196 2.68661 2.68603 2.71344 2.70553 2.62538 2.06772 2.07135 2.64242 2.06985 2.66280 2.07121 2.66674 2.06891 2.64070 2.07270 2.70051 2.07087 2.06976 2.68179 2.67805 2.87093 2.07349 2.07345 2.09345 2.08787 2.08692 1.93995 1.95502 2.10053 2.10915 1.93524 1.88855 1.92599 1.90884 1.93503 1.86831 2.10376 2.10744 2.07133 2.09108 2.13222 2.05988 2.15030 2.00969 2.12316 1.96647 1.83027 1.84852 1.96216 1.91500 1.93713 2.09136 2.12667 2.06455 2.07818 2.08693 2.11805 2.09396 2.05877 2.13041 2.10793 2.07771 2.09751 2.11422 2.09145 2.07751 2.10508 2.09080 2.08660 2.10093 2.09652 2.08505 2.11223 2.07027 2.10068 2.10461 2.09222 2.08635 2.08851 2.10267 2.09201 2.04846 2.11519 2.11931 2.12186 2.07791 2.08324 2.12520 2.07546 2.08224 1.94238 1.94569 1.94642 1.87041 1.87184 1.88341 0.24374 -2.88924 -0.85276 -2.99232 1.24090 -0.73486 -2.82825 1.41610 1.90685 -0.18654 -2.22538 1.13078 -3.08873 -0.92407 -1.50813 0.55554 2.72020 0.84406 -2.33550 -2.84156 0.26207 -2.95643 0.14544 -0.87519 2.22668 1.18102 -2.00030 3.07552 -0.06241 -0.02716 3.11810 0.09089 -3.05986 -3.08970 0.04273 -0.00310 -3.13831 3.13498 -0.00023 3.13956 -0.00798 0.00157 3.13721 3.10582 -0.02463 -0.02730 3.12543 3.10706 0.00598 0.00209 -3.09898 -3.08644 0.09519 0.01774 -3.08381 0.01918 -3.13190 -3.12891 0.00319 -0.00098 3.14000 -3.13603 0.00494 -0.00459 -3.13658 3.12539 -0.00660 -0.00172 3.13915 -3.13742 0.00346 -0.01445 -3.13529 3.08673 -0.03412 -0.02617 3.14142 3.07564 -0.03995 0.00086 -3.14147 -3.14010 0.00075 0.00049 -3.14037 -3.14039 0.00194 0.00656 3.12734 3.12608 -0.03633 0.01369 3.12918 -3.10576 0.00973 -1.51006 0.57714 2.68364 1.60856 -2.58743 -0.48094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000022 0.002633 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.814720e-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 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 21 21 21 6 7 3 7 8 4 22 23 5 6 9 12 10 24 25 13 14 11 15 11 26 27 16 28 19 29 20 30 17 31 17 32 35 19 20 21 33 34 36 37 38 1.4093 1.5128 1.4855 1.4312 1.4309 1.5326 1.1034 1.1107 1.4419 1.4087 1.4502 1.4369 1.4315 1.0976 1.107 1.4217 1.4214 1.4359 1.4318 1.3892 1.0942 1.0961 1.3982 1.0953 1.4091 1.096 1.4112 1.0948 1.3973 1.0968 1.4291 1.0959 1.0953 1.4191 1.4172 1.5192 1.0972 1.0972 1.1078 1.1049 1.1044 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 6 3 3 7 2 2 2 4 4 22 3 3 5 4 4 9 1 1 4 1 1 1 2 2 24 2 2 13 5 5 11 6 6 11 9 9 10 5 5 16 8 8 19 8 8 20 9 9 17 12 12 17 15 15 16 19 19 20 13 13 18 14 14 18 18 18 18 36 36 37 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 7 8 8 4 22 23 22 23 23 5 6 6 9 12 12 4 10 10 2 24 25 24 25 25 13 14 14 11 15 15 11 26 26 10 27 27 16 28 28 19 29 29 20 30 30 17 31 31 17 32 32 16 35 35 20 21 21 18 33 33 18 34 34 36 37 38 37 38 38 111.1631 112.0175 120.3409 120.8573 110.8824 108.1979 110.3456 109.3771 110.8757 107.043 120.5345 120.7449 118.6823 119.8071 122.1681 118.0245 123.2074 115.1495 121.6412 112.6686 104.8667 105.9019 112.4266 109.7198 111.0 119.8246 121.8557 118.2872 119.0762 119.5768 121.346 119.976 117.9472 122.0736 120.7745 119.0343 120.1889 121.1313 119.8243 119.0436 120.6116 119.8061 119.5423 120.3776 120.1202 119.4623 121.017 118.6152 120.3678 120.5868 119.8875 119.5258 119.6636 120.4845 119.8519 117.366 121.1916 121.4296 121.5762 119.0503 119.3629 121.7644 118.9133 119.3057 111.296 111.4835 111.5287 107.1629 107.2405 107.9046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 6 6 6 7 7 7 8 8 8 3 3 