Gaussian 09 GINC-KIMIK2131 CBGUSER 000050775 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:12,8,9,6,7,15,16,17,18,10,11,14,19,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s1s10;s11;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10679.inp" -scrdir="/scratch/" chk=000050775.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000050775 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 11 13 13 5 10 29 19 40 41 6 7 20 8 21 22 9 23 24 9 25 26 27 28 11 30 31 12 32 33 34 35 14 15 16 17 36 18 37 19 38 19 39 1.4273 1.3592 1.2213 1.4519 1.4579 1.0194 1.4105 1.0113 1.0113 1.5239 1.524 1.099 1.5263 1.0976 1.0946 1.5264 1.0944 1.0977 1.5312 1.0947 1.0961 1.0962 1.0946 1.5307 1.0953 1.0965 1.5234 1.098 1.0938 1.0957 1.0957 1.4848 1.3799 1.38 1.3949 1.086 1.3949 1.0859 1.3947 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 10 19 19 40 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 11 11 30 1 1 1 10 10 12 11 11 11 33 33 34 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 10 29 29 40 41 41 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 30 31 30 31 31 10 12 32 12 32 32 33 34 35 34 35 35 2 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 115.8361 111.091 109.8937 109.7415 120.0434 120.0344 119.9212 112.758 112.7559 110.2219 102.3456 108.5844 109.8646 103.6461 111.0374 112.6951 109.4802 112.16 107.8045 103.6535 113.4986 111.2499 110.7917 109.5003 108.0821 106.0336 111.3552 110.3863 111.8612 109.7593 107.4694 106.0359 110.4448 111.3364 109.7373 111.8384 107.4732 112.1117 108.9049 111.3021 110.9542 107.235 106.1734 108.7415 107.608 108.7164 113.0972 110.4451 108.1136 112.0097 110.8771 110.2608 108.7218 108.2355 106.546 126.1919 110.5491 123.259 118.9117 118.9051 122.1832 118.9029 121.7673 119.3295 118.9105 122.5648 118.5188 120.0053 119.3027 120.6919 119.9951 119.3189 120.6857 120.0167 119.9803 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 13 13 13 11 11 10 10 10 29 29 29 5 5 5 29 29 29 40 40 41 41 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 30 30 30 31 31 31 1 1 1 10 10 10 32 32 32 1 1 2 2 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 13 13 5 5 5 5 5 5 10 10 10 10 10 10 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 12 32 2 14 6 7 20 6 7 20 11 30 31 11 30 31 17 18 17 18 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 12 32 1 12 32 1 12 32 33 34 35 33 34 35 33 34 35 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 4 18 4 18 4 17 4 17 -59.5916 177.5679 60.7009 -30.0201 150.0594 -179.5416 -64.2394 58.9356 58.8189 174.1211 -62.7039 178.2318 -58.5954 58.1198 -60.0398 63.133 179.8482 -179.8525 0.2164 -0.2133 179.8556 162.3947 44.9397 -76.1214 40.9813 -76.4736 162.4653 -75.1589 167.3861 46.325 -162.3631 77.3758 -44.7795 -40.9483 -161.2095 76.6353 74.2634 -45.9978 -168.153 -25.363 -147.2574 93.4568 93.1732 -28.7212 -148.0071 -147.205 90.9005 -28.3853 25.2779 -93.548 147.135 147.3603 28.5344 -90.7826 -93.5181 147.6559 28.339 0.0523 119.3439 -121.4832 121.6226 -119.0858 0.0871 -119.1803 0.1113 119.2842 -177.8272 -58.3565 62.9561 60.1623 179.633 -59.0545 -55.3745 64.0962 -174.5913 -175.9872 62.3644 -55.3903 63.8922 -57.7562 -175.5109 -58.7273 179.6243 61.8696 149.9405 -30.1256 -29.9828 149.9511 179.9443 -0.2551 0.0128 179.8134 -179.9338 -0.823 -0.0022 179.1086 -0.0148 179.9675 -179.8203 0.1619 -0.0063 179.7843 -179.1534 0.6372 -179.9246 0.0065 0.0935 -179.9755 179.9352 0.0041 0.1475 -179.7836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10726 LenP2D= 33793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.40D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00386 0.00420 0.00482 0.00649 0.00716 0.01007 0.01199 0.01553 0.01554 0.01895 0.01976 0.02115 0.02141 0.02155 0.02159 0.02180 0.02221 0.02242 0.02251 0.02279 0.02345 0.02473 0.04141 0.04207 0.04292 0.04528 0.04609 0.04613 0.05023 0.05135 0.05242 0.05621 0.05628 0.05647 0.05701 0.05845 0.05893 0.06355 0.06511 0.07108 0.07130 0.07249 0.07283 0.07989 0.08995 0.09009 0.09481 0.11329 0.11830 0.12677 0.13313 0.15161 0.15788 0.15994 0.16000 0.16000 0.16001 0.16004 0.16028 0.16099 0.17914 0.19587 0.20213 0.20485 0.21913 0.22057 0.22954 0.23239 0.23890 0.24995 0.25004 0.25114 0.26677 0.27490 0.27651 0.28492 0.29060 0.29365 0.29513 0.30516 0.31270 0.33587 0.33838 0.33911 0.33947 0.33989 0.34077 0.34111 0.34128 0.34199 0.34249 0.34279 0.34283 0.34297 0.34319 0.34414 0.34785 0.35158 0.35195 0.35292 0.35356 0.37383 0.38551 0.41491 0.42457 0.43465 0.44090 0.44342 0.45734 0.45753 0.46310 0.46524 0.48822 0.49895 0.53334 0.91604 RFO step: Lambda=-5.62765439D-08. 