Gaussian 09 GINC-KIMIK2031 CBGUSER 000211595 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:9,10,7,8,16,15,6,5,13,14,11,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s2s13;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5889.inp" -scrdir="/scratch/" chk=000211595.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211595 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 16 16 14 14 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 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 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 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 12 14 5 7 8 6 11 25 6 17 18 19 20 9 21 22 10 23 24 26 27 28 29 30 31 12 13 15 14 32 16 16 33 34 1.2113 1.2151 1.4955 1.5 1.5025 1.4785 1.3711 1.0222 1.5472 1.111 1.1112 1.1145 1.1148 1.5291 1.1145 1.1113 1.5289 1.1132 1.1117 1.0952 1.0987 1.0952 1.0959 1.0987 1.0952 1.5349 1.3625 1.4822 1.4536 1.0887 1.514 1.3338 1.0936 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 11 3 3 3 6 6 17 4 4 4 5 5 19 3 3 3 9 9 21 3 3 3 10 10 23 7 7 7 26 26 27 8 8 8 29 29 30 4 4 12 1 1 11 11 11 14 2 2 13 12 12 16 14 14 15 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 11 25 25 6 17 18 17 18 18 5 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 11 15 15 14 32 32 13 16 16 16 33 33 15 34 34 112.0974 111.0816 111.5926 123.1872 117.2342 118.7205 106.3694 113.7727 110.8007 110.4209 109.6051 105.8814 111.3257 108.6787 110.2192 109.9516 110.4669 106.0466 110.1814 107.821 112.8245 108.9997 110.3063 106.5502 109.8141 108.5471 112.739 108.9956 110.2109 106.4075 112.2472 110.8358 110.9422 107.082 107.765 107.7641 112.1045 110.9736 110.9674 106.8591 107.8474 107.8847 113.9529 126.0736 119.9609 120.1896 123.4865 116.322 122.9617 122.1095 114.926 124.2775 119.1768 116.5457 121.9155 114.8109 123.2728 122.1108 114.7058 123.1833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 25 25 25 6 6 25 25 3 3 3 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 13 13 4 4 12 12 1 1 11 11 11 11 32 32 2 2 13 13 12 12 33 33 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 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 17 18 6 17 18 9 21 22 9 21 22 10 23 24 10 23 24 5 19 20 5 19 20 12 13 12 13 4 19 20 4 19 20 4 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 15 1 15 14 32 14 32 16 33 16 33 2 16 2 16 15 34 15 34 14 34 14 34 -141.5219 96.6915 -22.465 92.8738 -28.9128 -148.0693 72.2339 -168.9173 -51.5349 -162.442 -43.5932 73.7892 -158.8324 -39.7663 77.8576 75.2822 -165.6518 -48.0279 79.8867 -158.8711 -43.0564 -89.3545 31.8877 147.7023 -176.2633 5.0398 -7.1732 174.1299 178.5945 58.0986 -58.6045 -57.5104 -178.0062 65.2907 58.7583 -61.7376 -178.4407 -68.8939 50.7923 170.4744 172.9803 -67.3335 52.3486 56.3235 176.0097 -64.3082 -68.7811 50.6205 170.562 172.4287 -68.1697 51.7718 56.001 175.4027 -64.6559 6.4104 -174.0717 -174.8052 4.7127 176.4931 -2.8624 -2.1324 178.5121 175.7586 -3.929 -3.7418 176.5706 178.5211 -1.4685 -2.0809 177.9295 -177.4485 2.4946 2.5417 -177.5152 0.2086 -179.7296 179.8694 -0.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7827 LenP2D= 25476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.11D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00236 0.00258 0.00403 0.00419 0.00506 0.00586 0.00766 0.01007 0.01214 0.01502 0.01640 0.01812 0.02014 0.02080 0.02110 0.02169 0.03993 0.04087 0.04171 0.04262 0.04311 0.04426 0.05368 0.05394 0.05403 0.05476 0.05488 0.05535 0.05607 0.05634 0.08985 0.09399 0.09414 0.09513 0.12481 0.12863 0.12905 0.13047 0.14910 0.15708 0.15873 0.16000 0.16001 0.16005 0.16018 0.16026 0.16069 0.16339 0.19326 0.19992 0.20861 0.22011 0.22091 0.22223 0.22469 0.23291 0.23792 0.24641 0.25024 0.25140 0.25913 0.27522 0.28570 0.29461 0.29610 0.30220 0.31443 0.32094 0.32150 0.32235 0.32325 0.32414 0.32452 0.32497 0.32684 0.33225 0.33431 0.33782 0.33835 0.34168 0.34216 0.34269 0.34329 0.34441 0.34574 0.34755 0.35083 0.35507 0.37630 0.43891 0.50645 0.50919 0.58731 0.77084 0.98014 RFO step: Lambda=-5.18022098D-08. 1 2 0.00119413 0.00000063 0.00000032 0.00000013 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 2.40903 2.42838 2.78849 2.80854 2.81169 2.76586 2.58865 1.94224 2.94831 2.10628 2.08786 2.08448 2.09064 2.91130 2.08790 2.11397 2.91112 2.09160 2.11366 2.08955 2.08600 2.08985 2.08795 2.08600 2.08962 2.86785 2.63253 2.78606 2.74405 2.06764 2.83860 2.58344 2.06965 2.07186 1.99897 1.97929 1.99269 2.18360 2.09914 1.99922 1.93004 1.96192 1.91383 1.90299 1.89142 1.86121 1.97525 1.90472 1.90913 1.89416 1.90864 1.86891 1.97023 1.87782 1.94440 1.89350 1.91623 1.85706 1.97624 1.88024 1.94013 1.89349 1.91647 1.85213 1.95345 1.92268 1.92732 1.88516 1.87563 1.89789 1.95358 1.92441 1.92518 1.88368 1.87701 1.89830 1.97004 2.21153 2.10150 2.08828 2.13827 2.05664 2.11365 2.13458 2.03496 2.14886 2.07277 2.06155 2.10410 2.03164 2.14745 2.12888 2.01829 2.13602 -2.41644 1.73538 -0.33172 1.53717 -0.59420 -2.66130 1.28037 -2.91425 -0.88511 -2.67951 -0.59094 1.43820 -2.64330 -0.54944 1.47286 1.30732 -2.88201 -0.85971 1.42758 -2.74456 -0.70516 -1.65783 0.45322 2.49262 -3.11502 0.04282 -0.02677 3.13107 -3.05785 1.10833 -0.92484 -0.89227 -3.00928 1.24074 1.12716 -0.98985 -3.02302 -1.06851 1.02919 3.12588 3.13516 -1.05033 1.04636 1.11236 -3.07312 -0.97644 -1.07807 1.01901 3.11594 3.11884 -1.06726 1.02966 1.10181 -3.08430 -0.98737 0.02501 -3.11552 -3.13169 0.01097 3.11269 -0.03098 -0.01154 3.12797 3.13932 -0.00200 -0.00336 3.13849 -3.14056 0.00463 0.00300 -3.13500 -3.13501 0.00418 0.00315 -3.14085 -0.00344 3.14072 3.13787 -0.00115 0.00006 0.00006 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00006 -0.00004 -0.00002 -0.00005 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00004 -0.00003 0.00000 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00004 -0.00006 0.00003 0.00002 -0.00006 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00011 0.00014 0.00014 0.00013 0.00016 0.00016 0.00064 0.00063 0.00062 0.00064 0.00064 0.00062 0.00002 0.00004 0.00004 0.00029 0.00032 0.00031 0.00015 0.00011 -0.00011 -0.00015 0.00033 0.00031 0.00029 0.00036 0.00034 0.00032 0.00037 0.00035 0.00034 0.00000 0.00004 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00036 0.00035 0.00038 0.00036 0.00035 0.00038 0.00039 0.00038 0.00041 -0.00003 0.00011 0.00000 0.00014 -0.00002 -0.00004 -0.00006 -0.00008 0.00005 0.00007 -0.00010 -0.00008 0.00014 -0.00006 0.00016 -0.00004 -0.00009 -0.00013 0.00010 0.00007 -0.00002 0.00002 -0.00004 0.00000 0.00010 0.00008 0.00003 0.00011 0.00011 0.00002 0.00002 0.00000 0.00004 0.00003 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00009 0.00002 -0.00009 -0.00008 -0.00004 -0.00009 0.00000 -0.00002 -0.00002 -0.00004 0.00009 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00016 -0.00004 -0.00008 -0.00007 0.00001 -0.00005 0.00000 0.00009 0.00007 -0.00001 -0.00011 0.00002 0.00011 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 0.00008 0.00003 -0.00006 0.00003 -0.00005 0.00004 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00006 0.00003 -0.00007 0.00003 -0.00003 0.00000 0.00005 -0.00005 -0.00009 0.00002 0.00008 -0.00003 0.00000 0.00003 -0.00002 -0.00005 0.00007 -0.00003 0.00005 -0.00002 -0.00004 0.00003 0.00000 -0.00105 -0.00107 -0.00116 -0.00113 -0.00115 -0.00124 -0.00102 -0.00099 -0.00097 -0.00091 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0.00010 0.00000 -0.00011 0.00001 0.00013 -0.00003 -0.00002 -0.00006 -0.00003 -0.00004 0.00009 0.00005 -0.00007 0.00004 -0.00007 0.00006 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00006 0.00008 0.00003 -0.00007 0.00003 -0.00001 0.00003 0.00003 -0.00005 -0.00010 0.00000 0.00011 -0.00005 -0.00001 0.00006 -0.00003 -0.00006 0.00009 -0.00006 0.00009 -0.00003 -0.00004 0.00006 -0.00003 -0.00109 -0.00111 -0.00121 -0.00116 -0.00119 -0.00128 -0.00091 -0.00085 -0.00083 -0.00078 -0.00071 -0.00069 0.00116 0.00111 0.00110 0.00111 0.00106 0.00105 0.00008 0.00017 0.00008 0.00121 0.00130 0.00122 0.00040 0.00037 -0.00068 -0.00070 -0.00032 -0.00036 -0.00028 -0.00013 -0.00017 -0.00010 -0.00017 -0.00022 -0.00014 -0.00006 -0.00003 -0.00006 -0.00021 -0.00018 -0.00021 -0.00013 -0.00010 -0.00013 0.00066 0.00059 0.00064 0.00062 0.00054 0.00060 0.00073 0.00065 0.00070 0.00044 0.00021 0.00046 0.00023 -0.00017 -0.00021 -0.00020 -0.00024 -0.00031 -0.00033 -0.00007 -0.00010 0.00017 0.00001 0.00021 0.00005 0.00001 -0.00004 0.00016 0.00011 -0.00012 -0.00007 -0.00009 -0.00004 2.40919 2.42850 2.78845 2.80861 2.81178 2.76583 2.58868 1.94227 2.94836 2.10633 2.08788 2.08452 2.09063 2.91129 2.08792 2.11394 2.91113 2.09162 2.11363 2.08951 2.08597 2.08984 2.08792 2.08597 2.08960 2.86772 2.63255 2.78593 2.74395 2.06759 2.83847 2.58346 2.06962 2.07183 1.99892 1.97942 1.99269 2.18360 2.09916 1.99914 1.93007 1.96211 1.91373 1.90289 1.89135 1.86124 1.97517 1.90474 1.90920 1.89426 1.90864 1.86880 1.97024 1.87795 1.94437 1.89348 1.91617 1.85703 1.97620 1.88033 1.94017 1.89342 1.91651 1.85206 1.95351 1.92268 1.92728 1.88515 1.87562 1.89789 1.95352 1.92448 1.92521 1.88361 1.87704 1.89828 1.97007 2.21156 2.10144 2.08817 2.13827 2.05675 2.11360 2.13456 2.03502 2.14884 2.07271 2.06164 2.10404 2.03173 2.14742 2.12884 2.01835 2.13599 -2.41752 1.73426 -0.33293 1.53601 -0.59539 -2.66258 1.27945 -2.91509 -0.88593 -2.68029 -0.59165 1.43751 -2.64214 -0.54833 1.47396 1.30843 -2.88095 -0.85866 1.42766 -2.74440 -0.70508 -1.65662 0.45452 2.49384 -3.11462 0.04319 -0.02744 3.13037 -3.05816 1.10797 -0.92512 -0.89239 -3.00945 1.24065 1.12698 -0.99007 -3.02316 -1.06857 1.02916 3.12582 3.13495 -1.05050 1.04615 1.11224 -3.07322 -0.97656 -1.07741 1.01960 3.11658 3.11946 -1.06672 1.03026 1.10253 -3.08365 -0.98667 0.02544 -3.11532 -3.13123 0.01120 3.11253 -0.03118 -0.01174 3.12773 3.13902 -0.00234 -0.00344 3.13840 -3.14039 0.00464 0.00321 -3.13495 -3.13500 0.00414 0.00331 -3.14074 -0.00356 