Gaussian 09 GINC-KIMIK2024 CBGUSER 000170728 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:10,8,4,15,16,13,14,11,12,9,6,7,5,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32NNCCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s3;s5;s4;s6;s7;s9;s9;s11s13;s12s14;s4;s4;s1;s2;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19864.inp" -scrdir="/scratch/" chk=000170728.chk nprocshared=4 mem=7GB #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 000170728 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 3 6 19 3 7 20 4 8 10 17 18 6 7 9 11 12 21 22 23 13 14 24 25 26 15 27 16 28 15 29 16 30 31 32 1.4601 1.3874 1.0136 1.46 1.3873 1.0135 1.5341 1.5347 1.5139 1.0977 1.0975 1.4062 1.4063 1.4174 1.4015 1.4014 1.0961 1.0968 1.0961 1.4019 1.4019 1.0943 1.0943 1.0957 1.3933 1.0878 1.3934 1.0878 1.3928 1.0878 1.3927 1.0878 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 3 7 1 1 1 2 2 4 3 3 3 10 10 17 6 6 7 1 1 5 2 2 5 3 3 3 21 21 22 5 5 13 4 4 4 24 24 25 6 6 15 7 7 16 9 9 15 9 9 16 11 11 13 12 12 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 19 19 7 20 20 2 4 8 4 8 8 10 17 18 17 18 18 7 9 9 5 11 11 5 12 12 21 22 23 22 23 23 13 14 14 24 25 26 25 26 26 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 121.2398 119.2659 119.0124 121.2499 119.2652 119.0083 115.1995 107.8234 108.1015 107.8314 108.0971 109.7198 111.1424 110.5186 110.4798 108.9343 108.7584 106.8889 119.8506 120.0723 120.0761 120.7325 120.0081 119.2521 120.7257 120.0253 119.2418 111.4013 111.0713 111.3816 107.3866 108.0115 107.394 119.3473 119.3505 121.3017 112.3282 112.3689 109.4841 108.4778 106.9872 106.9141 120.8115 120.2355 118.9527 120.8193 120.2355 118.9449 120.4456 120.6707 118.883 120.4392 120.6817 118.8785 120.0683 119.9647 119.9669 120.0703 119.9581 119.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 19 19 19 3 3 19 19 7 7 7 20 20 20 3 3 20 20 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 4 4 4 3 3 3 17 17 17 18 18 18 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 2 2 5 5 5 5 14 14 5 5 13 13 6 6 27 27 7 7 28 28 9 9 29 29 9 9 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 6 6 6 6 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 2 4 8 2 4 8 5 11 5 11 1 4 8 1 4 8 5 12 5 12 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 11 1 11 2 12 2 12 13 14 13 14 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 32 11.221 131.6704 -109.7758 -176.8225 -56.3731 62.1807 -6.1017 174.8928 -178.0782 2.9163 -11.1988 -131.6438 109.8004 176.8007 56.3557 -62.2001 6.0555 -174.9319 178.0761 -2.9113 -61.1508 177.7715 59.6786 63.8248 -57.2529 -175.3458 -178.6633 60.259 -57.834 -56.9339 62.7326 -177.6047 177.7507 -62.5827 57.08 60.4049 -179.9286 -60.2659 -60.6395 62.0118 -179.3467 61.3638 -175.9849 -57.3435 177.5232 -59.8255 58.8159 0.2093 179.2223 -179.4274 -0.4145 -0.1858 -179.2061 179.4509 0.4306 -0.0597 179.6741 -179.6956 0.0382 179.6456 -0.5496 0.6253 -179.5698 -179.651 0.5453 -0.6237 179.5726 0.3362 -179.9634 -179.3922 0.3082 -0.3272 179.955 179.4013 -0.3165 -0.3548 179.769 179.8379 -0.0383 0.3408 -179.7664 -179.8531 0.0397 -0.1328 179.7434 -179.8385 0.0377 0.1414 -179.7513 179.8643 -0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7803 LenP2D= 26485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.82D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00392 0.00443 0.00660 0.01452 0.01512 0.01830 0.01949 0.01968 0.01988 0.02017 0.02049 0.02051 0.02115 0.02117 0.02125 0.02127 0.02152 0.02156 0.02180 0.02182 0.03692 0.04852 0.05090 0.05412 0.05573 0.05625 0.05671 0.06461 0.07903 0.08453 0.12368 0.12602 0.14209 0.14666 0.15122 0.15760 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16017 0.16061 0.16112 0.16169 0.16768 0.21452 0.21953 0.22063 0.22560 0.23434 0.23632 0.24810 0.24840 0.29304 0.30222 0.31788 0.32022 0.33867 0.33961 0.34087 0.34115 0.34128 0.34182 0.34341 0.34436 0.35064 0.35068 0.35070 0.35105 0.35247 0.35265 0.35273 0.37896 0.38705 0.40605 0.41614 0.43284 0.44860 0.45152 0.45345 0.45380 0.45501 0.45842 0.46004 0.46599 0.47286 0.48615 RFO step: Lambda=-3.89895600D-08. 