1 2 3 0.00185187 0.00000165 0.00000000 0.00000091 0.00000009 0.00000009 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 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 D107 D108 D109 D110 D111 D112 2.83107 2.65762 2.38394 2.79954 2.79771 1.94914 2.62815 1.92007 1.92007 2.92478 2.93078 2.11880 2.93930 2.09286 2.09015 2.94103 2.08760 2.09243 2.96742 2.08715 2.08921 2.08934 2.08726 2.92037 2.10739 2.08888 2.88541 2.09360 2.08580 2.08768 2.08526 2.79612 2.68679 2.68685 2.64859 2.06976 2.65088 2.06661 2.70014 2.07262 2.69973 2.07281 2.03468 2.01361 1.92846 1.92480 2.11011 2.10995 2.06313 1.94993 1.98127 1.95027 1.78759 1.89641 1.88990 1.82706 1.88045 1.97099 1.93517 1.96608 1.88282 1.82359 1.97961 1.87745 1.95869 1.94039 1.88312 1.84380 1.94311 1.93044 1.95572 1.92652 1.86550 1.84778 1.93085 1.94189 1.92494 1.95504 1.86457 1.91442 1.97541 1.89633 1.89771 1.89987 1.87860 1.88959 1.85979 1.87426 1.98350 1.90260 1.94966 1.89560 1.92754 1.94204 1.89503 1.90901 1.89403 2.13873 1.95627 2.18817 2.06986 2.14097 2.07236 2.11161 2.06482 2.10676 2.10787 2.07539 2.09993 2.09955 2.09619 2.08745 2.10236 2.09470 2.08612 2.10535 2.10522 2.07262 -1.47196 2.67144 0.57999 -0.01995 3.12798 3.04753 -1.22489 0.91860 0.84962 2.86038 -1.27931 2.98713 -1.17343 0.91222 -1.09626 1.02636 3.11201 -3.14004 0.00186 -0.00179 3.14011 2.81779 0.75699 -1.32053 0.69122 -1.36957 2.83609 -1.30578 2.91661 0.83909 -2.79269 1.35205 -0.72904 -0.68767 -2.82611 1.37599 1.31409 -0.82435 -2.90544 -0.43017 -2.55715 1.65462 1.59298 -0.53400 -2.60541 -2.57822 1.57798 -0.49344 0.42363 -1.66184 2.55160 2.57568 0.49021 -1.57953 -1.59657 2.60115 0.53141 0.00316 2.09251 -2.11636 2.12200 -2.07183 0.00248 -2.08422 0.00514 2.07945 2.99510 -1.22557 0.96139 0.82652 2.88903 -1.20719 -1.21535 0.84716 3.03413 3.01885 0.94256 -1.16208 0.93925 -1.13704 3.04150 -1.22238 2.98452 0.87987 -3.13676 0.00266 0.01138 -3.13238 3.13909 -0.00203 -0.00042 -3.14154 -3.13958 0.00332 -0.00016 -3.14045 0.00062 -3.14108 -3.14145 0.00003 0.00053 -3.14040 3.14080 -0.00014 -3.14153 -0.00025 0.00017 3.14145 3.14096 -0.00032 -0.00129 3.14061 0.00007 0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00001 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 0.00000 0.00000 -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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 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-0.00001 -0.00004 -0.00006 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00009 -0.00004 0.00007 -0.00011 -0.00003 0.00000 -0.00004 -0.00018 0.00007 0.00005 -0.00006 0.00000 -0.00006 0.00001 0.00003 0.00000 0.00001 0.00000 0.00009 0.00016 0.00011 0.00013 0.00006 0.00005 -0.00011 -0.00002 0.00009 0.00008 -0.00014 -0.00005 0.00002 -0.00007 -0.00008 0.00004 -0.00002 0.00008 0.00003 -0.00004 0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00009 0.00005 -0.00006 -0.00004 0.00006 -0.00006 0.00006 0.00005 0.00010 -0.00002 -0.00015 0.00000 0.00004 0.00003 0.00005 0.00004 -0.00008 0.00004 -0.00002 -0.00002 0.00000 -0.00008 0.00008 0.00001 -0.00008 0.00007 0.00001 0.00006 -0.00007 0.00001 0.00005 -0.00006 -0.00001 0.00002 0.00000 0.00083 0.00097 0.00090 -0.00059 -0.00072 -0.00025 -0.00038 -0.00023 -0.00065 -0.00078 -0.00063 -0.00258 -0.00255 -0.00247 -0.00219 -0.00215 -0.00208 0.00007 0.00004 0.00013 0.00010 0.00032 0.00041 0.00040 0.00031 0.00040 0.00039 0.00037 0.00046 0.00045 -0.00025 -0.00023 -0.00028 -0.00031 -0.00030 -0.00034 -0.00043 -0.00041 -0.00046 -0.00019 -0.00024 -0.00025 -0.00033 -0.00038 -0.00039 -0.00025 -0.00030 -0.00031 0.00022 0.00028 0.00028 0.00026 0.00032 0.00032 0.00025 0.00031 0.00031 -0.00001 -0.00006 -0.00005 0.00005 0.00000 0.00000 0.00005 0.00000 0.00001 0.00005 -0.00009 -0.00002 0.00003 -0.00011 -0.00004 0.00000 -0.00014 -0.00006 0.00131 0.00126 0.00133 0.00145 0.00140 0.00147 0.00138 0.00133 0.00140 -0.00086 -0.00119 -0.00099 -0.00132 -0.00035 -0.00028 -0.00003 0.00004 0.00046 0.00054 0.00012 0.00020 -0.00012 -0.00017 -0.00019 -0.00024 -0.00007 -0.00014 -0.00015 -0.00022 0.00014 0.00017 0.00019 0.00022 -0.00004 -0.00007 0.00003 0.00000 2.83128 2.65778 2.38406 2.79947 2.79764 1.94907 2.62810 1.92008 1.92008 2.92486 2.93077 2.11876 2.93924 2.09286 2.09012 2.94097 2.08759 2.09242 2.96738 2.08714 2.08920 2.08934 2.08725 2.92043 2.10730 2.08884 2.88548 2.09349 2.08577 2.08769 2.08522 2.79594 2.68686 2.68689 2.64853 2.06976 2.65082 2.06662 2.70016 2.07262 2.69974 2.07281 2.03477 2.01377 1.92857 1.92493 2.11017 2.10999 2.06302 1.94991 1.98136 1.95035 1.78746 1.89636 1.88992 1.82700 1.88037 1.97103 1.93515 1.96616 1.88285 1.82355 1.97968 1.87744 1.95867 1.94038 1.88313 1.84378 1.94315 1.93042 1.95575 1.92649 1.86550 1.84775 1.93083 1.94191 1.92490 1.95509 1.86457 1.91441 1.97541 1.89634 1.89774 1.89978 1.87866 1.88953 1.85975 1.87432 1.98344 1.90266 1.94971 1.89570 1.92752 1.94189 1.89502 1.90905 1.89407 2.13878 1.95630 2.18809 2.06990 2.14094 2.07234 2.11160 2.06474 2.10684 2.10788 2.07531 2.09999 2.09956 2.09624 2.08738 2.10237 2.09475 2.08607 2.10533 2.10523 2.07262 -1.47113 2.67241 0.58089 -0.02055 3.12726 3.04728 -1.22527 0.91838 0.84896 2.85960 -1.27994 2.98455 -1.17598 0.90974 -1.09845 1.02421 3.10993 -3.13997 0.00190 -0.00166 3.14022 