3.14065 3.13778 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.004618 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.455446e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 12 14 5 7 8 6 11 25 6 17 18 19 20 9 21 22 10 23 24 26 27 28 29 30 31 12 13 15 14 32 16 16 33 34 1.2748 1.285 1.4756 1.4862 1.4879 1.4636 1.3699 1.0278 1.5602 1.1146 1.1048 1.1031 1.1063 1.5406 1.1049 1.1187 1.5405 1.1068 1.1185 1.1057 1.1039 1.1059 1.1049 1.1039 1.1058 1.5176 1.3931 1.4743 1.4521 1.0941 1.5021 1.3671 1.0952 1.0964 -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 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 5 5 7 6 6 11 3 3 3 6 6 17 4 4 4 5 5 19 3 3 3 9 9 21 3 3 3 10 10 23 7 7 7 26 26 27 8 8 8 29 29 30 4 4 12 1 1 11 11 11 14 2 2 13 12 12 16 14 14 15 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 11 25 25 6 17 18 17 18 18 5 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 11 15 15 14 32 32 13 16 16 16 33 33 15 34 34 114.5327 113.4052 114.1725 125.1111 120.2716 114.5471 110.5829 112.41 109.6542 109.0333 108.3702 106.6392 113.1734 109.1324 109.3852 108.5272 109.3571 107.0809 112.8858 107.5914 111.4058 108.4894 109.7917 106.4019 113.23 107.7295 111.161 108.4891 109.8055 106.1194 111.9243 110.1616 110.4274 108.0118 107.4656 108.7414 111.932 110.2604 110.3046 107.9266 107.5445 108.7644 112.8752 126.7115 120.4068 119.6494 122.5137 117.8368 121.1031 122.3022 116.5945 123.1208 118.7609 118.118 120.5561 116.4042 123.0396 121.9757 115.6392 122.3849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 25 25 25 6 6 25 25 3 3 3 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 13 13 4 4 12 12 1 1 11 11 11 11 32 32 2 2 13 13 12 12 33 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 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 17 18 6 17 18 9 21 22 9 21 22 10 23 24 10 23 24 5 19 20 5 19 20 12 13 12 13 4 19 20 4 19 20 4 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 15 1 15 14 32 14 32 16 33 16 33 2 16 2 16 15 34 15 34 14 34 14 -138.4517 99.4298 -19.0062 88.0735 -34.0451 -152.4811 73.3597 -166.974 -50.7129 -153.5245 -33.8582 82.4029 -151.4499 -31.4806 84.3885 74.9038 -165.1269 -49.2578 81.7943 -157.2519 -40.4025 -94.9865 25.9673 142.8167 -178.4772 2.4536 -1.5336 179.3973 -175.2018 63.5026 -52.9893 -51.1232 -172.4188 71.0893 64.5812 -56.7144 -173.2063 -61.2211 58.9681 179.0995 179.6316 -60.1792 59.9522 63.7338 -176.077 -55.9456 -61.7687 58.3851 178.5301 178.6966 -61.1496 58.9954 63.1288 -176.7173 -56.5724 1.4328 -178.5063 -179.4324 0.6285 178.3442 -1.7748 -0.6614 179.2196 179.8701 -0.1148 -0.1927 179.8225 -179.9406 0.2655 0.1719 -179.6221 -179.6228 0.2393 0.1804 -179.9575 -0.1971 179.9501 179.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:9,10,7,8,16,15,6,5,13,14,11,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s2s13;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343943 0.000000 6.317447 6.409852 0.000000 2.711547 4.793908 3.766856 0.000000 4.890068 5.519570 1.495509 2.498768 0.000000 4.182171 5.228636 2.436126 1.478527 1.547230 0.000000 7.207018 7.646427 1.499984 4.871444 2.484800 3.687113 0.000000 7.070182 5.927940 1.502494 4.521888 2.471945 3.238624 2.483183 0.000000 7.154013 8.579564 2.484101 5.004785 3.078138 3.963423 1.529122 3.807070 0.000000 8.352003 7.076108 2.480409 5.697531 3.782393 4.289373 3.100633 1.528916 4.273918 0.000000 2.386010 3.591626 4.573799 1.371121 3.256828 2.507058 5.741292 4.990375 6.109637 6.267638 0.000000 1.211307 4.135250 5.960144 2.438174 4.550907 3.850016 6.996124 6.477881 7.194945 7.784348 1.534895 0.000000 3.595663 2.361963 4.620316 2.436458 3.512680 2.987561 5.892563 4.610307 6.569977 5.873272 1.362483 2.510191 0.000000 4.131520 1.215104 5.950375 3.765555 4.869122 4.440985 7.184205 5.751982 7.943312 6.994612 2.474735 2.922345 1.453577 0.000000 2.376013 3.566999 7.056104 3.768626 5.681993 5.064348 8.138649 7.341701 8.495450 8.664273 2.563288 1.482216 2.878226 2.493667 0.000000 3.569161 2.358492 7.058931 4.241155 5.806445 5.285890 8.219691 7.066969 8.801125 8.358673 2.879448 2.463030 2.524332 1.514027 1.333848 0.000000 4.835119 4.719973 2.193245 2.748450 1.110975 2.197204 3.095596 2.583208 3.951318 4.082356 3.022433 4.299723 2.976138 4.168330 5.216076 5.171425 0.000000 4.743273 6.241896 2.156754 2.745510 1.111200 2.186881 2.523159 3.379934 2.676500 4.618165 3.625991 4.649818 4.167302 5.479389 5.883208 6.205339 1.773323 0.000000 4.635540 6.269754 2.661861 2.117475 2.193839 1.114527 3.723222 3.707427 3.629393 4.465811 3.373268 4.536918 4.013574 5.456178 5.854841 6.208531 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AuxInfo=1/0/N:9,10,7,8,16,15,6,5,13,14,11,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s2s13;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.470270 0.000000 6.364311 6.501796 0.000000 2.685327 4.870984 3.804174 0.000000 4.950866 5.693945 1.475603 2.524592 0.000000 4.136933 5.351225 2.496057 1.463629 