3 8 8 8 3 3 7 7 2 2 22 22 23 23 3 3 6 6 3 3 5 5 4 4 12 12 4 4 9 9 1 1 4 4 2 2 14 14 2 2 13 13 5 5 15 15 5 5 11 11 6 6 26 26 5 5 28 28 8 8 29 29 8 8 30 30 9 9 31 31 12 12 32 32 20 20 21 21 19 19 21 21 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 7 7 7 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 4 10 2 24 25 4 22 23 4 22 23 1 24 25 1 24 25 13 14 13 14 5 6 5 6 5 6 9 12 9 12 1 10 1 10 11 15 11 15 16 28 16 28 11 26 11 26 19 29 19 29 20 30 20 30 10 27 10 27 17 31 17 31 9 27 9 27 17 32 17 32 18 33 18 33 18 34 18 34 16 35 16 35 15 35 15 35 13 33 13 33 14 34 14 34 36 37 38 36 37 13.9447 -165.5655 -48.8333 -171.4236 71.1144 -42.107 -162.0557 81.1394 109.264 -10.6847 -127.4895 64.7692 -176.9902 -52.9498 -86.4345 31.8061 155.8464 48.307 -133.8036 -162.8534 15.036 -169.3827 8.3376 -50.1402 127.58 67.6767 -114.603 176.2087 -3.5847 -1.558 178.6487 5.2153 -175.3055 -177.0229 2.4563 -0.1812 -179.8132 179.6207 -0.0114 179.8859 -0.455 0.0891 179.7481 177.9458 -1.4115 -1.5728 179.0699 178.0426 0.353 0.0784 -177.6112 -176.8651 5.4437 1.0555 -176.6357 1.102 -179.4407 -179.2727 0.1846 -0.0571 179.9073 -179.6806 0.2839 -0.2599 -179.711 179.0701 -0.381 -0.0994 179.8597 -179.7611 0.198 -0.8171 -179.6226 176.8786 -1.927 -1.505 179.9913 176.2015 -2.3023 0.0491 -179.9937 -179.9147 0.0425 0.0292 -179.9283 -179.9301 0.1124 0.399 179.2009 179.1175 -2.0806 0.7589 179.2569 -177.9563 0.5417 -86.5634 33.026 153.7184 92.1028 -148.3078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:21,17,16,15,12,19,20,11,13,14,10,3,7,18,9,8,5,4,6,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38ONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s4;s1s2;s2;s5;s6;s9s10;s5;s8;s8;s9;s12;s15s16;;s13s18;s14s18;s18;s3;s3;s7;s7;s10;s11;s12;s13;s14;s15;s16;s19;s20;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460578 0.000000 2.901150 1.499285 0.000000 2.432416 2.508219 1.506392 0.000000 3.713246 3.839349 2.565977 1.432800 0.000000 1.375412 2.810847 2.503061 1.384505 2.421304 0.000000 1.473434 1.464366 2.448263 2.801506 4.228609 2.414463 0.000000 3.150878 1.456714 2.470714 3.300783 4.483808 3.529340 2.473690 0.000000 4.158213 4.952419 3.857008 2.462551 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6.604287 7.785065 6.993829 8.160110 9.866708 11.205555 8.671530 4.815985 5.559326 12.010940 10.674263 2.545386 3.748711 12.197886 1.780543 0.000000 7.452488 6.321976 7.355896 8.158972 9.213966 8.127400 6.987594 4.915273 10.101338 9.097790 10.014920 9.647173 4.623343 4.118343 11.239786 10.814722 11.568811 2.181484 3.440639 2.722137 1.104371 7.010275 8.129422 6.538991 7.981942 9.251554 10.838609 9.213283 5.565542 4.810179 11.974298 11.277532 3.771346 2.514090 12.522359 1.781039 1.786225 0.000000 0.6255195 0.1643614 0.1470113 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= 237 237 237 238 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11211 LenP2D= 36026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.25D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -862.741781104146 -862.847115106434 -0.105334002288 -862.995072190862 -0.147957084428 -862.755202351497 0.239869839364 -863.005574604108 -0.250372252611 -863.032175769023 -0.026601164915 -863.032305015946 -0.000129246923 -863.032312989956 -0.000007974010 -863.032314372489 -0.000001382532 -863.032221429936 0.000092942552 -863.032222992270 -0.000001562333 -863.032222476475 0.000000515795 -863.032223146672 -0.000000670197 -863.032223156546 -0.000000009874 -863.032223157381 -0.000000000834 -863.032223157579 -0.000000000199 -863.032223157611 -0.000000000032 -863.032223158 17 8.593969465845e+02 -5.118225102887e+03 1.840234160059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83684257e-01 -3.50227037e-01 -6.63105700e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006103632 0.019394242 -0.002365373 0.000165876 0.011698899 -0.008002651 -0.001529950 -0.009290126 0.017063969 0.002193989 -0.007877186 -0.001538703 -0.006546312 -0.004812343 0.006676476 0.007133401 0.010713770 -0.008795138 -0.006497345 -0.007673192 0.006260021 0.006519162 -0.000366019 0.015489521 0.011102321 0.007072412 -0.010076301 -0.008072532 0.000818397 0.005855589 0.012575901 -0.006122578 -0.008470527 -0.013520091 0.007735595 0.007839590 0.002202091 -0.003342743 0.001705454 0.008070415 0.009101998 -0.000597123 -0.003109050 0.015681452 -0.002011523 0.012027885 -0.010358847 -0.006412487 0.004904050 -0.016150280 0.000670903 -0.006061925 0.000919655 -0.003974092 -0.001224213 -0.004798432 0.000596734 -0.002693254 0.000999386 -0.002489614 -0.009102485 -0.002333594 -0.007153012 -0.001042711 0.006866700 0.003627960 -0.000266713 -0.002029900 -0.003352817 0.001353566 -0.009127970 0.005146757 -0.002996117 -0.002288103 0.000598077 -0.001010822 0.003470814 0.000043933 0.002563454 0.001826488 -0.002294618 -0.001698321 -0.003446359 0.002747705 0.001624426 -0.000245482 0.004227344 0.000793791 0.001051750 0.000748607 0.002871774 0.002612689 -0.002918720 -0.000032464 -0.004322976 0.001221635 -0.004093050 -0.003830104 0.000594136 -0.001796164 0.002590812 -0.004184251 0.004173035 -0.001751265 -0.002711050 0.000055333 -0.003293760 -0.004075655 -0.002567664 -0.002817521 0.002569708 -0.000365654 0.003723724 -0.002260467 0.019394242 0.006285840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.044463433227 -863.044491323936 -0.000027890709 -863.044491039891 0.000000284045 -863.044491469989 -0.000000430098 -863.044491492175 -0.000000022186 -863.044491497485 -0.000000005310 -863.044491497907 -0.000000000422 -863.044491497963 -0.000000000055 -863.044491497974 -0.000000000011 -863.044491498 9 8.586042587649e+02 -5.055433931567e+03 1.809209712515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 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 -18.786150 -14.023135 -9.982332 -9.963111 -9.945333 -9.943791 -9.919495 -9.915771 -9.914224 -9.908051 -9.907292 -9.906818 -9.905937 -9.905783 -9.905372 -9.904217 -9.900739 -9.900269 -9.899424 -9.898699 -9.888250 -0.967999 -0.868343 -0.795421 -0.770243 -0.746473 -0.717339 -0.696600 -0.677476 -0.670302 -0.664132 -0.634691 -0.626281 -0.591078 -0.562507 -0.550308 -0.546217 -0.530289 -0.509153 -0.490746 -0.473548 -0.460093 -0.447947 -0.435972 -0.415104 -0.412103 -0.406304 -0.397240 -0.395647 -0.387786 -0.380458 -0.378265 -0.369921 -0.368003 -0.366647 -0.358019 -0.346094 -0.337042 -0.332495 -0.323442 -0.316074 -0.311808 -0.307220 -0.297895 -0.292819 -0.289525 -0.264960 -0.248812 -0.236949 -0.221749 -0.207523 -0.183979 -0.173911 -0.068701 -0.037393 -0.034830 -0.024512 -0.006899 0.045167 0.056697 0.080053 0.081535 0.093297 0.098762 0.102998 0.104492 0.116890 0.118157 0.126688 0.131021 0.132770 0.136104 0.136869 0.151446 0.154840 0.157801 0.163459 0.168332 0.171578 0.175519 0.178487 0.185013 0.188206 0.194676 0.208110 0.211824 0.222417 0.231965 0.237587 0.247737 0.249641 0.252568 0.254473 0.264428 0.265054 0.274663 0.283200 0.287044 0.299408 