2.81811 0.75741 -1.32012 0.69152 -1.36918 2.83648 -1.30541 2.91707 0.83954 -2.79294 1.35182 -0.72932 -0.68798 -2.82641 1.37564 1.31366 -0.82476 -2.90590 -0.43036 -2.55739 1.65437 1.59265 -0.53438 -2.60581 -2.57847 1.57768 -0.49375 0.42385 -1.66156 2.55188 2.57594 0.49053 -1.57922 -1.59632 2.60146 0.53172 0.00315 2.09246 -2.11641 2.12205 -2.07183 0.00248 -2.08417 0.00513 2.07945 2.99515 -1.22566 0.96138 0.82656 2.88892 -1.20722 -1.21535 0.84702 3.03406 3.02016 0.94382 -1.16075 0.94070 -1.13564 3.04298 -1.22100 2.98585 0.88127 -3.13762 0.00147 0.01039 -3.13371 3.13874 -0.00231 -0.00044 -3.14150 -3.13912 0.00386 -0.00004 -3.14024 0.00050 -3.14125 3.14154 -0.00021 0.00046 -3.14055 3.14064 -0.00036 -3.14140 -0.00008 0.00035 -3.14152 3.14092 -0.00040 -0.00126 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.007292 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.899540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 11 13 13 5 10 29 19 40 41 6 7 20 8 21 22 9 23 24 9 25 26 27 28 11 30 31 12 32 33 34 35 14 15 16 17 36 18 37 19 38 19 39 1.4981 1.4064 1.2615 1.4815 1.4805 1.0314 1.3908 1.0161 1.0161 1.5477 1.5509 1.1212 1.5554 1.1075 1.1061 1.5563 1.1047 1.1073 1.5703 1.1045 1.1056 1.1056 1.1045 1.5454 1.1152 1.1054 1.5269 1.1079 1.1038 1.1048 1.1035 1.4796 1.4218 1.4218 1.4016 1.0953 1.4028 1.0936 1.4289 1.0968 1.4286 1.0969 -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 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 11 5 5 10 19 19 40 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 11 11 30 1 1 1 10 10 12 11 11 11 33 33 34 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 10 29 29 40 41 41 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 30 31 30 31 31 10 12 32 12 32 32 33 34 35 34 35 35 2 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 116.5787 115.3714 110.4927 110.2829 120.9003 120.891 118.2084 111.7228 113.5184 111.7423 102.4216 108.6563 108.2833 104.683 107.7416 112.9294 110.877 112.6479 107.8779 104.4841 113.4235 107.5698 112.2244 111.1762 107.895 105.6417 111.3321 110.6062 112.0544 110.3813 106.8852 105.8698 110.6295 111.262 110.2909 112.0153 106.8322 109.688 113.1826 108.6518 108.7306 108.8547 107.6361 108.2656 106.5583 107.3875 113.6463 109.0107 111.7074 108.6099 110.4401 111.2707 108.577 109.3781 108.5202 122.5402 112.0857 125.373 118.594 122.6683 118.7376 120.9862 118.3052 120.7086 120.772 118.9111 120.3169 120.2953 120.1027 119.6021 120.4564 120.0175 119.5261 120.6274 120.62 118.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 13 13 13 11 11 10 10 10 29 29 29 5 5 5 29 29 29 40 40 41 41 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 30 30 30 31 31 31 1 1 1 10 10 10 32 32 32 1 1 2 2 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 13 13 5 5 5 5 5 5 10 10 10 10 10 10 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 12 32 2 14 6 7 20 6 7 20 11 30 31 11 30 31 17 18 17 18 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 12 32 1 12 32 1 12 32 33 34 35 33 34 35 33 34 35 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 4 18 4 18 4 17 4 -84.3372 153.0625 33.2312 -1.1433 179.2199 174.6108 -70.1809 52.6321 48.6794 163.8877 -73.2993 171.1502 -67.2324 52.2662 -62.8111 58.8063 178.3049 -179.9113 0.1067 -0.1026 179.9153 161.4472 43.3725 -75.6605 39.6039 -78.4709 162.4961 -74.8158 167.1094 48.0764 -160.0096 77.4668 -41.7708 -39.4004 -161.924 78.8383 75.2919 -47.2317 -166.4693 -24.6467 -146.5139 94.8027 91.2713 -30.5958 -149.2792 -147.7212 90.4116 -28.2718 24.2723 -95.2165 146.1962 147.5756 28.0868 -90.5005 -91.4766 149.0346 30.4473 0.181 119.8922 -121.2587 121.5817 -118.7072 0.142 -119.4168 0.2943 119.1435 171.6068 -70.2202 55.0839 47.3563 165.5293 -69.1666 -69.6343 48.5386 173.8427 172.9676 54.0049 -66.5824 53.8151 -65.1475 174.2652 -70.037 171.0003 50.4131 -179.7234 0.1521 0.6521 -179.4724 179.8565 -0.1165 -0.024 -179.997 -179.8845 0.1903 -0.0091 -179.9343 0.0356 -179.9706 180.0081 0.0018 0.0303 -179.9319 179.9544 -0.0078 -179.9966 -0.0142 0.0096 -180.008 179.9639 -0.0185 -0.0737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 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13.150654 12.285838 11.791517 12.672195 8.834535 6.929850 7.970782 7.115117 9.162620 8.305602 8.139843 2.511001 5.017647 0.000000 4.821017 5.853857 8.388736 2.688521 9.297985 10.766403 9.407972 11.645532 10.853640 6.931643 6.286070 6.656318 4.713510 3.448445 3.920296 2.170363 3.453756 1.096885 2.188308 9.211817 10.931501 11.138986 8.684146 9.432999 12.544221 12.070671 10.920922 11.406558 8.756388 6.725604 6.729056 6.850900 7.740199 6.229966 6.587889 5.015363 2.503557 4.362310 0.000000 6.830390 7.214782 10.375635 1.016057 11.246360 12.709767 11.491159 13.603185 12.879610 8.918470 8.328362 8.901747 6.313500 4.845700 4.551888 4.058427 3.374593 2.664320 2.101894 10.999250 12.973823 12.955348 10.746857 11.638677 14.564042 13.902730 12.840155 13.520681 