1.560178 0.000000 7.305821 7.790496 1.486217 4.926737 2.491470 3.727346 0.000000 7.080835 5.978050 1.487884 4.511517 2.476988 3.271489 2.496727 0.000000 7.385192 8.816036 2.522527 5.176498 3.163018 4.059978 1.540594 3.816692 0.000000 8.316970 7.015860 2.528840 5.663894 3.794310 4.301059 3.186636 1.540497 4.294847 0.000000 2.417094 3.661665 4.609067 1.369855 3.326422 2.514970 5.816484 4.977022 6.304244 6.202644 0.000000 1.274806 4.195634 5.981769 2.407456 4.601244 3.818994 7.070152 6.453426 7.407000 7.708782 1.517599 0.000000 3.670754 2.408129 4.657974 2.469552 3.616498 3.045910 5.973664 4.594397 6.755812 5.780116 1.393075 2.526626 0.000000 4.186318 1.285043 5.998081 3.775622 4.980867 4.495450 7.281402 5.764797 8.141291 6.920812 2.477736 2.912083 1.452090 0.000000 2.412298 3.649263 7.084401 3.752594 5.747092 5.064671 8.215396 7.336383 8.703965 8.600280 2.562474 1.474318 2.912953 2.510035 0.000000 3.636066 2.401095 7.088566 4.242734 5.890537 5.314586 8.300100 7.059686 9.005304 8.277804 2.882690 2.468175 2.533951 1.502124 1.367095 0.000000 4.870442 4.909858 2.161887 2.718295 1.114597 2.193330 3.112028 2.608147 4.047815 4.112241 3.055866 4.313612 3.070511 4.281665 5.252516 5.236462 0.000000 4.868734 6.467326 2.120090 2.805474 1.104847 2.177463 2.514611 3.378178 2.775716 4.633455 3.750712 4.769709 4.321370 5.641126 6.006142 6.347987 1.779959 0.000000 4.536550 6.377822 2.759559 2.101722 2.178205 1.103057 3.769375 3.771784 3.704171 4.534809 3.365073 4.479701 4.057951 5.493031 5.827753 6.217836 3.092036 2.468225 0.000000 4.705931 4.885684 2.691280 2.107382 2.191418 1.106318 4.120138 2.974178 4.663449 3.812965 2.724236 4.163060 2.808555 4.210415 5.221271 5.234414 2.594719 3.088429 1.776949 0.000000 8.310075 8.321348 2.102886 5.839107 3.403638 4.543033 1.104869 2.545473 2.161890 2.739396 6.674380 8.002482 6.677307 7.947542 9.097972 9.074206 3.930558 3.591498 4.564106 4.730731 0.000000 7.338124 7.762973 2.161905 5.177970 2.720689 4.193815 1.118664 2.970241 2.189050 3.911467 5.930291 7.088247 6.064427 7.270116 8.153397 8.226886 3.015413 2.544575 4.416218 4.682072 1.780494 0.000000 6.492376 4.962020 2.107574 3.983996 2.514677 2.908561 3.411030 1.106828 4.616439 2.163247 4.231042 5.735294 3.667348 4.788303 6.510806 6.137781 2.429045 3.584105 3.614642 2.347792 3.619867 3.816684 0.000000 7.536487 6.057776 2.160178 5.128378 2.963973 4.051654 2.707682 1.118502 4.214662 2.189021 5.438930 6.854497 4.945119 5.962379 7.622458 7.259764 2.758485 3.724500 4.662597 3.861310 2.658657 2.781752 1.778636 0.000000 2.184769 5.681766 4.429386 1.027787 3.131144 2.171449 5.364416 5.337200 5.346741 6.464342 2.025503 2.431521 3.335267 4.500039 3.900693 4.679013 3.446779 3.068590 2.387789 2.978354 6.347730 5.591359 4.920038 5.951119 0.000000 6.546769 8.587796 2.825389 4.573066 2.917325 3.689664 2.206401 4.278700 1.105742 5.002787 5.756900 6.704387 6.403214 7.783124 8.049789 8.491697 3.826121 2.217817 3.291724 4.505580 3.099599 2.577566 4.891335 4.699480 4.573963 0.000000 7.662999 9.094408 2.780451 5.349421 3.578482 4.120241 2.182713 3.974605 1.103864 4.126733 6.547952 7.696825 6.999465 8.427346 9.029918 9.329744 4.582587 3.392930 3.548433 4.584605 2.500258 3.106008 4.727475 4.592548 5.522844 1.787742 0.000000 8.279805 9.764507 3.472645 6.194096 4.139189 5.137468 2.187629 4.634067 1.105899 5.010742 7.302726 8.351679 7.754781 9.110463 9.638523 9.955122 4.917096 3.642456 4.786332 5.755701 2.503805 2.504980 5.530392 4.856871 6.307027 1.783174 1.796101 0.000000 9.032749 8.013856 2.836533 6.379786 4.271090 4.974127 2.948595 2.205768 3.967105 1.104897 7.034106 8.513701 6.713183 7.887441 9.471567 9.212161 4.675791 4.919741 5.072276 4.661522 2.166741 3.686731 3.100453 2.573303 7.093887 4.855443 3.796988 4.480538 0.000000 8.141151 7.171337 2.784866 5.466983 3.943695 4.069752 3.605701 2.183887 4.401152 1.103862 6.104936 7.596938 5.789618 6.992091 8.553409 8.305630 4.450789 4.788878 4.115350 3.484473 3.291550 4.508031 2.509019 3.107046 6.221886 5.040216 3.983156 5.216025 1.786092 0.000000 8.926333 6.907708 3.476398 6.332242 4.605756 5.063816 4.159106 2.185891 5.362124 1.105781 6.678629 8.193335 6.040145 7.015332 8.936245 8.450676 4.719594 5.520930 5.420290 4.423424 3.646510 4.740416 2.496497 2.507036 7.210790 6.066628 5.225404 6.032857 1.783297 1.796264 0.000000 4.591158 2.645878 3.974762 2.802192 3.218377 2.815259 5.353448 3.665933 6.282937 4.778724 2.183316 3.539628 1.094148 2.174455 4.005234 3.510907 2.688538 4.125826 3.853523 2.304704 5.928637 5.521107 2.665039 4.042783 3.801608 6.102115 6.479046 7.284180 5.748825 4.834315 4.970784 0.000000 2.648242 4.564963 8.055199 4.597547 6.673902 5.985047 9.127644 8.383008 9.526309 9.661414 3.539070 2.192993 4.006727 3.524507 1.095214 2.168205 6.209036 6.820371 6.665177 6.217524 10.050256 9.030059 7.584086 8.658352 4.550540 8.797194 9.869441 10.430764 10.513588 9.599036 10.021107 5.099700 0.000000 4.564730 2.598513 