0.304600 0.311357 0.315419 0.322045 0.324920 0.334582 0.339282 0.342882 0.347745 0.350180 0.355077 0.358461 0.364903 0.369111 0.371013 0.375538 0.379071 0.387432 0.389231 0.395923 0.400589 0.402374 0.408328 0.411592 0.412877 0.422180 0.422601 0.426955 0.432810 0.436603 0.442116 0.448257 0.458757 0.463574 0.474464 0.483178 0.503291 0.504582 0.515930 0.518985 0.530004 0.549085 0.579430 0.580433 0.585268 0.589507 0.608492 0.632729 0.637094 0.638448 0.645161 0.654162 0.675091 0.690522 0.701590 0.713803 0.728438 0.746558 0.755921 0.769566 0.798867 0.813991 0.832884 0.865088 0.876925 0.897934 0.902706 0.914901 0.924930 0.935358 0.950440 0.952725 0.977495 0.985939 0.993063 0.996211 1.006750 1.021086 1.029473 1.038007 1.047248 1.074085 1.082152 1.105386 1.129095 1.135761 1.150129 1.156558 1.181259 1.192141 1.215395 1.228506 1.246468 1.269080 1.274980 1.290910 1.319774 1.353335 1.405670 1.440087 1.469920 1.492002 1.555483 1.836764 22.281602 22.318722 22.474702 22.519277 22.554574 22.573251 22.580463 22.582198 22.610056 22.616384 22.637967 22.662913 22.676979 22.697027 22.716889 22.746934 22.768180 22.788603 22.808015 31.558065 41.583053 29.115975 22.046448 15.958421 15.955309 15.956959 15.956898 15.953557 15.953509 15.953449 15.954222 15.955505 15.956556 15.954054 15.954233 15.954380 15.955914 15.954537 15.955056 15.954959 15.954474 15.956283 2.384674 1.965051 1.501062 1.514630 1.557789 1.555050 1.592663 1.605279 1.649848 1.631217 1.586767 1.619905 1.652314 1.480852 1.555962 1.476567 1.462899 1.449053 1.254398 1.407795 1.257965 1.412386 1.275330 1.240586 1.292875 1.348599 1.350571 1.412963 1.278993 1.286350 1.382087 1.339494 1.074201 1.142873 1.425510 1.084642 1.214905 1.330388 1.464530 1.411782 1.257623 1.452929 1.566449 1.384601 1.690562 1.340085 1.267723 1.411912 1.131057 1.365483 1.518428 1.673776 1.419327 1.500836 1.371225 1.552153 1.459268 1.835473 1.861648 1.515600 1.442398 1.408841 1.403619 1.250541 1.410000 1.283494 1.221121 1.400284 1.535259 1.127798 1.193532 1.289475 1.384148 1.296667 1.440302 1.252366 1.785886 1.353743 1.215436 1.275251 1.485829 1.215813 1.169489 1.336588 1.009323 1.511384 1.336500 1.228365 1.548047 1.261336 1.423967 1.435400 1.372722 1.250284 1.541068 1.617417 1.811884 1.459781 1.612077 1.682720 1.552524 1.485131 1.671693 1.577018 1.855482 1.742503 1.640890 2.096888 1.569403 1.621930 1.647147 1.790155 1.903136 1.752593 1.756876 1.764137 1.824398 1.860549 1.851804 2.042188 1.718483 1.671549 1.758435 2.012014 2.042945 1.746677 2.261295 1.687481 2.122569 1.865258 1.897211 2.131323 1.720396 1.897168 1.939494 2.088697 1.791394 1.878526 1.966661 2.469242 2.015975 2.139121 2.188791 2.353656 2.172971 2.990244 2.826296 2.711622 2.648805 2.472228 2.006977 2.524109 2.854507 2.559772 2.449783 2.145929 2.154875 2.127501 2.322401 2.349578 2.355750 2.626292 2.782820 2.990038 2.791571 2.706032 2.864999 2.843442 2.924172 2.888471 3.001621 2.956808 2.924734 2.982993 2.941065 2.794492 2.898851 2.829564 2.998858 2.828043 2.644260 2.771612 2.696977 2.662334 2.848720 2.734360 2.707862 2.620211 2.990008 2.888629 2.734138 2.748778 2.827054 2.777945 2.822179 2.736365 2.868501 2.871623 2.941784 2.953679 4.191541 5.394291 57.410139 57.409238 57.406011 57.392986 57.411549 57.400511 57.404807 57.408301 57.410417 57.401172 57.401827 57.383981 57.401877 57.403447 57.397515 57.397463 57.389719 57.382301 57.380856 80.071024 105.839907 8.586042587649D+02 PT3358.600S 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-0.000000238 