10.624991 8.499478 8.832134 8.722429 9.988868 8.590199 8.789076 5.514859 4.776900 3.703514 2.469599 0.000000 7.137820 6.942283 10.547076 1.016059 11.416652 12.820824 11.868490 13.780556 13.214977 9.144902 8.595182 9.400203 6.299139 4.846194 4.056974 4.554508 2.664449 3.374268 2.101801 11.061420 13.154320 12.919994 11.191392 12.115870 14.776808 13.978354 13.144811 13.964364 10.651198 8.565178 9.236320 8.806856 10.459177 9.265871 9.294529 4.783312 5.511644 2.471303 3.701881 1.743764 0.000000 0.9816812 0.1112210 0.1110044 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10236 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.186102289500 -843.245027070124 -0.058924780624 -843.495848405776 -0.250821335652 -842.139330178444 1.356518227332 -843.455831748512 -1.316501570068 -843.621273028061 -0.165441279548 -843.621945204410 -0.000672176350 -843.622377013488 -0.000431809077 -843.622421062510 -0.000044049022 -843.622424112012 -0.000003049502 -843.622490138499 -0.000066026487 -843.622490460952 -0.000000322453 -843.622490392552 0.000000068399 -843.622490613247 -0.000000220694 -843.622490632318 -0.000000019071 -843.622490632930 -0.000000000612 -843.622490633030 -0.000000000100 -843.622490633054 -0.000000000024 -843.622490633 18 8.407807004482e+02 -4.787317585271e+03 1.692644506449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34391727e-01 1.21434890e+00 -4.70267469e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008308614 0.004229146 -0.023891763 0.020985298 -0.022802694 0.047673724 0.000416345 -0.006632130 -0.013221913 0.011841272 -0.009711297 0.002878783 0.007148986 -0.006697866 -0.009911509 0.006907772 -0.005365521 0.003386290 -0.006557516 0.009761416 -0.002656732 0.014088009 0.003505886 0.007329109 -0.000575767 0.014188573 -0.002812743 -0.004211012 -0.002783806 -0.001051700 0.034100427 -0.017640961 -0.004251140 -0.004615749 -0.000950977 -0.004453410 -0.043196873 0.027082843 -0.016144640 0.033359383 -0.031749938 0.003242215 -0.023328295 0.006422536 0.014039944 -0.008381276 0.020648888 -0.021243071 -0.003289383 -0.011795326 0.018295297 0.014566939 0.003294831 -0.014076700 -0.032516957 0.026399762 -0.008249527 -0.003998932 0.008753422 0.011948069 -0.003225274 -0.005194405 -0.004910854 0.002708650 -0.004976260 0.005279721 -0.006563241 0.001831730 -0.001157189 -0.001261272 -0.007623479 -0.003388643 0.006355149 0.000710206 -0.001034229 0.003295247 0.001959485 0.005452301 -0.002047918 0.005746805 0.002232287 0.001255801 0.004750688 -0.004325274 0.002895309 -0.009767774 0.004478086 -0.010644188 0.001805163 0.010283247 0.003100971 0.003457034 -0.006232861 0.002035581 -0.004173296 0.008075850 0.005068857 0.001365031 0.002551135 0.001063765 0.005920948 -0.003422502 -0.003858688 -0.005667893 -0.000117066 0.003679615 -0.004199250 0.003642754 0.004527707 -0.004369857 -0.001256127 -0.005922336 0.001028951 0.002873441 -0.001364894 0.004833528 -0.004525168 -0.001874553 0.002853725 -0.002231859 -0.003658345 0.001552133 0.000904369 0.047673724 0.012010743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.654815177714 -843.654868543355 -0.000053365641 -843.654868118361 0.000000424994 -843.654868719127 -0.000000600766 -843.654868797436 -0.000000078308 -843.654868810304 -0.000000012868 -843.654868810837 -0.000000000533 -843.654868810869 -0.000000000032 -843.654868810879 -0.000000000011 -843.654868811 9 8.393652882402e+02 -4.679241136339e+03 1.639681016460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 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 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 -18.784561 -18.738002 -14.021417 -13.973078 -10.008965 -9.962244 -9.946840 -9.915530 -9.909495 -9.907866 -9.907197 -9.906900 -9.905205 -9.905034 -9.884313 -9.883714 -9.881824 -9.878873 -9.875006 -0.983574 -0.907100 -0.853006 -0.817692 -0.768301 -0.738172 -0.700640 -0.678486 -0.671837 -0.631098 -0.623986 -0.591142 -0.577259 -0.561551 -0.533782 -0.505651 -0.492346 -0.487391 -0.483032 -0.480005 -0.456611 -0.430123 -0.421682 -0.409995 -0.402200 -0.396174 -0.390540 -0.378078 -0.374656 -0.369806 -0.368424 -0.354523 -0.348752 -0.342431 -0.335671 -0.331095 -0.317665 -0.313728 -0.301527 -0.297551 -0.288118 -0.285000 -0.279396 -0.277897 -0.271423 -0.270596 -0.264594 -0.237315 -0.227129 -0.210809 -0.183093 -0.163611 -0.063079 -0.036582 0.024264 0.048878 0.057878 0.084548 0.089184 0.096273 0.102514 0.104932 0.107893 0.109950 0.113758 0.118329 0.123285 0.133764 0.149502 0.153709 0.154709 0.156272 0.159956 0.162219 0.169252 0.170929 0.173627 0.183045 0.186775 0.190233 0.199578 0.202422 0.210927 0.214621 0.217512 0.228660 0.230657 0.234755 0.246708 0.256621 0.265385 0.266789 0.273995 0.274965 0.280307 0.282388 0.291609 0.294261 0.299156 0.307184 0.312323 0.314787 0.319332 0.330557 0.333751 0.343322 0.345149 0.355335 0.356607 0.363205 0.365451 0.373340 0.386511 0.388320 0.391693 0.393784 0.402841 0.404272 0.408757 