1 2 0.00090087 0.00000062 0.00000262 0.00000257 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 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 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 2.79708 2.64910 1.92910 2.79710 2.64914 1.92910 2.93590 2.94971 2.91236 2.09581 2.09583 2.72311 2.72307 2.72573 2.66134 2.66134 2.09020 2.08626 2.09019 2.71151 2.71152 2.08585 2.08589 2.08877 2.69259 2.07270 2.69258 2.07270 2.64464 2.07032 2.64464 2.07032 2.07160 2.07160 2.11412 2.02323 2.05717 2.11408 2.02320 2.05710 1.86894 1.91117 1.92454 1.91137 1.92469 1.92236 2.00219 1.88139 1.88119 1.92312 1.92292 1.84588 2.08872 2.09664 2.09660 2.05768 2.13534 2.08956 2.05762 2.13534 2.08961 1.93483 1.91792 1.93493 1.89212 1.89078 1.89212 2.07223 2.07224 2.13846 1.93869 1.93829 1.93164 1.86756 1.89270 1.89288 2.09139 2.09636 2.09543 2.09138 2.09636 2.09544 2.09685 2.07974 2.10652 2.09687 2.07974 2.10650 2.11956 2.07240 2.09122 2.11954 2.07240 2.09124 0.73812 2.80905 -1.35623 -2.85288 -0.78195 1.33596 -0.40531 2.77399 -3.08911 0.09019 -0.73833 -2.80914 1.35592 2.85300 0.78219 -1.33594 0.40573 -2.77359 3.08919 -0.09013 -1.02254 3.11140 1.12629 1.02189 -1.12736 -3.11247 3.14142 0.99218 -0.99293 -1.06183 1.02939 3.12068 -3.12220 -1.03098 1.06031 1.04941 3.14063 -1.05127 -1.04214 1.03412 3.13756 1.08456 -3.12237 -1.01892 3.11477 -1.09216 1.01129 -0.01252 3.09239 -3.10100 0.00390 0.01232 -3.09258 3.10081 -0.00409 -0.01481 3.10326 -3.10306 0.01502 3.10647 -0.03622 0.00326 -3.13943 -3.10640 0.03627 -0.00321 3.13947 0.01883 -3.13558 -3.09830 0.03047 -0.01892 3.13548 3.09821 -0.03057 0.00080 3.13772 -3.13970 -0.00278 -0.00074 -3.13770 3.13977 0.00281 -0.01206 3.13426 -3.14064 0.00568 0.01202 -3.13425 3.14060 -0.00567 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00001 0.00001 -0.00009 -0.00001 0.00001 -0.00006 0.00001 0.00008 -0.00001 -0.00002 -0.00004 -0.00004 0.00008 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00006 -0.00006 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00023 0.00008 0.00002 -0.00021 0.00007 0.00005 -0.00009 0.00021 -0.00002 0.00003 0.00001 -0.00013 0.00014 -0.00011 0.00007 -0.00013 0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00007 0.00001 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00017 -0.00008 -0.00002 0.00002 -0.00001 -0.00004 -0.00004 0.00009 -0.00007 0.00004 0.00000 0.00005 0.00001 -0.00003 -0.00005 -0.00006 0.00011 -0.00005 -0.00005 0.00011 0.00004 0.00006 -0.00010 0.00004 0.00006 -0.00010 0.00001 0.00008 -0.00010 0.00002 0.00008 -0.00010 0.00093 0.00103 0.00099 0.00058 0.00068 0.00063 -0.00043 -0.00048 -0.00008 -0.00013 -0.00090 -0.00111 -0.00097 -0.00068 -0.00090 -0.00076 0.00035 0.00043 0.00013 0.00021 -0.00039 -0.00023 -0.00021 -0.00036 -0.00020 -0.00018 -0.00041 -0.00025 -0.00023 0.00021 0.00024 0.00028 0.00033 0.00036 0.00040 0.00037 0.00040 0.00044 0.00058 0.00062 0.00061 0.00043 0.00047 0.00046 0.00037 0.00041 0.00040 -0.00015 -0.00010 -0.00005 0.00000 0.00019 0.00012 0.00009 0.00002 -0.00003 -0.00008 0.00007 0.00001 0.00006 0.00004 0.00001 -0.00001 -0.00009 -0.00007 -0.00001 0.00000 0.00005 0.00006 0.00012 0.00012 -0.00005 -0.00006 -0.00011 -0.00012 0.00002 -0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00004 0.00003 -0.00005 0.00001 -0.00006 0.00000 0.00006 -0.00001 0.00007 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00014 -0.00005 0.00001 0.00000 0.00005 0.00006 0.00001 0.00003 0.00003 -0.00002 -0.00006 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00006 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00026 0.00005 0.00002 0.00026 0.00011 0.00006 0.00001 -0.00002 -0.00006 -0.00004 0.00007 -0.00011 -0.00002 0.00002 0.00003 0.00010 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00015 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00002 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-0.00042 -0.00021 -0.00018 0.00027 0.00025 0.00027 0.00036 0.00034 0.00036 0.00047 0.00045 0.00047 0.00208 0.00199 0.00204 0.00184 0.00175 0.00181 0.00185 0.00176 0.00182 -0.00019 -0.00023 -0.00003 -0.00007 0.00024 0.00021 0.00008 0.00005 -0.00003 -0.00013 0.00013 0.00003 0.00005 0.00001 0.00010 0.00005 -0.00011 -0.00006 -0.00008 -0.00003 0.00010 0.00004 0.00021 0.00014 -0.00009 -0.00004 -0.00020 -0.00015 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00008 -0.00008 -0.00001 -0.00002 0.00007 0.00007 0.00002 0.00002 2.79699 2.64909 1.92910 2.79702 2.64910 1.92910 2.93585 2.94986 2.91239 2.09581 2.09580 2.72312 2.72310 2.72582 2.66137 2.66137 2.09019 2.08622 2.09017 2.71147 2.71147 2.08586 2.08588 2.08872 2.69253 2.07267 2.69253 2.07267 2.64464 2.07032 2.64463 2.07032 2.07162 2.07162 2.11389 2.02357 