0.000001547 258.20939999999985 AuxInfo=1/0/N:21,17,16,15,12,19,20,11,13,14,10,3,7,18,9,8,5,4,6,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38ONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s4;s1s2;s2;s5;s6;s9s10;s5;s8;s8;s9;s12;s15s16;;s13s18;s14s18;s18;s3;s3;s7;s7;s10;s11;s12;s13;s14;s15;s16;s19;s20;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000232676 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,17,16,15,12,19,20,11,13,14,10,3,7,18,9,8,5,4,6,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38ONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s4;s1s2;s2;s5;s6;s9s10;s5;s8;s8;s9;s12;s15s16;;s13s18;s14s18;s18;s3;s3;s7;s7;s10;s11;s12;s13;s14;s15;s16;s19;s20;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27160.inp" -scrdir="/scratch/" chk=000232676-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 000232676 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000064 0.154382 0.028085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.366154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.5754157206 244 572 244 73 73 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 38 38 38 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 0 258.20939999999985 AuxInfo=1/0/N:21,17,16,15,12,19,20,11,13,14,10,3,7,18,9,8,5,4,6,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38ONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s4;s1s2;s2;s5;s6;s9s10;s5;s8;s8;s9;s12;s15s16;;s13s18;s14s18;s18;s3;s3;s7;s7;s10;s11;s12;s13;s14;s15;s16;s19;s20;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450709 0.000000 2.969365 1.485467 0.000000 2.478900 2.485656 1.532599 0.000000 3.771116 3.829793 2.583311 1.441922 0.000000 1.409292 2.794231 2.557450 1.408666 2.452188 0.000000 1.512811 1.431239 2.418498 2.754651 4.182982 2.411245 0.000000 3.285851 1.430909 2.530128 3.511407 4.744967 3.744043 2.489328 0.000000 4.244432 4.973059 3.910665 2.502256 1.450245 2.839196 5.053450 5.848897 0.000000 2.397957 4.213571 3.883595 2.479806 2.852577 1.431545 3.712629 5.052159 2.456254 0.000000 3.683367 5.098188 4.395613 2.864827 2.487800 2.442650 4.837550 5.945748 1.435933 1.389220 0.000000 4.994839 4.443903 2.988448 2.519940 1.436922 3.784726 5.097214 5.265688 2.475113 4.288558 3.786556 0.000000 4.625036 2.468220 3.066570 4.290332 5.282681 4.856843 3.765035 1.421667 6.515391 6.155676 6.859874 5.446678 0.000000 3.375426 2.492951 3.719868 4.338792 5.611769 4.140648 2.932630 1.421405 6.491264 5.251631 6.305378 6.342746 2.440651 0.000000 5.675829 6.269732 5.073042 3.806566 2.490570 4.270851 6.445532 7.103371 1.431763 3.768257 2.500169 2.832180 7.615710 7.800924 0.000000 6.225720 5.837753 4.386165 3.796621 2.469275 4.921014 6.452788 6.611563 2.842435 5.122688 4.278299 1.398245 6.711850 7.653306 2.443678 0.000000 6.519804 6.634756 5.270077 4.310094 2.868334 5.124482 7.040770 7.433408 2.462587 4.918790 3.778635 2.455826 7.707753 8.310550 1.397336 1.429123 0.000000 5.762009 4.306394 5.226129 6.122311 7.158290 6.278728 5.193236 2.876257 8.155686 7.373160 8.218866 7.522990 2.468564 2.470899 9.288892 8.721821 9.546200 0.000000 5.683095 3.761459 4.429407 5.538149 6.473939 5.996467 4.931123 2.459075 7.627578 7.205197 7.919349 6.615052 1.409136 2.813084 8.685824 7.800071 8.769038 1.419118 0.000000 4.734212 3.777240 4.905632 5.584299 6.754700 5.445634 4.331693 2.457729 7.620741 6.467107 7.461277 7.376190 2.809042 1.411156 8.862378 8.630436 9.313995 