0.422051 0.430787 0.431964 0.437269 0.442203 0.450717 0.461416 0.470424 0.471982 0.479564 0.484416 0.494583 0.496328 0.509562 0.529319 0.531384 0.545691 0.553017 0.580594 0.628887 0.632015 0.643630 0.654289 0.658532 0.666251 0.694198 0.718677 0.742047 0.759127 0.773414 0.786172 0.806290 0.826649 0.847271 0.881734 0.892189 0.901403 0.915365 0.923052 0.934937 0.940050 0.947484 0.959601 0.970866 0.984759 0.993282 0.999963 1.006692 1.032188 1.038660 1.048561 1.057191 1.073492 1.078428 1.098615 1.112289 1.126834 1.134199 1.136563 1.153236 1.176804 1.187632 1.203624 1.208325 1.229974 1.282046 1.288766 1.302594 1.317168 1.357366 1.385648 1.409373 1.472586 1.511349 1.586912 1.720651 1.799260 22.280441 22.478874 22.491305 22.523604 22.574568 22.585698 22.611070 22.622446 22.643997 22.657255 22.673214 22.675460 22.698781 22.716743 22.780876 31.480005 31.541790 41.549443 41.582384 29.115631 29.117249 22.046882 22.048656 15.956500 15.957994 15.959522 15.959871 15.957504 15.954406 15.953501 15.954824 15.954889 15.955007 15.958979 15.958671 15.957230 15.957410 15.955911 2.465107 2.787448 1.859945 1.714320 1.570535 1.378216 1.604798 1.613309 1.692348 1.398251 1.468915 1.564625 1.653738 1.409733 1.615209 1.350414 1.323581 1.390869 1.343404 1.395952 1.576217 1.137062 1.034042 1.374673 1.230283 1.576129 1.280339 1.577541 1.467735 1.105525 1.463998 0.992965 1.314677 1.327041 1.333231 1.308770 1.403124 1.420924 1.367646 1.398127 1.287049 1.342136 1.622442 1.329150 1.460738 1.463319 1.123288 2.129543 1.291631 2.439335 1.565352 1.657261 1.907990 1.377591 1.956483 1.285757 1.824207 1.624753 1.077995 1.185565 1.197596 1.097816 1.169077 1.207639 1.098113 1.811290 1.163426 1.186889 1.239164 1.218559 1.334981 1.333758 1.320187 1.189341 1.419972 1.355257 1.343782 1.193732 1.286094 1.671088 1.469542 1.290733 1.804560 1.308369 1.399222 1.398107 1.498592 1.357738 1.489236 1.718944 1.281681 1.406033 1.384187 1.369932 1.309917 1.511264 1.236033 1.423099 1.485226 1.236073 1.600318 1.737991 1.422826 1.414829 1.587583 1.510016 1.832022 2.096092 1.875798 1.430274 1.395552 1.752118 1.879494 1.551258 1.625033 1.182900 1.852570 1.923653 1.688138 2.296086 2.304578 2.177818 2.231141 2.398806 2.676184 2.510664 2.329408 1.743915 2.172552 2.228655 2.253246 1.732374 2.270714 2.050319 2.243646 2.028584 2.451869 2.168168 3.187453 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13240 0.85928 0.94604 0.91832 1.02349 1.24082 1.15010 0.24170 0.45622 0.33771 1.13251 0.85918 0.97184 0.85949 1.25105 1.04228 1.08645 0.41568 0.36893 0.28797 1.15937 0.83095 0.83182 0.79123 0.92976 0.97222 1.13814 0.12516 0.20590 0.34363 1.15903 0.83140 0.81210 0.75657 0.97986 1.17296 1.00171 0.22862 0.49811 0.24475 1.17441 0.81414 0.73354 0.54298 0.84368 0.83991 0.88872 -0.00035 0.05394 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0.53339 0.90208 0.83395 0.90009 0.11585 0.25974 0.12374 1.17447 0.81411 0.77290 0.30800 0.82677 0.78016 0.93908 -0.04506 0.12851 -0.19872 0.51522 0.29167 0.51156 0.27893 0.51542 0.27475 0.51668 0.26695 0.51113 0.28037 0.51593 0.27725 0.51636 0.26866 0.51631 0.26784 0.51574 0.27851 0.50657 0.24564 0.51277 0.25338 0.51638 0.27273 0.51250 0.26722 0.50461 0.25498 0.50917 0.27630 0.51039 0.26727 0.51098 0.22393 0.51241 0.22132 0.51476 0.26477 0.51486 0.26608 0.49474 0.19509 0.49471 0.19484 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.306072 -0.275383 -0.328176 -0.685119 -0.031547 -0.476599 -0.445312 -0.424133 -0.432190 -0.397500 0.030845 -0.711811 0.173524 0.222453 -0.336825 -0.329772 -0.407403 -0.401077 0.499778 0.193115 0.209501 0.209830 0.216369 0.208501 0.206824 0.214982 0.215844 0.205752 0.247783 0.233847 0.210896 0.220282 0.240405 0.214531 0.222347 0.265090 0.266269 0.220471 0.219064 0.310167 0.310452 0.00000 -1.30589894e+00 9.09252839e-01 -4.18568171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3193 2.3111 -1.0639 4.1822 -69.2541 -115.7307 -111.7686 -11.3151 3.7950 -0.7209 29.6637 -16.8129 -12.8508 -11.3151 3.7950 -0.7209 -357.1066 -30.4216 7.8664 -4.2548 80.5391 11.5092 -30.0152 1.1975 -2.2746 11.4671 -8844.7080 -849.3390 -810.8286 -788.9570 -108.5633 -130.1331 -4.2046 -72.3329 -20.7684 -2046.1114 -1885.2302 -279.3104 -96.5077 9.8222 -80.6491 0 -843.6548688 7.707E-9 1.566E-5 22.0542669,-12.4999869,-9.55428,-8.4124913,2.8214871,-0.5359835 C01 [X(C15H22N2O2)] -1.3058989 0.9092528 -0.4185682 @ -0.000040218 0.000025048 -0.000062436 -0.000002713 0.000000051 0.000038085 -0.000001945 -0.000006449 0.000027628 0.000012102 -0.000007278 0.000006189 -0.000031927 0.000003644 -0.000021670 0.000022427 0.000008661 0.000015208 0.000012055 -0.000004646 0.000011996 -0.000015204 -0.000007829 -0.000013269 -0.000004678 -0.000009950 0.000000075 -0.000024540 0.000011210 -0.000004057 0.000072579 -0.000049086 0.000014366 0.000017177 0.000015021 0.000000959 -0.000056174 0.000007347 -0.000001218 0.000025318 -0.000016703 0.000020096 -0.000016384 -0.000006412 0.000011522 0.000005567 0.000011152 -0.000006731 0.000009974 -0.000005825 0.000001005 0.000003984 -0.000002298 0.000002313 0.000008870 -0.000000659 -0.000002426 0.000007881 -0.000004599 -0.000006098 0.000000155 0.000001893 -0.000006391 -0.000000826 -0.000004571 -0.000008982 0.000002119 0.000001466 -0.000002011 -0.000001216 0.000005682 0.000004345 -0.000001737 0.000002802 0.000004954 -0.000001531 0.000001040 0.000000796 -0.000000511 -0.000000021 0.000007325 -0.000004060 0.000008965 0.000004998 0.000005245 0.000018311 -0.000011512 0.000005019 -0.000012458 -0.000002189 0.000002533 0.000003628 0.000016169 0.000014766 0.000019077 -0.000024493 -0.000009380 -0.000005168 -0.000011327 0.000012739 0.000004056 -0.000006455 -0.000011252 0.000010954 0.000000689 0.000004236 -0.000004671 -0.000004764 -0.000002843 -0.000002806 -0.000000621 -0.000004168 -0.000009431 -0.000003745 -0.000002755 0.000001965 0.000005737 -0.000006199 -0.000000860 0.000004177 -0.000004485 -0.000000252 0.000001764 240.17269999999985 AuxInfo=1/0/N:12,8,9,6,7,15,16,17,18,10,11,14,19,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s1s10;s11;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000050775 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:12,8,9,6,7,15,16,17,18,10,11,14,19,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s1s10;s11;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2620.inp" -scrdir="/scratch/" chk=000050775-Freq.chk nprocshared=8 mem=31GB #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 000050775 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000324 0.000063 0.103454 0.027082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.920234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.5399369929 234 544 234 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:12,8,9,6,7,15,16,17,18,10,11,14,19,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s1s10;s11;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340487 0.000000 3.769546 4.240408 0.000000 6.418417 6.511257 9.912133 0.000000 4.967658 5.358644 1.481453 10.797079 0.000000 6.262807 6.444349 2.507477 12.228550 1.547728 0.000000 5.467562 6.372236 2.536467 11.165629 1.550900 2.415246 0.000000 7.405082 7.730898 3.779640 13.171305 2.456652 1.555408 2.494899 0.000000 6.983006 7.692003 3.790856 12.543134 2.456588 2.490416 1.556324 1.570289 0.000000 2.466565 3.297636 1.480485 8.480812 2.503219 3.862036 3.162326 4.946670 4.611621 0.000000 1.498140 2.769150 2.474202 7.902683 3.834829 4.974192 4.457087 6.211979 5.950281 1.545394 0.000000 2.424801 4.167345 3.104399 8.615752 4.395763 5.376254 4.645981 6.523454 6.146217 2.571480 1.526893 0.000000 1.406354 1.261525 4.432058 5.724058 5.570194 6.823952 6.311919 8.019502 7.741976 3.192562 2.471363 3.684104 0.000000 2.394155 2.437606 5.796196 4.245145 6.839085 8.175339 7.435726 9.281354 8.867875 4.446789 3.779053 4.769940 1.479641 0.000000 3.706809 2.898770 6.789348 3.726113 7.768157 9.049414 8.500845 10.169100 9.857001 5.521823 4.961356 6.072984 2.494899 1.421789 0.000000 2.777917 3.717235 6.407315 3.728341 7.410607 8.825991 7.738449 9.827340 9.212161 4.974584 4.275211 4.907028 2.545984 1.421817 2.446823 0.000000 4.851197 4.299791 8.094596 2.449609 9.026192 10.357292 9.657843 11.416293 11.011036 6.766952 6.213289 7.209949 3.792731 2.457182 1.401574 2.827332 0.000000 4.180686 4.891604 7.775863 2.449328 8.719492 10.162435 8.991329 11.112258 10.435605 6.326416 5.677777 6.254515 3.826182 2.455655 2.823413 1.402786 2.458954 0.000000 5.060559 5.146118 8.549920 1.390759 9.473202 10.884685 9.898299 11.870301 11.295393 7.132432 6.534729 7.307456 4.333375 2.854386 2.454896 2.457733 1.428851 1.428633 0.000000 5.128982 5.210186 2.163896 10.504332 1.121221 2.182392 2.180246 2.801434 2.800399 2.754943 4.224760 5.066767 5.502291 6.683155 7.469070 7.338305 8.691438 8.579423 9.211810 0.000000 6.309598 6.671649 2.611175 12.522639 2.160245 1.107494 2.773293 2.207620 3.009998 4.058798 4.901237 5.028104 7.001338 8.395750 9.353163 8.991621 10.680315 10.364308 11.160977 3.075830 0.000000 6.571755 6.356915 2.936463 12.398686 2.225469 1.106059 3.408962 2.228806 3.423610 4.268803 5.307211 5.901676 6.930572 8.312129 9.046973 9.116782 10.385174 10.447091 11.046777 2.486598 1.789414 0.000000 5.166284 6.237400 2.989618 10.470139 2.233347 3.409026 1.104712 3.422280 2.223314 3.087956 4.425316 4.679240 6.015735 6.976748 8.054033 7.153471 9.115750 8.327305 9.256996 2.485832 3.838602 4.305735 0.000000 5.421138 6.587494 2.636809 11.361551 2.160577 2.775075 1.107264 3.019842 2.212056 3.313555 4.307416 4.136766 6.439558 7.587893 8.756766 7.795072 9.919889 9.078502 10.084307 3.071917 2.678749 3.838343 1.788335 0.000000 8.225503 8.614156 4.539974 14.148268 3.374818 2.211111 3.271838 1.104474 2.233410 5.803790 6.950151 7.089654 8.906829 10.205173 11.129599 10.727884 12.396114 12.035796 12.835431 3.865149 2.414061 