2.05724 2.11388 2.02354 2.05726 1.86890 1.91139 1.92450 1.91134 1.92466 1.92229 2.00222 1.88125 1.88127 1.92303 1.92304 1.84588 2.08873 2.09663 2.09659 2.05762 2.13535 2.08960 2.05756 2.13537 2.08964 1.93474 1.91793 1.93488 1.89214 1.89084 1.89216 2.07218 2.07219 2.13856 1.93855 1.93842 1.93162 1.86750 1.89281 1.89287 2.09133 2.09632 2.09553 2.09132 2.09632 2.09554 2.09689 2.07978 2.10644 2.09691 2.07978 2.10642 2.11960 2.07246 2.09112 2.11959 2.07246 2.09113 0.73890 2.80989 -1.35536 -2.85162 -0.78063 1.33730 -0.40564 2.77371 -3.08998 0.08937 -0.73907 -2.81010 1.35509 2.85149 0.78047 -1.33754 0.40594 -2.77335 3.09023 -0.08906 -1.02292 3.11123 1.12615 1.02156 -1.12747 -3.11254 3.14100 0.99196 -0.99311 -1.06156 1.02964 3.12094 -3.12183 -1.03064 1.06067 1.04988 3.14107 -1.05081 -1.04006 1.03611 3.13961 1.08640 -3.12062 -1.01712 3.11662 -1.09040 1.01310 -0.01270 3.09216 -3.10103 0.00383 0.01256 -3.09236 3.10089 -0.00403 -0.01484 3.10313 -3.10293 0.01505 3.10652 -0.03621 0.00336 -3.13938 -3.10651 0.03622 -0.00329 3.13944 0.01893 -3.13554 -3.09810 0.03062 -0.01902 3.13544 3.09801 -0.03072 0.00077 3.13769 -3.13968 -0.00276 -0.00071 -3.13768 3.13974 0.00278 -0.01214 3.13418 -3.14065 0.00566 0.01209 -3.13418 3.14062 -0.00565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.005415 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.612129e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 3 6 19 3 7 20 4 8 10 17 18 6 7 9 11 12 21 22 23 13 14 24 25 26 15 27 16 28 15 29 16 30 31 32 1.4802 1.4018 1.0208 1.4802 1.4019 1.0208 1.5536 1.5609 1.5412 1.1091 1.1091 1.441 1.441 1.4424 1.4083 1.4083 1.1061 1.104 1.1061 1.4349 1.4349 1.1038 1.1038 1.1053 1.4249 1.0968 1.4249 1.0968 1.3995 1.0956 1.3995 1.0956 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 3 3 7 1 1 1 2 2 4 3 3 3 10 10 17 6 6 7 1 1 5 2 2 5 3 3 3 21 21 22 5 5 13 4 4 4 24 24 25 6 6 15 7 7 16 9 9 15 9 9 16 11 11 13 12 12 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 19 19 7 20 20 2 4 8 4 8 8 10 17 18 17 18 18 7 9 9 5 11 11 5 12 12 21 22 23 22 23 23 13 14 14 24 25 26 25 26 26 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 121.1299 115.9228 117.8673 121.128 115.921 117.8633 107.0822 109.5021 110.268 109.5133 110.2768 110.143 114.7172 107.7956 107.7841 110.1869 110.1752 105.7614 119.6748 120.1289 120.1261 117.8963 122.3459 119.7228 117.8932 122.3459 119.7259 110.8573 109.8886 110.8631 108.4106 108.3334 108.4108 118.73 118.7307 122.5248 111.0787 111.0559 110.675 107.0035 108.4435 108.4538 119.8279 120.1128 120.0593 119.8272 120.1126 120.0601 120.1406 119.1604 120.6948 120.1416 119.1605 120.6937 121.442 118.7395 119.8179 121.4406 118.7396 119.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 19 19 19 3 3 19 19 7 7 7 20 20 20 3 3 20 20 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 4 4 4 3 3 3 17 17 17 18 18 18 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 2 2 5 5 5 5 14 14 5 5 13 13 6 6 27 27 7 7 28 28 9 9 29 29 9 9 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 6 6 6 6 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 2 4 8 2 4 8 5 11 5 11 1 4 8 1 4 8 5 12 5 12 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 11 1 11 2 12 2 12 13 14 13 14 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 42.2909 160.9465 -77.7064 -163.4579 -44.8023 76.5448 -23.2228 158.938 -176.9932 5.1676 -42.3034 -160.9517 77.6883 163.4647 44.8163 -76.5436 23.2463 -158.9152 176.9976 -5.1639 -58.5872 178.2699 64.5319 58.5497 -64.5931 -178.3312 179.9903 56.8475 -56.8906 -60.8382 58.9797 178.8015 -178.8887 -59.0708 60.751 60.1267 179.9446 -60.2336 -59.7101 59.2507 179.7692 62.1406 -178.8985 -58.38 178.4632 -62.576 57.9425 -0.7171 177.1808 -177.6744 0.2235 0.7057 -177.1915 177.6631 -0.2341 -0.8486 177.8038 -177.7921 0.8604 177.9877 -2.0751 0.1867 -179.8761 -177.9838 2.0783 -0.1837 179.8784 1.0788 -179.6555 -177.5197 1.746 -1.0843 179.6498 177.5143 -1.7516 0.0456 179.7779 -179.8916 -0.1593 -0.0421 -179.7769 179.8958 0.1611 -0.6909 179.5796 -179.9452 0.3253 0.6888 -179.5793 179.9433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:10,8,4,15,16,13,14,11,12,9,6,7,5,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32NNCCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s3;s5;s4;s6;s7;s9;s9;s11s13;s12s14;s4;s4;s1;s2;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.465517 0.000000 1.460059 1.460043 0.000000 2.420021 2.420131 