1.417185 2.423067 0.000000 7.188364 5.825504 6.706505 7.571578 8.538481 7.707923 6.681718 4.395245 9.487489 8.724095 9.539539 8.849878 3.862091 3.865756 10.562733 9.978510 10.790335 1.519173 2.560246 2.561565 0.000000 3.814729 2.108979 1.103377 2.165275 2.809336 3.308239 3.332625 2.568440 4.178744 4.516431 4.851312 2.843972 2.624632 3.829559 5.174732 4.163624 5.178302 4.839468 3.886330 4.784268 6.236587 0.000000 3.644593 2.141820 1.110651 2.189867 2.953124 3.256280 2.866819 3.302412 4.319707 4.526003 4.938055 3.050669 3.662523 4.573512 5.357841 4.388840 5.394698 5.991939 5.064649 5.754850 7.467076 1.780261 0.000000 2.084550 2.109918 3.392547 3.811909 5.248658 3.303734 1.097590 2.663915 6.061506 4.473141 5.710882 6.169930 3.979068 2.679018 7.472397 7.531939 8.110958 4.976424 4.945258 3.975955 6.391058 4.192043 3.822726 0.000000 2.105168 2.084008 2.613521 2.906494 4.200184 2.712950 1.106998 3.372778 5.074870 3.929788 4.941248 5.033840 4.480595 3.993490 6.407664 6.349516 6.951705 6.151198 5.745792 5.374311 7.651081 3.671559 2.638278 1.816867 0.000000 2.562131 4.781497 4.727187 3.448315 3.945826 2.171352 4.035815 5.527169 3.462087 1.094192 2.177505 5.382238 6.749342 5.470867 4.673577 6.197692 5.907081 7.701537 7.715289 6.645048 9.001762 5.408073 5.385433 4.578026 4.304385 0.000000 4.556446 6.157490 5.491387 3.960915 3.478149 3.440586 5.814785 6.963085 2.188866 2.159355 1.096110 4.660927 7.894997 7.217062 2.725582 4.910862 4.118012 9.129182 8.903378 8.327123 10.399798 5.922008 6.019290 6.625324 5.907639 2.521515 0.000000 5.166523 4.085242 2.620128 2.762623 2.197712 4.159288 4.950813 4.844797 3.473716 4.949931 4.678979 1.095303 4.817440 6.070905 3.927264 2.154481 3.441987 7.050391 6.002749 7.050186 8.371705 2.295339 2.491718 5.983076 4.876913 6.021788 5.628405 0.000000 5.048260 2.693826 2.852256 4.243759 5.069364 5.081759 4.091787 2.184374 6.417866 6.410086 6.967212 4.971062 1.096037 3.437992 7.411844 6.195001 7.326908 3.453054 2.170255 3.904227 4.729707 2.261638 3.183317 4.486023 4.580637 7.129773 8.033617 4.179854 0.000000 2.748391 2.741088 3.989317 4.293612 5.618230 3.745513 2.630257 2.186521 6.317599 4.712295 5.901578 6.557113 3.438681 1.094824 7.687920 7.857345 8.364115 3.452442 3.906727 2.170204 4.729855 4.330486 4.848172 2.221802 3.718464 4.743665 6.740132 6.433958 4.353242 0.000000 6.264562 7.149748 6.041897 4.680173 3.477213 4.898587 7.196560 7.967661 2.181089 4.100727 2.716849 3.928970 8.556165 8.546329 1.096820 3.443684 2.169147 10.098604 9.588521 9.595596 11.341872 6.187542 6.363252 8.180268 7.167497 4.827436 2.480963 5.024083 8.419947 8.338473 0.000000 7.150710 6.487113 5.013922 4.681339 3.460323 5.899255 7.227768 7.196588 3.938265 6.194255 5.374145 2.164034 7.104531 8.326521 3.431997 1.095853 2.187897 9.176047 8.142851 9.232945 10.378726 4.655027 4.886133 8.297313 7.093640 7.275677 5.988912 2.476061 6.458602 8.635158 4.344687 0.000000 6.684506 4.632399 5.106026 6.284609 7.083186 6.893359 5.886822 3.445457 8.285136 8.101890 8.711857 7.022187 2.165911 3.910240 9.237455 8.117449 9.172132 2.178272 1.097243 3.422002 2.765607 4.414302 5.626554 5.951189 6.621513 8.678574 9.700874 6.315025 2.482565 5.003915 10.174301 8.323368 0.000000 5.191907 4.655684 5.829519 6.349556 7.527414 6.012149 4.974061 3.443784 8.261219 6.887336 7.942637 8.258610 3.906158 2.166202 9.518830 9.491451 10.074238 2.175888 3.421913 1.097212 2.767333 5.774876 6.708780 4.472323 6.041160 6.904649 8.723247 8.013857 