8.068183 5.338276 6.909043 6.381949 9.275807 7.933429 10.041565 9.126958 3.975917 3.482916 3.497042 2.209902 2.162542 1.096381 6.189172 7.381012 7.298680 6.243505 10.016539 9.159667 6.985423 8.061777 5.763093 9.546882 10.383073 10.977872 10.080778 9.190260 9.207670 4.372088 2.551465 0.000000 0.8441988 0.2381166 0.1949839 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7802 LenP2D= 25356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.669858898248 -726.700667949506 -0.030809051258 -726.318226402249 0.382441547257 -726.796397253102 -0.478170850853 -726.915606428377 -0.119209175275 -726.971419377701 -0.055812949324 -727.021727336037 -0.050307958335 -727.024149225868 -0.002421889831 -727.024944303686 -0.000795077818 -727.025062172495 -0.000117868808 -727.025074981682 -0.000012809187 -727.025077062075 -0.000002080394 -727.025299925460 -0.000222863385 -727.025298353425 0.000001572035 -727.025300269810 -0.000001916384 -727.025300232636 0.000000037174 -727.025300297230 -0.000000064594 -727.025300298983 -0.000000001753 -727.025300299061 -0.000000000078 -727.025300299081 -0.000000000020 -727.025300299085 -0.000000000004 -727.025300299 21 7.240451642136e+02 -3.834941112500e+03 1.313529592136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19356717e+00 6.73638262e-01 -2.69713297e-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 8 8 7 7 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 -0.004050874 0.075865095 -0.035227869 0.003950478 -0.078647129 0.044835696 0.002530027 0.001804412 0.020804149 -0.007234753 -0.006793748 -0.000182700 -0.006927639 -0.000907246 -0.007840351 0.007380621 0.005032716 -0.005624302 -0.003406879 -0.007444459 -0.008188753 0.002237097 0.001218460 -0.010227662 -0.003340921 0.001228843 -0.002233047 -0.000993300 -0.004225052 -0.001685918 0.004861148 0.022993494 -0.012698921 -0.003703391 -0.074904462 0.032495232 -0.003471143 -0.020938918 0.009335802 0.001547206 0.075480950 -0.041228445 0.003012842 0.028504047 -0.013982556 -0.001416968 -0.026229147 0.012460469 -0.000656921 -0.002332301 0.000702221 -0.000361300 -0.004200694 -0.002629246 0.002061560 -0.000872265 0.007370669 0.000625715 0.005801487 0.001712899 0.005186858 0.003656504 -0.000773785 0.002071161 0.000191974 0.003629566 -0.003147832 0.002819771 -0.000074841 0.000156545 0.002113574 0.003242155 0.006389235 0.001463658 -0.000067114 0.004243990 0.004917767 0.001223030 -0.000655800 -0.003440683 -0.002615600 -0.005241285 0.003992382 0.002793958 -0.005061804 0.000685056 0.002697329 0.002633344 0.001153952 -0.003310719 -0.000060780 -0.006455305 0.003057811 -0.003899218 -0.002484828 0.000287470 0.002036417 0.001270187 0.000619838 0.002706568 -0.000318091 0.001323536 0.078647129 0.018252267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.041942769502 -727.041954503781 -0.000011734279 -727.041954380869 0.000000122912 -727.041954523995 -0.000000143126 -727.041954525668 -0.000000001672 -727.041954546290 -0.000000020622 -727.041954547233 -0.000000000943 -727.041954547308 -0.000000000075 -727.041954547306 0.000000000002 -727.041954547324 -0.000000000018 -727.041954547 10 7.234364470957e+02 -3.816307691817e+03 1.304538458704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 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 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0.17999 0.51341 0.25006 0.51674 0.26889 0.51285 0.23463 0.51316 0.25939 0.51763 0.27327 0.51302 0.29091 0.51809 0.27773 0.51245 0.28672 0.48195 0.18622 0.51253 0.28133 0.50903 0.26260 0.50911 0.27890 0.51223 0.27917 0.50905 0.26548 0.50895 0.27741 0.51020 0.23226 0.50858 0.22979 0.50852 0.22895 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 O O N N 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 -0.226859 -0.241108 -0.100220 -0.352213 -0.363960 -0.439130 -0.329558 -0.328924 -0.668749 -0.666481 0.362544 0.021500 -0.477389 0.166978 -0.237860 -0.267373 0.236530 0.214369 0.252512 0.227457 0.209102 0.196075 0.204183 0.200824 0.331832 0.206135 0.228363 0.211998 0.208602 0.225469 0.213645 0.257541 0.261628 0.262536 0.00000 -1.39425526e+00 7.46676919e-01 -2.69424707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5438 1.8979 -0.6848 4.0779 -88.0085 -109.1953 -100.5088 3.6103 -2.3358 6.3955 11.2290 -9.9578 -1.2712 3.6103 -2.3358 6.3955 100.4665 6.8853 -20.7461 -24.3446 14.8874 15.5542 16.3737 9.1458 -14.2699 25.0705 -5165.0920 -1421.0175 -453.6606 -31.0563 -85.9040 -43.4714 252.3437 -96.8303 202.4083 -1256.0460 -1054.7246 -325.7152 119.3096 -55.2387 -9.4202 0 -727.0419545 2.869E-9 2.46E-5 8.3484868,-7.4033538,-0.9451331,2.684174,-1.7366146,4.7549169 C01 [X(C12H18N2O2)] -1.3942553 0.7466769 -0.2694247 @ -0.000019113 0.000062370 -0.000017069 0.000012268 -0.000054588 0.000015152 0.000010201 0.000018404 -0.000029388 0.000004767 0.000008355 -0.000012407 -0.000034397 -0.000014638 0.000029711 0.000022554 -0.000002558 0.000007644 0.000004268 0.000011714 0.000021344 -0.000016210 -0.000004011 0.000026691 0.000021438 0.000001893 0.000008696 0.000007164 0.000000724 0.000001063 0.000000677 0.000026268 -0.000006344 0.000046015 -0.000122516 0.000041067 0.000019794 -0.000038244 0.000018956 -0.000027557 0.000121506 -0.000040773 -0.000028341 0.000028335 -0.000006195 -0.000000420 -0.000032618 0.000003404 0.000018410 0.000006832 0.000002463 0.000000268 0.000012969 -0.000003610 -0.000006209 -0.000002866 -0.000023148 -0.000009919 -0.000004592 -0.000009898 -0.000018045 0.000000628 0.000002955 -0.000006865 -0.000007659 -0.000012641 0.000007932 -0.000014787 -0.000001335 0.000007472 -0.000012571 -0.000012262 -0.000009151 0.000009687 0.000015780 -0.000013889 -0.000012253 -0.000002202 0.000001525 0.000014569 0.000011073 0.000002759 -0.000005951 0.000002147 0.000016034 -0.000004642 -0.000014710 -0.000011792 -0.000006401 0.000004057 0.000000155 0.000008721 -0.000014526 0.000014121 0.000015386 -0.000001293 -0.000006204 -0.000010047 0.000005700 -0.000009711 0.000002580 -0.000010102 204.1405999999999 AuxInfo=1/0/N:9,10,7,8,16,15,6,5,13,14,11,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s2s13;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000211595 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:9,10,7,8,16,15,6,5,13,14,11,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s2s13;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11171.inp" -scrdir="/scratch/" chk=000211595-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 000211595 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 16 16 14 14 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 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 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 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 (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| 0.000228 0.000060 0.049761 0.017955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.385872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.2908440047 196 456 196 60 60 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 34 34 34 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 0 204.1405999999999 AuxInfo=1/0/N:9,10,7,8,16,15,6,5,13,14,11,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s2s13;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.470269 0.000000 6.364311 6.501797 0.000000 2.685327 4.870984 3.804174 0.000000 4.950865 5.693945 1.475603 2.524592 0.000000 4.136933 5.351225 2.496057 1.463629 1.560178 0.000000 7.305822 7.790497 1.486217 4.926738 2.491471 3.727346 0.000000 7.080835 5.978050 1.487885 4.511517 2.476988 3.271489 2.496727 0.000000 7.385192 8.816036 2.522527 5.176498 3.163018 4.059979 1.540595 3.816692 0.000000 8.316969 7.015859 2.528839 5.663893 3.794309 4.301058 3.186635 1.540497 4.294846 0.000000 2.417093 3.661666 4.609067 1.369855 3.326422 2.514969 5.816484 4.977022 6.304244 6.202643 0.000000 1.274806 4.195634 5.981768 2.407455 4.601243 3.818994 7.070152 6.453425 7.407000 7.708781 1.517599 0.000000 3.670754 2.408129 4.657974 2.469551 3.616498 3.045910 5.973665 4.594396 6.755812 5.780116 1.393075 2.526626 0.000000 4.186317 1.285043 5.998081 3.775622 4.980867 4.495449 7.281402 5.764796 8.141291 6.920811 2.477736 2.912083 1.452090 0.000000 2.412298 3.649263 7.084401 3.752594 5.747092 5.064671 8.215396 7.336382 8.703966 8.600280 2.562475 1.474319 2.912954 2.510035 0.000000 3.636066 2.401095 7.088567 4.242734 5.890537 5.314586 8.300101 7.059686 9.005305 8.277804 2.882691 2.468175 2.533952 1.502124 1.367095 0.000000 4.870442 4.909859 2.161887 2.718295 1.114596 2.193330 3.112028 2.608147 4.047815 4.112241 3.055866 4.313612 3.070511 4.281665 5.252516 5.236462 0.000000 4.868734 6.467326 2.120090 2.805474 1.104847 2.177463 2.514612 3.378178 2.775716 4.633455 3.750712 4.769709 4.321370 5.641126 6.006142 6.347988 1.779959 0.000000 4.536550 6.377823 2.759559 2.101723 2.178206 1.103058 3.769376 3.771785 3.704171 4.534809 3.365073 4.479701 4.057952 5.493031 5.827753 6.217837 3.092036 2.468225 0.000000 4.705930 4.885684 2.691281 2.107382 2.191418 1.106318 4.120138 2.974178 4.663449 3.812965 2.724236 4.163060 2.808555 4.210415 5.221271 5.234414 2.594719 3.088429 1.776950 0.000000 8.310075 8.321348 2.102886 5.839107 3.403638 4.543033 1.104868 2.545473 2.161890 2.739395 6.674379 8.002481 6.677307 7.947541 9.097972 9.074206 3.930558 3.591498 4.564107 4.730731 0.000000 7.338124 7.762973 2.161905 5.177969 2.720688 4.193814 1.118664 2.970241 2.189050 3.911466 5.930291 7.088246 6.064427 7.270115 8.153397 8.226885 3.015413 2.544575 4.416218 4.682072 1.780494 0.000000 6.492375 4.962020 2.107575 3.983996 2.514677 2.908561 3.411030 1.106828 4.616440 2.163247 4.231042 5.735294 3.667347 4.788303 6.510806 6.137781 2.429045 3.584105 3.614642 2.347793 3.619867 3.816684 0.000000 7.536487 6.057777 2.160178 5.128378 2.963974 4.051655 2.707681 1.118502 4.214662 2.189021 5.438930 6.854497 4.945120 5.962380 