1.534121 0.000000 2.428221 2.428166 2.866494 4.053297 0.000000 1.387422 2.815155 2.481506 3.586370 1.406173 0.000000 2.815283 1.387349 2.481552 3.586313 1.406277 2.433818 0.000000 2.424793 2.424712 1.534733 2.509547 3.843405 3.429712 3.429876 0.000000 3.719578 3.719568 4.283202 5.438321 1.417380 2.446165 2.446302 5.179954 0.000000 2.901365 2.929373 2.514138 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:10,8,4,15,16,13,14,11,12,9,6,7,5,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32NNCCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s3;s5;s4;s6;s7;s9;s9;s11s13;s12s14;s4;s4;s1;s2;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380933 0.000000 1.480152 1.480163 0.000000 2.477894 2.478073 1.553613 0.000000 2.435556 2.435519 2.886916 4.297944 0.000000 1.401844 2.810297 2.510264 3.784763 1.441005 0.000000 2.810365 1.401865 2.510268 3.784928 1.440988 2.491781 0.000000 2.495599 2.495741 1.560918 2.553506 3.521398 3.220885 3.220873 0.000000 3.759978 3.759931 4.320046 5.739195 1.442394 2.498717 2.498667 4.787715 0.000000 3.019643 3.019510 2.605999 1.541156 4.684448 4.196678 4.196710 3.961543 6.047638 0.000000 2.461929 4.217961 3.789994 4.937852 2.464190 1.408322 3.776209 4.314866 2.863371 5.259803 0.000000 4.218036 2.461946 3.789944 4.938066 2.464212 3.776239 1.408320 4.314717 2.863359 5.259886 4.926797 0.000000 4.256384 4.909936 5.164051 6.550046 2.475689 2.855504 3.797839 5.573683 1.434869 6.824334 2.463557 4.297228 0.000000 4.909995 4.256352 5.164015 6.550125 2.475702 3.797891 2.855454 5.573568 1.434874 6.824395 4.297248 2.463534 2.516280 0.000000 3.751893 5.076394 4.944660 6.210141 2.831539 2.451487 4.271697 5.372765 2.456422 6.483721 1.424856 5.121239 1.399483 3.783750 0.000000 5.076483 3.751900 4.944617 6.210321 2.831580 4.271759 2.451473 5.372594 2.456436 6.483837 5.121268 1.424851 3.783754 1.399481 4.911310 0.000000 3.421040 2.737706 2.167238 1.109057 4.912926 4.630828 4.127986 2.734124 6.336108 2.187424 5.868074 5.072023 7.285980 6.974053 7.079644 6.437380 0.000000 2.736804 3.421091 2.167091 1.109063 4.912406 4.127138 4.630694 2.734301 6.335552 2.187279 5.071020 5.868073 6.973306 7.285597 6.436442 7.079506 1.768686 0.000000 1.020833 3.303119 2.134019 2.656691 3.354212 2.084486 3.830566 2.906576 4.575781 3.170421 2.649783 5.238531 4.838092 5.816932 4.063699 6.072102 3.689466 2.505949 0.000000 3.303122 1.020836 2.134011 2.656995 3.354161 3.830501 2.084466 2.906711 4.575710 3.170265 5.238461 2.649736 5.816857 4.838018 6.072010 4.063648 2.507165 3.689880 4.144805 0.000000 2.772377 3.457636 2.211180 2.809414 4.264612 3.630930 4.201259 1.106088 5.499193 4.260293 4.474034 5.371006 6.072330 6.432930 5.637929 6.370912 3.092751 2.529125 2.786042 3.897874 0.000000 2.742033 2.742922 2.197216 3.513123 3.047667 2.960573 2.961256 1.104001 4.106666 4.787964 3.947877 3.948743 4.859046 4.859331 4.787178 4.787819 3.748721 3.748314 3.281189 3.282397 1.792642 0.000000 3.457556 2.771944 2.211248 2.810366 4.263719 4.200833 3.629893 1.106080 5.498121 4.260908 5.370789 4.472595 6.432127 6.070912 6.370459 5.636363 2.530012 3.094583 3.898140 2.785648 1.793457 1.792639 0.000000 3.403671 2.710776 2.877972 2.194791 4.496634 4.336595 3.791235 4.306919 5.778821 1.103784 5.503538 4.639538 6.702425 6.359807 6.574093 5.872258 2.555123 3.110208 3.824262 2.692610 4.841990 5.010096 4.500917 0.000000 2.706701 3.397059 2.874137 2.194518 4.489325 3.785423 4.329053 4.304522 5.771243 1.103805 4.634695 5.495731 6.352882 6.694369 5.866521 6.565979 3.110186 2.557446 2.691447 3.818360 4.500117 5.006196 4.840433 1.774625 0.000000 4.020183 4.022639 3.555533 2.190846 5.788366 5.255785 5.257876 4.743562 7.152466 1.105330 6.255310 6.258811 7.910713 7.912156 7.516269 7.519224 2.525753 2.522811 4.003504 4.007860 4.908988 5.671628 4.911420 1.792223 1.792356 0.000000 2.719123 4.863844 4.145951 5.060971 3.462109 2.176315 4.664446 4.632011 3.960099 5.361967 1.096827 5.903970 3.450630 5.393978 2.190631 6.192499 6.065346 4.970168 2.473300 5.867621 4.537650 4.422176 5.730175 5.795998 4.627581 6.248708 0.000000 4.863894 2.719131 4.145861 5.061223 3.462119 4.664452 2.176312 4.631810 3.960088 5.362030 5.903954 1.096828 5.393959 3.450619 6.192463 2.190636 4.971281 6.065535 5.867661 2.473239 5.730056 4.423250 4.536172 4.630631 5.788566 6.253517 6.830754 0.000000 5.351870 5.888344 6.230563 7.629210 3.467213 3.951064 4.682075 6.583900 2.188844 