5.001397 2.480440 10.171174 10.146392 4.335856 0.000000 7.595330 7.716203 6.335208 5.405342 3.963536 6.194193 8.134084 8.488788 3.457306 5.893838 4.666687 3.442617 8.700818 9.366964 2.169097 2.190951 1.095269 10.518635 9.721615 10.332970 11.718387 6.190849 6.416633 9.205273 8.023842 6.834487 4.822018 4.336544 8.283387 9.432675 2.507469 2.514360 10.065834 11.088038 0.000000 7.535667 6.307361 7.031228 7.759599 8.594647 7.912372 7.205371 4.895644 9.452851 8.813555 9.522875 8.882157 4.347545 4.373489 10.440530 9.912825 10.655302 2.181191 3.073395 3.114093 1.107814 6.459912 7.868251 7.017568 8.208053 9.106006 10.324654 8.476763 5.174531 5.189172 11.174147 10.302982 3.171626 3.233214 11.530743 0.000000 7.932504 6.312629 7.138336 8.154120 9.091138 8.425151 7.267819 4.914123 10.137815 9.521665 10.301994 9.259285 4.124607 4.616359 11.175835 10.373223 11.289144 2.181292 2.739882 3.424253 1.104862 6.604288 7.785065 6.993829 8.160110 9.866708 11.205555 8.671531 4.815985 5.559327 12.010940 10.674263 2.545386 3.748711 12.197886 1.780544 0.000000 7.452490 6.321976 7.355896 8.158973 9.213966 8.127400 6.987594 4.915273 10.101338 9.097790 10.014920 9.647173 4.623343 4.118343 11.239787 10.814722 11.568811 2.181484 3.440639 2.722137 1.104371 7.010276 8.129423 6.538992 7.981942 9.251554 10.838609 9.213284 5.565542 4.810179 11.974299 11.277532 3.771346 2.514090 12.522359 1.781040 1.786225 0.000000 C19H17NO 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 0 258.20939999999985 AuxInfo=1/0/N:21,17,16,15,12,19,20,11,13,14,10,3,7,18,9,8,5,4,6,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38ONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s4;s1s2;s2;s5;s6;s9s10;s5;s8;s8;s9;s12;s15s16;;s13s18;s14s18;s18;s3;s3;s7;s7;s10;s11;s12;s13;s14;s15;s16;s19;s20;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6255194 0.1643614 0.1470113 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= 12880 NPrTT= 66195 LenC2= 11211 LenP2D= 36026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.25D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -862.767590188833 -862.859459694421 -0.091869505588 -862.993409504959 -0.133949810539 -862.640529494983 0.352880009976 -863.003514168069 -0.362984673086 -863.043980100978 -0.040465932909 -863.044249839637 -0.000269738659 -863.044286967343 -0.000037127706 -863.044287625253 -0.000000657909 -863.044518850195 -0.000231224943 -863.044519148290 -0.000000298095 -863.044519295629 -0.000000147339 -863.044519598439 -0.000000302810 -863.044519628814 -0.000000030375 -863.044519630132 -0.000000001318 -863.044519630294 -0.000000000162 -863.044519630315 -0.000000000021 -863.044519630 17 8.586040879539e+02 -5.055433668028e+03 1.809209644723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085245. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.99D+02 1.17D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.39D+02 1.78D+00. 114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.83D-01 6.20D-02. 114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.48D-04 1.11D-03. 82 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 5.31D-08 2.38D-05. 11 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.33D-12 3.54D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.94D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.14D-15 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.710 -18.636 225.203 -1.031 -20.771 144.103 478.277 -63.630 515.643 -7.844 -76.456 276.