7.622459 7.259765 2.758485 3.724501 4.662597 3.861311 2.658657 2.781752 1.778637 0.000000 2.184768 5.681766 4.429386 1.027788 3.131144 2.171449 5.364417 5.337200 5.346741 6.464342 2.025503 2.431520 3.335267 4.500039 3.900693 4.679013 3.446779 3.068590 2.387790 2.978354 6.347730 5.591359 4.920038 5.951120 0.000000 6.546769 8.587796 2.825389 4.573066 2.917325 3.689664 2.206402 4.278701 1.105743 5.002787 5.756899 6.704386 6.403214 7.783124 8.049789 8.491697 3.826121 2.217817 3.291723 4.505580 3.099599 2.577566 4.891335 4.699481 4.573963 0.000000 7.662999 9.094408 2.780451 5.349421 3.578482 4.120241 2.182713 3.974605 1.103863 4.126732 6.547952 7.696825 6.999465 8.427345 9.029918 9.329744 4.582586 3.392930 3.548433 4.584605 2.500258 3.106008 4.727475 4.592548 5.522844 1.787743 0.000000 8.279805 9.764507 3.472645 6.194096 4.139189 5.137469 2.187629 4.634068 1.105899 5.010742 7.302726 8.351679 7.754781 9.110463 9.638523 9.955122 4.917096 3.642456 4.786332 5.755701 2.503805 2.504980 5.530392 4.856871 6.307028 1.783174 1.796102 0.000000 9.032749 8.013856 2.836533 6.379787 4.271090 4.974127 2.948595 2.205769 3.967105 1.104897 7.034106 8.513701 6.713184 7.887441 9.471567 9.212161 4.675791 4.919742 5.072277 4.661522 2.166741 3.686732 3.100454 2.573303 7.093888 4.855443 3.796988 4.480539 0.000000 8.141151 7.171338 2.784867 5.466983 3.943695 4.069752 3.605701 2.183888 4.401152 1.103862 6.104936 7.596938 5.789618 6.992092 8.553410 8.305631 4.450789 4.788878 4.115350 3.484473 3.291550 4.508031 2.509019 3.107046 6.221886 5.040216 3.983155 5.216024 1.786092 0.000000 8.926333 6.907708 3.476398 6.332242 4.605756 5.063816 4.159105 2.185891 5.362123 1.105781 6.678629 8.193335 6.040145 7.015332 8.936245 8.450676 4.719594 5.520930 5.420290 4.423424 3.646509 4.740416 2.496497 2.507036 7.210790 6.066627 5.225403 6.032857 1.783297 1.796263 0.000000 4.591158 2.645878 3.974762 2.802192 3.218378 2.815259 5.353448 3.665932 6.282938 4.778723 2.183317 3.539628 1.094148 2.174455 4.005234 3.510908 2.688538 4.125827 3.853524 2.304704 5.928637 5.521107 2.665039 4.042784 3.801608 6.102115 6.479046 7.284180 5.748826 4.834315 4.970784 0.000000 2.648242 4.564963 8.055199 4.597547 6.673902 5.985046 9.127644 8.383007 9.526309 9.661414 3.539070 2.192993 4.006727 3.524507 1.095213 2.168205 6.209036 6.820371 6.665177 6.217524 10.050256 9.030059 7.584086 8.658352 4.550540 8.797193 9.869441 10.430763 10.513588 9.599036 10.021107 5.099700 0.000000 4.564730 2.598513 8.068182 5.338275 6.909043 6.381948 9.275807 7.933428 10.041565 9.126957 3.975917 3.482916 3.497042 2.209901 2.162542 1.096380 6.189172 7.381012 7.298680 6.243505 10.016539 9.159666 6.985422 8.061777 5.763092 9.546881 10.383072 10.977871 10.080778 9.190260 9.207670 4.372087 2.551465 0.000000 C12H18N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:9,10,7,8,16,15,6,5,13,14,11,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s2s13;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8441989 0.2381166 0.1949839 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= 8778 NPrTT= 44346 LenC2= 7802 LenP2D= 25356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.685583532020 -726.699691506535 -0.014107974515 -726.280259134171 0.419432372364 -726.708004250792 -0.427745116621 -726.953330448335 -0.245326197543 -727.011299665372 -0.057969217037 -727.037626953962 -0.026327288590 -727.040865670289 -0.003238716327 -727.041737613403 -0.000871943113 -727.041798590049 -0.000060976647 -727.041802937420 -0.000004347371 -727.041808103468 -0.000005166047 -727.041931401046 -0.000123297578 -727.041931602127 -0.000000201081 -727.041931299516 0.000000302611 -727.041931612178 -0.000000312663 -727.041931662812 -0.000000050634 -727.041931667098 -0.000000004285 -727.041931667228 -0.000000000130 -727.041931667261 -0.000000000033 -727.041931667279 -0.000000000017 -727.041931667 21 7.234365902939e+02 -3.816307899704e+03 1.304538533739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203074. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 4.02D+03 6.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 5.49D+02 3.30D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 2.10D+00 1.19D-01. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 1.70D-03 3.69D-03. 56 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 3.31D-07 4.64D-05. 6 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 2.87D-11 4.92D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 1.93D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.437 16.075 189.448 -7.977 -8.225 95.927 565.500 138.514 621.514 -40.101 -65.248 161.