2.791885 4.255590 3.509465 0.000000 7.931615 8.010625 4.394439 13.427269 3.005417 2.202717 3.241561 1.105562 2.212983 5.472000 6.824493 7.321352 8.392568 9.618197 10.388726 10.244370 11.618110 11.489421 12.147718 2.943578 3.074815 2.423025 3.987662 3.969176 1.775235 0.000000 7.344087 7.959686 4.412827 12.504287 3.009068 3.240144 2.203877 2.211874 1.105633 5.021887 6.472352 6.821783 8.000037 9.023537 9.935759 9.359145 11.025287 10.506799 11.306829 2.946381 3.962531 3.993245 2.415881 3.077651 2.958466 2.338743 0.000000 7.639166 8.559581 4.552628 13.246506 3.373577 3.265189 2.211078 2.232958 1.104528 5.364282 6.589279 6.552327 8.522102 9.625865 10.690988 9.857368 11.821816 11.070622 12.015677 3.863536 3.494564 4.255183 2.786209 2.418237 2.399042 2.961424 1.774727 0.000000 4.018655 3.972075 1.031441 10.083298 2.080496 2.645834 3.413847 4.118507 4.469731 2.077118 2.707418 3.505584 4.436139 5.879974 6.735429 6.676478 8.098600 8.049902 8.701816 2.556920 2.719595 2.686928 3.947217 3.538859 4.824044 4.617805 5.084961 5.278649 0.000000 2.595191 2.772622 2.176088 7.981379 2.881821 4.257455 3.716319 5.289352 5.017137 1.115185 2.176859 3.501752 2.836380 4.015884 4.897047 4.733238 6.144802 6.014731 6.644399 2.684370 4.678993 4.468283 3.514224 4.129978 6.252032 5.605792 5.224730 5.898230 2.478811 0.000000 2.776616 4.109771 2.111988 8.502338 2.695855 4.165497 2.771891 4.969387 4.289684 1.105390 2.171231 2.727367 3.723744 4.745735 5.923287 4.983254 7.043688 6.270142 7.212424 2.975929 4.370114 4.785514 2.393531 2.887880 5.821114 5.550701 4.634430 4.925028 2.976837 1.792338 0.000000 2.112775 2.389906 2.674522 8.201361 4.118482 5.029997 5.034149 6.424558 6.425747 2.175105 1.107887 2.193209 2.553251 3.986965 4.964482 4.750576 6.299049 6.131148 6.816485 4.477547 4.919696 5.151756 5.170790 4.917719 7.125381 6.981015 6.987130 7.125283 2.467275 2.559912 3.081189 0.000000 3.384675 4.832536 2.728178 9.689069 3.935224 4.674403 4.161444 5.818176 5.557011 2.755822 2.150657 1.103756 4.557108 5.757866 7.014812 5.975722 8.207593 7.335082 8.367608 4.789262 4.163844 5.254578 4.430092 3.503257 6.264593 6.695944 6.360374 5.888888 3.133508 3.814771 2.941249 2.580223 0.000000 2.619243 4.735872 3.606299 8.413703 4.675288 5.791460 4.589329 6.742720 6.109823 2.873611 2.174872 1.104755 4.016271 4.867787 6.256131 4.712646 7.266816 5.982742 7.169069 5.310864 5.504894 6.452698 4.415515 4.051664 7.326644 7.558695 6.713331 6.420669 4.229481 3.783743 2.589483 3.103206 1.793237 0.000000 2.736399 4.361883 4.041936 8.516083 5.406735 6.287755 5.725643 7.505460 7.205340 3.527848 2.184380 1.103470 3.857178 4.824323 6.085512 4.920232 7.169396 6.205725 7.240242 6.071927 5.854207 6.732724 5.781877 5.169042 8.019321 8.310974 7.909364 7.584903 4.257882 4.341273 3.778580 2.495869 1.801156 1.792366 0.000000 4.050377 2.558915 6.670617 4.620844 7.629425 8.802778 8.535329 9.973928 9.822215 5.552166 5.070402 6.325733 2.670368 2.167462 1.095270 3.431882 2.175291 3.918489 3.453096 7.270551 9.143761 8.669987 8.190340 8.851122 10.932829 10.122061 9.903816 10.719980 6.466212 4.829871 6.121103 4.866289 7.167806 6.666329 6.361838 0.000000 2.412220 4.024341 5.977043 4.616593 6.983565 8.403505 7.149499 9.359519 8.655319 4.558520 3.820887 4.180667 2.764268 2.172780 3.434542 1.093603 3.920869 2.170838 3.451070 7.041911 8.489913 8.809646 6.557410 7.096013 10.209168 9.869123 8.864977 9.209733 6.368951 4.543130 4.409362 4.484598 5.256714 3.819935 4.229425 4.327729 0.000000 5.828958 4.960669 8.906405 2.690166 9.802184 11.089635 10.513559 12.154701 11.817943 7.633054 7.127323 8.192459 4.664484 3.449795 2.170100 3.924114 1.096782 3.454141 2.189245 9.394901 11.457209 11.034476 9.989391 10.831179 13.150654 12.285838 11.791517 12.672195 8.834535 6.929850 7.970781 7.115117 9.162621 8.305602 8.139843 2.511001 5.017647 0.000000 4.821017 5.853858 8.388736 2.688521 9.297985 10.766403 9.407972 11.645532 10.853640 6.931643 6.286070 6.656318 4.713511 3.448445 3.920297 2.170363 3.453757 1.096885 2.188307 9.211817 10.931501 11.138986 8.684145 9.432999 12.544221 12.070670 10.920922 11.406558 8.756388 6.725604 6.729056 6.850900 7.740199 6.229966 6.587890 5.015364 2.503556 4.362310 0.000000 6.830390 7.214782 10.375635 1.016057 11.246360 12.709768 11.491159 13.603185 12.879610 8.918470 8.328362 8.901747 6.313500 4.845700 4.551888 4.058427 3.374594 2.664320 2.101894 10.999251 12.973823 12.955349 10.746857 11.638676 14.564043 13.902730 12.840155 13.520682 10.624991 8.499478 8.832134 8.722429 9.988868 8.590199 8.789077 5.514860 4.776900 3.703513 2.469599 0.000000 7.137820 6.942283 10.547076 1.016060 11.416652 12.820824 11.868490 13.780555 13.214977 9.144902 8.595182 9.400203 6.299139 4.846193 4.056974 4.554508 2.664449 3.374268 2.101801 11.061420 13.154320 12.919995 11.191392 12.115870 14.776808 13.978353 13.144811 13.964364 10.651198 8.565178 9.236320 8.806856 10.459177 9.265872 9.294530 4.783312 