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3452.200S 2017-12-20T00:17:25.000+01:00 -18.78616 -14.02313 -9.98234 -9.96312 -9.94533 -9.94380 -9.91949 -9.91577 -9.91422 -9.90805 -9.90729 -9.90682 -9.90594 -9.90578 -9.90537 -9.90421 -9.90074 -9.90027 -9.89943 -9.89870 -9.88825 -0.96801 -0.86834 -0.79543 -0.77024 -0.74648 -0.71734 -0.69660 -0.67747 -0.67030 -0.66413 -0.63469 -0.62628 -0.59108 -0.56251 -0.55031 -0.54622 -0.53029 -0.50915 -0.49075 -0.47355 -0.46010 -0.44795 -0.43597 -0.41510 -0.41210 -0.40631 -0.39724 -0.39564 -0.38778 -0.38046 -0.37826 -0.36992 -0.36800 -0.36665 -0.35802 -0.34609 -0.33704 -0.33249 -0.32345 -0.31607 -0.31181 -0.30722 -0.29789 -0.29282 -0.28953 -0.26496 -0.24881 -0.23695 -0.22175 -0.20752 -0.18398 -0.17391 -0.06870 -0.03739 -0.03483 -0.02451 -0.00689 0.04517 0.05669 0.08007 0.08154 0.09329 0.09876 0.10300 0.10449 0.11689 0.11816 0.12669 0.13103 0.13278 0.13611 0.13687 0.15145 0.15485 0.15781 0.16346 0.16833 0.17157 0.17552 0.17850 0.18501 0.18821 0.19467 0.20811 0.21183 0.22242 0.23196 0.23758 0.24774 0.24964 0.25258 0.25447 0.26445 0.26508 0.27468 0.28322 0.28706 0.29943 0.30462 0.31134 0.31537 0.32206 0.32491 0.33458 0.33929 0.34287 0.34774 0.35017 0.35507 0.35846 0.36491 0.36910 0.37103 0.37554 0.37907 0.38742 0.38922 0.39592 0.40060 0.40237 0.40832 0.41158 0.41289 0.42219 0.42259 0.42690 0.43281 0.43659 0.44212 0.44826 0.45874 0.46357 0.47446 0.48317 0.50329 0.50459 0.51592 0.51897 0.53000 0.54907 0.57945 0.58039 0.58526 0.58950 0.60848 0.63273 0.63710 0.63844 0.64515 0.65416 0.67515 0.69050 0.70158 0.71378 0.72841 0.74657 0.75594 0.76957 0.79888 0.81394 0.83288 0.86509 0.87689 0.89793 0.90269 0.91489 0.92490 0.93538 0.95043 0.95274 0.97751 0.98594 0.99304 0.99622 1.00674 1.02106 1.02946 1.03800 1.04727 1.07408 1.08215 1.10539 1.12910 1.13577 1.15011 1.15657 1.18127 1.19214 1.21540 1.22853 1.24646 1.26908 1.27500 1.29094 1.31979 1.35333 1.40567 1.44008 1.46993 1.49200 1.55549 1.83673 22.28160 22.31872 22.47470 22.51927 22.55457 22.57325 22.58047 22.58220 22.61006 22.61639 22.63798 22.66291 22.67698 22.69703 22.71689 22.74694 22.76818 22.78860 22.80802 31.55807 41.58305 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.250703 -0.174542 -0.507162 0.163099 0.206774 0.154188 -0.442050 0.439167 0.431304 -0.389925 -0.445680 -0.382868 -0.384793 -0.356247 -0.437192 -0.261306 -0.248342 0.447545 -0.377620 -0.404041 -0.809483 0.245307 0.238996 0.250711 0.250003 0.251577 0.240030 0.236581 0.229535 0.260604 0.239936 0.225153 0.226709 0.227377 0.227930 0.234063 0.222031 0.223333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C C C C C C C C C C -0.250703 -0.174542 -0.022858 0.163099 0.206774 0.154188 0.058665 0.439167 0.431304 -0.138348 -0.205650 -0.146287 -0.155258 -0.095643 -0.197256 -0.036154 -0.020412 0.447545 -0.150911 -0.176664 -0.130056 0.00000 -4.86498994e-02 -3.86670159e-01 2.43958442e-01 2.90709571e+02 -1.86359604e+01 2.25203209e+02 -1.03085445e+00 -2.07711661e+01 1.44102930e+02 -10.3687 -6.7286 0.0006 0.0009 0.0009 3.1964 11.3353 18.4207 48.4607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.7500 18.2793 48.3729 56.0044 90.8379 125.0879 146.9202 186.7791 213.0957 218.3349 280.3947 305.7896 323.1773 369.1206 383.8169 400.0225 410.3683 412.1897 430.9585 478.5328 483.2716 511.2634 521.8678 537.6803 541.2950 582.5005 633.0755 643.1902 658.1073 665.7651 700.8337 716.5218 751.5498 756.5757 781.5239 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