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.300S 2017-11-19T11:54:13.000+01:00 -18.78280 -18.74749 -14.04597 -13.99833 -10.01316 -9.98437 -9.97715 -9.94958 -9.93987 -9.93611 -9.93489 -9.92906 -9.92832 -9.90912 -9.89128 -9.88906 -0.97511 -0.93303 -0.88514 -0.84548 -0.77155 -0.71590 -0.69536 -0.68853 -0.65561 -0.62969 -0.59333 -0.56905 -0.55647 -0.55170 -0.51678 -0.48576 -0.46762 -0.44413 -0.43894 -0.43533 -0.42653 -0.41011 -0.40659 -0.39876 -0.39329 -0.38340 -0.37061 -0.36803 -0.35498 -0.34991 -0.34836 -0.34372 -0.33703 -0.32740 -0.32306 -0.31732 -0.30489 -0.30236 -0.29279 -0.26365 -0.23430 -0.20294 -0.19971 -0.17011 -0.14985 -0.04289 -0.02477 0.05178 0.05722 0.07223 0.08177 0.08615 0.09441 0.09849 0.10668 0.10879 0.11525 0.12877 0.13499 0.13686 0.14316 0.14468 0.15079 0.15343 0.16050 0.16363 0.17125 0.17643 0.18055 0.18233 0.18955 0.19307 0.19935 0.20533 0.21712 0.22464 0.23959 0.24774 0.25464 0.26093 0.26502 0.27168 0.29227 0.29392 0.29984 0.30492 0.30732 0.31487 0.32439 0.32911 0.33286 0.33850 0.35802 0.36039 0.36975 0.37673 0.37914 0.38969 0.39514 0.39873 0.40426 0.41226 0.41948 0.42636 0.43853 0.44496 0.45911 0.46809 0.47874 0.48489 0.49489 0.50317 0.52718 0.53713 0.57152 0.57957 0.59641 0.61508 0.65677 0.68445 0.72589 0.74124 0.74698 0.75794 0.76987 0.77284 0.81040 0.82548 0.83777 0.86035 0.87717 0.88375 0.90220 0.91031 0.91932 0.94107 0.95122 0.95945 0.97419 0.97784 1.01010 1.02538 1.04797 1.05442 1.07047 1.07987 1.09152 1.10551 1.11765 1.13764 1.14319 1.16209 1.17771 1.19327 1.23378 1.28246 1.31342 1.35266 1.37152 1.40851 1.48957 1.53483 1.65701 1.72904 22.25062 22.48560 22.51597 22.52535 22.53665 22.54677 22.57385 22.61364 22.63335 22.63953 22.66312 22.72699 31.50754 31.52682 41.52191 41.56607 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 O O N N 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 -0.226885 -0.241127 -0.100240 -0.352204 -0.363808 -0.439056 -0.329645 -0.328935 -0.668601 -0.666504 0.362363 0.021578 -0.477281 0.166997 -0.237867 -0.267371 0.236480 0.214323 0.252483 0.227451 0.209119 0.196074 0.204190 0.200804 0.331836 0.206109 0.228338 0.211971 0.208601 0.225476 0.213654 0.257519 0.261630 0.262530 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 O O N N C C C C C C C C C C C C -0.226885 -0.241127 -0.100240 -0.020368 0.086995 0.040878 0.075548 0.076059 -0.022183 -0.018773 0.362363 0.021578 -0.219763 0.166997 0.023763 -0.004841 0.00000 -1.37974276e+00 -8.14492231e-01 -8.22236893e-02 2.88437031e+02 1.60753062e+01 1.89447817e+02 -7.97669653e+00 -8.22526974e+00 9.59272228e+01 -7.3339 -0.0004 0.0005 0.0007 2.9143 9.4818 25.8446 31.1948 42.4816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5295 30.9064 42.4691 62.3230 69.8234 86.0427 101.0338 145.6723 161.4523 200.2849 213.7281 247.0944 263.0058 286.5412 295.2154 307.6649 378.3674 397.0900 409.5535 438.2634 454.4807 458.3241 496.0066 536.4532 590.0687 619.3721 672.7485 687.1383 746.2505 765.1736 770.2741 789.6737 792.6752 799.4471 821.3419 860.7357 899.3790 918.5590 988.2484 990.3869 1009.9371 1036.9039 1067.3982 1073.0128 1076.1358 1085.0330 1102.9299 1122.9991 1175.2094 1207.2064 1212.4239 1249.2759 1250.9254 1280.7316 1290.9174 1299.9196 1315.9527 1319.5538 1326.0975 1357.8458 1363.8576 1364.7984 1373.8923 1388.7193 1389.8559 1460.7059 1463.0035 1468.0722 1470.7762 1479.1069 1485.1149 1486.4468 1490.1013 1500.5030 1514.7427 1559.6023 1594.5873 1639.6585 2866.7706 2874.0884 2911.3761 2982.3705 2985.3938 3005.0433 3016.9751 3037.0122 3043.1699 3074.8446 3078.6940 3083.2952 3092.0851 3092.5130 3142.1964 3158.2601 3168.7001 3460.4010 4.1174 4.6936 3.6138 2.5245 3.2142 2.1192 7.2180 1.9397 4.3716 1.9698 1.4175 1.9661 2.6745 2.5491 2.8582 2.9496 2.8804 5.8860 4.9320 5.1321 3.2804 3.0250 3.4058 4.7532 4.0661 3.1682 1.1485 4.3107 2.5798 2.1920 2.0017 1.4673 1.4827 1.2234 2.2669 1.8404 2.6935 1.9635 1.3003 2.4633 3.7311 3.2478 1.9165 2.5670 1.8124 2.1924 1.5029 1.6870 1.5808 2.0323 2.1078 2.0366 1.5256 1.1710 1.2449 1.2361 1.6430 1.6857 1.9639 1.3123 1.9419 1.6808 1.3379 1.2327 1.2316 1.0661 1.0544 1.0663 1.0737 1.0574 1.0659 1.0946 1.0766 2.2247 5.1208 6.2896 7.7031 7.4390 1.0718 1.0712 1.0696 1.0357 1.0357 1.0628 1.0880 1.0879 1.0902 1.0984 1.0985 1.1030 1.1005 1.1004 1.0867 1.0914 1.1006 1.0762 0.0016 0.0026 0.0038 0.0058 0.0092 0.0092 0.0434 0.0243 0.0671 0.0466 0.0382 0.0707 0.1090 0.1233 0.1468 0.1645 0.2430 0.5468 0.4874 0.5808 0.3992 0.3744 0.4937 0.8059 0.8341 0.7161 0.3063 1.1992 0.8465 0.7561 0.6997 0.5391 0.5489 0.4607 0.9010 0.8033 1.2837 0.9761 0.7482 1.4236 2.2422 2.0574 1.2865 1.7413 1.2367 1.5207 1.0772 1.2535 1.2864 1.7450 1.8256 1.8727 1.4065 1.1317 1.2224 1.2307 1.6763 1.7294 2.0348 1.4256 2.1282 1.8446 1.4880 1.4007 1.4017 1.3402 1.3297 1.3540 1.3685 1.3630 1.3851 1.4250 1.4085 2.9512 6.9226 9.0137 11.5401 11.7834 5.1897 5.2133 5.3415 5.4278 5.4386 5.6546 5.8348 5.9120 5.9483 6.1185 6.1345 6.1779 6.1994 6.2007 6.3215 6.4142 6.5110 7.5928 0.6642 0.6360 0.2232 1.2741 0.9528 0.2310 9.3609 3.9707 0.1639 3.1162 0.2679 0.0686 1.8891 3.4087 1.6911 3.2115 21.5744 2.4003 37.5916 1.4515 10.4140 4.4920 3.6531 2.2392 0.1073 17.6796 97.5696 13.6392 12.0369 1.0396 4.6043 15.7126 5.5589 16.1001 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