5.511644 2.471303 3.701882 1.743765 0.000000 C15H22N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:12,8,9,6,7,15,16,17,18,10,11,14,19,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:41OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s1s10;s11;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9816810 0.1112210 0.1110044 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= 12561 NPrTT= 63300 LenC2= 10236 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.248457239654 -843.386200522363 -0.137743282709 -843.476738428136 -0.090537905773 -842.662955700078 0.813782728058 -843.577174216858 -0.914218516780 -843.641765201008 -0.064590984150 -843.654529484053 -0.012764283045 -843.654944731107 -0.000415247054 -843.655029985252 -0.000085254145 -843.655039994136 -0.000010008885 -843.654945128629 0.000094865507 -843.654944258828 0.000000869801 -843.654945690105 -0.000001431276 -843.654945759093 -0.000000068988 -843.654945835398 -0.000000076306 -843.654945840403 -0.000000005005 -843.654945840604 -0.000000000201 -843.654945840619 -0.000000000015 -843.654945840674 -0.000000000055 -843.654945841 19 8.393649907540e+02 -4.679240591733e+03 1.639680718146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 4160749568 MDV= 3782561741 LenX= 3782561741 LenY= 3782506544 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502152. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.28D+02 1.85D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.61D+02 2.42D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 5.08D-01 1.08D-01. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.35D-04 2.31D-03. 69 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.13D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 9.46D-13 1.48D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 6.08D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 568 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.654 -26.126 135.002 -18.982 -10.462 165.983 438.923 -65.440 225.097 -59.971 -33.079 333.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2042.100S 2017-05-16T12:03:23.000+02:00 -18.78455 -18.73800 -14.02143 -13.97308 -10.00897 -9.96225 -9.94684 -9.91554 -9.90949 -9.90787 -9.90721 -9.90691 -9.90521 -9.90504 -9.88431 -9.88372 -9.88182 -9.87888 -9.87501 -0.98357 -0.90710 -0.85302 -0.81769 -0.76831 -0.73818 -0.70064 -0.67849 -0.67184 -0.63110 -0.62398 -0.59114 -0.57726 -0.56156 -0.53378 -0.50565 -0.49235 -0.48739 -0.48304 -0.48001 -0.45661 -0.43012 -0.42169 -0.40999 -0.40220 -0.39618 -0.39054 -0.37808 -0.37466 -0.36981 -0.36842 -0.35452 -0.34875 -0.34244 -0.33567 -0.33109 -0.31767 -0.31373 -0.30153 -0.29755 -0.28812 -0.28500 -0.27940 -0.27790 -0.27142 -0.27060 -0.26459 -0.23731 -0.22714 -0.21081 -0.18310 -0.16361 -0.06309 -0.03658 0.02426 0.04887 0.05788 0.08455 0.08919 0.09627 0.10250 0.10493 0.10789 0.10995 0.11376 0.11833 0.12329 0.13377 0.14950 0.15370 0.15470 0.15627 0.15995 0.16222 0.16925 0.17093 0.17362 0.18304 0.18677 0.19023 0.19958 0.20242 0.21092 0.21461 0.21748 0.22867 0.23066 0.23476 0.24671 0.25660 0.26539 0.26675 0.27398 0.27496 0.28030 0.28238 0.29162 0.29426 0.29915 0.30717 0.31230 0.31478 0.31932 0.33053 0.33374 0.34332 0.34516 0.35533 0.35661 0.36322 0.36544 0.37331 0.38651 0.38831 0.39169 0.39378 0.40280 0.40426 0.40874 0.42204 0.43077 0.43199 0.43727 0.44220 0.45072 0.46142 0.47043 0.47199 0.47954 0.48443 0.49460 0.49630 0.50957 0.52932 0.53138 0.54569 0.55301 0.58060 0.62891 0.63200 0.64363 0.65430 0.65846 0.66622 0.69425 0.71863 0.74204 0.75912 0.77339 0.78617 0.80628 0.82664 0.84725 0.88173 0.89219 0.90140 0.91535 0.92306 0.93494 0.94005 0.94748 0.95960 0.97086 0.98476 0.99328 0.99996 1.00669 1.03218 1.03866 1.04854 1.05714 1.07349 1.07843 1.09862 1.11229 1.12683 1.13420 1.13654 1.15323 1.17680 1.18763 1.20359 1.20829 1.22997 1.28203 1.28877 1.30257 1.31715 1.35734 1.38565 1.40936 1.47259 1.51135 1.58692 1.72065 1.79926 22.28043 22.47887 22.49130 22.52360 22.57456 22.58569 22.61107 22.62244 22.64400 22.65725 22.67321 22.67545 22.69878 22.71674 22.78087 31.47999 31.54179 41.54944 41.58238 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.306030 -0.275392 -0.328216 -0.685049 -0.031594 -0.476602 -0.445282 -0.424011 -0.432337 -0.397361 0.030823 -0.711860 0.173514 0.222351 -0.336765 -0.329661 -0.407373 -0.401059 0.499702 0.193096 0.209511 0.209836 0.216362 0.208526 0.206806 0.214958 0.215883 0.205772 0.247778 0.233834 0.210872 0.220273 0.240417 0.214540 0.222355 0.265048 0.266201 0.220459 0.219039 0.310172 0.310459 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 O O N N C C C C C C C C C C C C C C C -0.306030 -0.275392 -0.080438 -0.064417 0.161502 -0.057255 -0.020393 -0.002246 -0.010682 0.047346 0.251097 -0.034548 0.173514 0.222351 -0.071717 -0.063460 -0.186914 -0.182020 0.499702 0.00000 1.29491049e+00 -4.85421877e-01 -8.92199388e-01 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