7.874969 3.457812 4.943200 1.095565 2.752032 2.173506 4.142925 8.340840 8.067233 5.919727 6.748369 7.092224 5.800877 7.404413 7.699391 7.393995 8.962293 4.355545 6.022629 0.000000 5.888404 5.351837 6.230527 7.629281 3.467223 4.682132 3.951014 6.583773 2.188849 7.875043 4.943227 3.457786 2.752037 1.095564 4.142932 2.173493 8.067970 8.340414 6.748448 5.919652 7.405292 5.801079 7.090756 7.401091 7.691322 8.963597 6.022652 4.355534 2.532880 0.000000 4.632803 6.141509 5.909172 7.109125 3.927710 3.435229 5.367774 6.282003 3.450697 7.349637 2.175791 6.194469 2.164724 4.676093 1.096245 5.893519 8.023312 7.231191 4.770500 7.145302 6.422213 5.695646 7.312753 7.506626 6.643665 8.340714 2.501388 7.272791 2.503855 4.854118 0.000000 6.141598 4.632814 5.909112 7.109336 3.927750 5.367837 3.435218 6.281780 3.450717 7.349780 6.194502 2.175788 4.676104 2.164736 5.893526 1.096245 7.232202 8.023257 7.145393 4.770450 7.313074 5.696372 6.420515 6.648767 7.498477 8.344415 7.272831 2.501399 4.854120 2.503857 6.827476 0.000000 0.8657352 0.4526603 0.3436412 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7754 LenP2D= 26221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.371106203763 -651.498057347525 -0.126951143762 -651.631958655884 -0.133901308359 -650.941293464877 0.690665191007 -651.630273550126 -0.688980085249 -651.715164604130 -0.084891054004 -651.715684775352 -0.000520171223 -651.715747766645 -0.000062991293 -651.715755880647 -0.000008114002 -651.715650306587 0.000105574059 -651.715650921520 -0.000000614933 -651.715650702676 0.000000218845 -651.715651215551 -0.000000512875 -651.715651246494 -0.000000030943 -651.715651248489 -0.000000001995 -651.715651248708 -0.000000000219 -651.715651248688 0.000000000020 -651.715651249 17 6.493060687531e+02 -3.707711700299e+03 1.310123037437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56687648e+00 -4.69564615e-03 2.14850730e-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 7 7 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 -0.020377972 -0.016518558 -0.005042205 -0.020247655 0.016671545 -0.005540170 0.034924124 -0.000173943 0.014625770 0.004181416 0.000439938 -0.006403446 0.002798626 -0.000055548 0.001559988 0.005729604 0.027808287 -0.000198431 0.005379253 -0.027648941 -0.000329682 0.002797233 -0.000053331 0.011115314 -0.004505208 0.000022420 -0.000482622 0.005440586 -0.000057397 -0.015247864 0.015347852 0.008232180 0.001895906 0.015205374 -0.008433071 0.001844114 -0.014235862 0.020798402 -0.001245584 -0.014311427 -0.020690414 -0.001343658 -0.014954691 -0.003171869 -0.001605024 -0.014851851 0.003221429 -0.001561853 0.003745171 -0.005277267 0.004399705 0.004155196 0.005070967 0.004663875 0.004961923 0.000260015 0.000765811 0.005012476 -0.000340774 0.000727805 0.004884337 0.005198756 0.000507665 -0.005279759 -0.000026062 0.001579473 0.004910579 -0.005244795 0.000506718 -0.005115878 -0.004153402 0.000422647 -0.004856487 0.004215455 0.000627415 0.005037624 -0.000139130 -0.006045781 0.005142711 0.004888668 0.000539301 0.005114076 -0.004919318 0.000503309 -0.005280353 -0.003083264 -0.000345706 -0.005296279 0.003134102 -0.000340267 -0.002712325 0.005832517 -0.000258460 -0.002742414 -0.005807596 -0.000294064 0.034924124 0.009139805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.732995767312 -651.733010979035 -0.000015211723 -651.733010842980 0.000000136055 -651.733011026183 -0.000000183204 -651.733011049869 -0.000000023686 -651.733011052461 -0.000000002592 -651.733011052738 -0.000000000277 -651.733011052752 -0.000000000014 -651.733011052732 0.000000000020 -651.733011053 9 6.483116414613e+02 -3.671268547586e+03 1.292502211405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15909 0.83114 0.81006 0.78837 0.94529 0.95678 1.21641 0.10668 0.16574 0.48342 1.15909 0.83114 0.81005 0.78848 0.94515 0.95813 1.21517 0.10642 0.16752 0.48175 1.17448 0.81402 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0.75315 -0.00238 0.09771 0.24880 1.17442 0.81414 0.75508 0.51812 0.91081 0.93803 0.75323 -0.00171 0.09728 0.24857 0.51305 0.28702 0.51306 0.28713 0.49993 0.22317 0.49994 0.22320 0.51009 0.28177 0.50858 0.24054 0.51009 0.28175 0.50914 0.26399 0.50908 0.26370 0.51055 0.28091 0.51569 0.26784 0.51569 0.26785 0.51614 0.25060 0.51614 0.25060 0.51702 0.26687 0.51702 0.26687 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 N N 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 -0.462978 -0.462908 0.278531 -0.429762 -0.032393 0.353026 0.352985 -0.686835 0.485891 -0.673037 -0.464319 -0.464276 -0.496469 -0.496460 -0.207966 -0.207972 0.199927 0.199813 0.276902 0.276863 0.208134 0.250878 0.208155 0.226865 0.227222 0.208540 0.216463 0.216454 0.233255 0.233252 0.216107 0.216111 0.00000 1.55800161e+00 -4.51361364e-03 2.22298728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9600 -0.0115 0.5650 4.0002 -83.7669 -84.8299 -102.2935 0.0053 0.0268 0.0952 6.5299 5.4668 -11.9967 0.0053 0.0268 0.0952 -18.6611 -0.4500 6.8215 1.7952 -0.1116 6.0073 2.5380 -0.2136 0.0278 -0.0163 -2683.8673 -1241.0264 -507.3633 1.0530 120.4153 0.7217 -1.3371 149.8291 -3.1856 -641.1761 -590.9021 -347.0092 -0.3583 44.3217 0.1964 0 -651.7330111 4.699E-9 1.596E-5 4.8547942,4.064457,-8.9192512,0.0039715,0.0199029,0.07078 C01 [X(C14H16N2)] 1.5580016 -0.0045136 0.2222987 @ 0.000008189 0.000001239 0.000064334 0.000016285 -0.000009500 0.000057163 -0.000034977 0.000004887 -0.000061190 0.000016561 0.000004390 -0.000009410 -0.000012701 0.000003118 -0.000005837 0.000021514 -0.000002622 -0.000007149 0.000026859 0.000001625 -0.000016493 -0.000008985 -0.000003118 0.000052517 -0.000016994 0.000001541 0.000001781 0.000024384 -0.000005748 0.000001578 -0.000007928 0.000019437 0.000000396 -0.000007172 -0.000017650 0.000002003 0.000006871 0.000010726 -0.000003074 0.000006665 -0.000011188 -0.000004174 0.000009617 -0.000016554 -0.000002251 0.000006828 0.000019006 -0.000001413 0.000005778 0.000003811 0.000001387 -0.000005770 0.000000342 0.000008194 -0.000011850 0.000004967 -0.000026434 -0.000007315 -0.000001657 -0.000033528 -0.000006364 -0.000003389 -0.000005509 0.000005444 -0.000002518 -0.000011802 -0.000003889 0.000003548 -0.000005028 -0.000021844 0.000004812 0.000009367 0.000011459 -0.000004712 -0.000006662 -0.000010402 -0.000007705 0.000012554 -0.000002396 -0.000006910 0.000000435 -0.000003551 0.000007303 0.000000027 0.000001635 0.000000852 -0.000002614 0.000001128 0.000000535 -0.000002983 -0.000002867 0.000002433 -0.000002911 -0.000004214 -0.000001301 -0.000003275 196.16319999999996 AuxInfo=1/0/N:10,8,4,15,16,13,14,11,12,9,6,7,5,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32NNCCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s3;s5;s4;s6;s7;s9;s9;s11s13;s12s14;s4;s4;s1;s2;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000170728 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:10,8,4,15,16,13,14,11,12,9,6,7,5,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32NNCCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s3;s5;s4;s6;s7;s9;s9;s11s13;s12s14;s4;s4;s1;s2;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20547.inp" -scrdir="/scratch/" chk=000170728-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 000170728 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000380 0.000075 0.076910 0.025105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.7216926511 192 448 192 57 57 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 32 32 32 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 0 196.16319999999996 AuxInfo=1/0/N:10,8,4,15,16,13,14,11,12,9,6,7,5,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32NNCCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s3;s5;s4;s6;s7;s9;s9;s11s13;s12s14;s4;s4;s1;s2;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380932 0.000000 1.480152 1.480163 0.000000 2.477893 2.478074 1.553613 0.000000 2.435556 2.435519 2.886916 4.297944 0.000000 1.401844 2.810297 2.510264 3.784763 1.441006 0.000000 2.810365 1.401865 2.510267 3.784929 1.440988 2.491781 0.000000 2.495599 2.495741 1.560918 2.553506 3.521398 3.220885 3.220872 0.000000 3.759978 3.759932 4.320046 5.739195 1.442394 2.498717 2.498668 4.787714 0.000000 3.019642 3.019509 2.605998 1.541155 4.684447 4.196678 4.196710 3.961543 6.047638 0.000000 2.461930 4.217961 3.789994 4.937852 2.464191 1.408322 3.776209 4.314865 2.863370 5.259803 0.000000 4.218036 2.461946 3.789945 4.938067 2.464213 3.776239 1.408320 4.314717 2.863359 5.259886 4.926798 0.000000 4.256385 4.909936 5.164051 6.550046 2.475690 2.855504 3.797839 5.573683 1.434869 6.824334 2.463557 4.297229 0.000000 4.909995 4.256352 5.164015 6.550124 2.475702 3.797891 2.855454 5.573567 1.434874 6.824394 4.297248 2.463533 2.516280 0.000000 3.751893 5.076394 4.944659 6.210140 2.831539 2.451487 4.271697 5.372764 2.456422 6.483721 1.424856 5.121239 1.399482 3.783750 0.000000 5.076482 3.751900 4.944617 6.210321 2.831579 4.271759 2.451473 5.372594 2.456436 6.483837 5.121267 1.424850 3.783754 1.399480 4.911309 0.000000 3.421039 2.737705 2.167238 1.109057 4.912925 4.630827 4.127986 2.734124 6.336107 2.187423 5.868073 5.072023 7.285980 6.974052 7.079644 6.437379 0.000000 2.736804 3.421090 2.167091 1.109063 4.912406 4.127137 4.630694 2.734301 6.335551 2.187279 5.071020 5.868074 6.973306 7.285597 6.436442 7.079506 1.768686 0.000000 1.020833 3.303119 2.134019 2.656691 3.354212 2.084486 3.830566 2.906575 4.575781 3.170421 2.649783 5.238532 4.838092 5.816932 4.063699 6.072102 3.689466 2.505950 0.000000 3.303122 1.020836 2.134011 2.656995 3.354161 3.830501 2.084466 2.906711 4.575711 3.170265 5.238461 2.649737 5.816858 4.838018 6.072010 4.063648 2.507165 3.689880 4.144805 0.000000 2.772377 3.457636 2.211181 2.809414 4.264612 3.630930 4.201259 1.106088 5.499192 4.260293 4.474034 5.371006 6.072330 6.432929 5.637928 6.370912 3.092751 2.529125 2.786042 3.897874 0.000000 2.742032 2.742922 2.197216 3.513123 3.047667 2.960572 2.961255 1.104001 4.106665 4.787963 3.947876 3.948743 4.859046 4.859331 4.787177 4.787818 3.748721 3.748314 3.281188 3.282397 1.792642 0.000000 3.457556 2.771944 2.211248 2.810367 4.263719 4.200833 3.629893 1.106081 5.498121 4.260907 5.370789 4.472595 6.432127 6.070912 6.370459 5.636363 2.530011 3.094582 3.898140 2.785648 1.793457 1.792639 0.000000 3.403671 2.710776 2.877972 2.194791 4.496634 4.336595 3.791235 4.306919 5.778821 1.103784 5.503539 4.639539 6.702425 6.359807 6.574093 5.872258 2.555123 3.110208 3.824262 2.692610 4.841990 5.010096 4.500917 0.000000 2.706700 3.397058 2.874136 2.194518 4.489324 3.785422 4.329053 4.304522 5.771242 1.103805 4.634694 5.495731 6.352881 6.694369 5.866520 6.565979 3.110186 2.557447 2.691447 3.818360 4.500117 5.006196 4.840433 1.774625 0.000000 4.020182 4.022638 3.555532 2.190845 5.788365 5.255784 5.257875 4.743562 7.152466 1.105329 6.255309 6.258811 7.910712 7.912155 7.516269 7.519223 2.525753 2.522810 4.003504 4.007860 4.908988 5.671628 4.911419 1.792222 1.792356 0.000000 2.719124 4.863844 4.145952 5.060971 3.462110 2.176315 4.664446 4.632011 3.960099 5.361966 1.096827 5.903971 3.450629 5.393978 2.190631 6.192499 6.065345 4.970169 2.473300 5.867621 4.537649 4.422175 5.730175 5.795998 4.627580 6.248708 0.000000 4.863893 2.719132 4.145861 5.061224 3.462119 4.664452 2.176312 4.631810 3.960088 5.362030 5.903954 1.096827 5.393959 3.450618 6.192463 2.190636 4.971281 6.065535 5.867661 2.473240 5.730056 4.423250 4.536172 4.630632 5.788566 6.253516 6.830754 0.000000 5.351871 5.888345 6.230564 7.629211 3.467213 3.951065 4.682075 6.583899 2.188844 7.874969 3.457813 4.943200 1.095565 2.752033 2.173506 4.142925 8.340840 8.067233 5.919727 6.748369 7.092224 5.800877 7.404414 7.699392 7.393995 8.962292 4.355545 6.022629 0.000000 5.888404 5.351837 6.230527 7.629281 3.467223 4.682132 3.951014 6.583773 2.188849 7.875043 4.943227 3.457786 2.752037 1.095565 4.142932 2.173493 8.067969 8.340414 6.748448 5.919652 7.405292 5.801079 7.090756 7.401092 7.691322 8.963596 6.022652 4.355534 2.532880 0.000000 4.632804 6.141509 5.909172 7.109125 3.927711 3.435229 5.367774 6.282003 3.450697 7.349638 2.175792 6.194469 2.164723 4.676092 1.096245 5.893518 8.023312 7.231191 4.770500 7.145302 6.422213 5.695645 7.312753 7.506627 6.643665 8.340714 2.501388 7.272791 2.503854 4.854118 0.000000 6.141599 4.632815 5.909113 7.109337 3.927751 5.367838 3.435219 6.281780 3.450717 7.349781 6.194503 2.175788 4.676104 2.164736 5.893526 1.096246 7.232202 8.023258 7.145394 4.770451 7.313074 5.696372 6.420516 6.648768 7.498477 8.344415 7.272831 2.501399 4.854120 2.503857 6.827476 0.000000 C14H16N2 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 0 196.16319999999996 AuxInfo=1/0/N:10,8,4,15,16,13,14,11,12,9,6,7,5,3,1,2/E:(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32NNCCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s3;s5;s4;s6;s7;s9;s9;s11s13;s12s14;s4;s4;s1;s2;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8657352 0.4526603 0.3436412 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= 8256 NPrTT= 42000 LenC2= 7754 LenP2D= 26221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.424822707827 -651.538715671548 -0.113892963721 -651.659197793190 -0.120482121642 -651.020856797489 0.638340995700 -651.652227042194 -0.631370244704 -651.732418540484 -0.080191498290 -651.732816292734 -0.000397752250 -651.732860659256 -0.000044366523 -651.732871009202 -0.000010349945 -651.732999726204 -0.000128717003 -651.733000314364 -0.000000588159 -651.733000181237 0.000000133126 -651.733000721601 -0.000000540363 -651.733000758459 -0.000000036859 -651.733000760165 -0.000000001706 -651.733000760352 -0.000000000187 -651.733000760343 0.000000000009 -651.733000760 17 6.483116984240e+02 -3.671268587538e+03 1.292502195702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256506. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 5.99D+02 1.90D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 1.82D+02 2.84D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 7.88D-01 1.21D-01. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 3.00D-04 1.92D-03. 61 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 5.71D-08 2.37D-05. 6 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 3.58D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 1.62D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.889 0.001 195.769 5.134 0.002 94.484 442.490 0.000 428.590 8.531 0.004 140.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2121.100S Wed Sep 6 02:25:30 2017 -14.00970 -14.00969 -9.98863 -9.93938 -9.93936 -9.91016 -9.90019 -9.89826 -9.89213 -9.89212 -9.88998 -9.88675 -9.88674 -9.88535 -9.88007 -9.88006 -0.89119 -0.82285 -0.77685 -0.72200 -0.72054 -0.67260 -0.66072 -0.64925 -0.62725 -0.58360 -0.56722 -0.55693 -0.53563 -0.50809 -0.48620 -0.46469 -0.44727 -0.42055 -0.41896 -0.40793 -0.39881 -0.39135 -0.38244 -0.37674 -0.35923 -0.35893 -0.34337 -0.34110 -0.33726 -0.32067 -0.31704 -0.30719 -0.30545 -0.29777 -0.28973 -0.28104 -0.26514 -0.23827 -0.20698 -0.17289 -0.14594 -0.04044 -0.02625 0.02144 0.04338 0.06497 0.08152 0.08945 0.09787 0.10566 0.11600 0.12638 0.12779 0.13218 0.14170 0.14426 0.15241 0.15706 0.16109 0.16272 0.16599 0.16982 0.17756 0.17926 0.19086 0.19871 0.20354 0.20763 0.21816 0.22396 0.24075 0.24848 0.25634 0.25815 0.26983 0.27327 0.27788 0.29348 0.29914 0.30448 0.30462 0.32455 0.34069 0.34346 0.34472 0.36309 0.36389 0.36825 0.37662 0.38185 0.39070 0.39350 0.39637 0.39687 0.40298 0.40740 0.40951 0.42054 0.42685 0.43537 0.44299 0.44986 0.45872 0.47550 0.47764 0.48444 0.49664 0.52505 0.52633 0.56304 0.58300 0.59702 0.59946 0.61071 0.63089 0.63561 0.65981 0.66499 0.69247 0.70519 0.71538 0.73799 0.74410 0.78012 0.80680 0.83045 0.85915 0.87829 0.89851 0.93097 0.93180 0.94722 0.96873 0.97330 0.98029 1.00419 1.01237 1.02655 1.04563 1.06320 1.08372 1.11200 1.11355 1.11860 1.14182 1.15183 1.16174 1.17368 1.19379 1.21082 1.23982 1.24621 1.25456 1.27779 1.28475 1.35569 1.44274 1.46390 1.55768 1.59028 22.28623 22.50985 22.51350 22.58317 22.60994 22.61282 22.62998 22.64111 22.65675 22.67717 22.70838 22.74456 22.78138 22.81528 31.55427 31.57926 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 N N 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 -0.463205 -0.463136 0.278970 -0.429669 -0.032523 0.353223 0.353228 -0.687103 0.485695 -0.672907 -0.464402 -0.464388 -0.496418 -0.496412 -0.207961 -0.207965 0.199903 0.199791 0.276931 0.276890 0.208166 0.250872 0.208186 0.226835 0.227191 0.208494 0.216490 0.216483 0.233258 0.233257 0.216112 0.216115 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 N N C C C C C C C C C C C C C C -0.186274 -0.186245 0.278970 -0.029974 -0.032523 0.353223 0.353228 -0.019879 0.485695 -0.010388 -0.247912 -0.247905 -0.263160 -0.263155 0.008150 0.008149 0.00000 1.52047929e+00 2.89798054e-06 4.04719664e-01 2.18888725e+02 8.22204934e-04 1.95769230e+02 5.13376485e+00 1.74799093e-03 9.44835234e+01 -12.0183 -8.4554 -0.0009 0.0004 0.0005 5.4510 65.5840 69.5863 115.7409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.5257 69.5133 115.7399 161.6314 163.0428 196.3123 236.9485 246.0950 246.1904 250.4959 336.1438 375.2480 402.7753 409.7907 422.1226 449.6515 461.6731 469.0255 487.6048 507.5311 543.5164 575.4788 585.6826 635.8198 639.1167 680.8115 750.0569 755.8932 776.1515 781.8333 818.7436 830.1268 840.6683 843.4775 876.7271 900.8223 956.0420 965.7189 967.0864 980.9217 1032.9357 1037.5239 1037.6148 1074.0079 1086.8690 1118.9184 1129.6283 1178.5750 1185.5943 1197.6128 1203.6071 1224.0069 1274.5222 1291.0985 1295.8167 1333.4115 1365.4330 1374.4965 1391.2861 1405.6155 1417.5447 1437.4605 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