Gaussian 09 GINC-KIMIK2131 CBGUSER 000047666 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.1967999999998 0 1 AuxInfo=1/0/N:11,12,13,9,10,19,20,17,18,22,7,14,8,16,15,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.2,19.2,22.1/rA:36OO1NN2N2N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s7;s8;s8;s3;s9;s10;s12s13;s5;;s15;s15;s16s17;s16s18;s1s2s16;s6s14;s7;s7;s9;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25471.inp" -scrdir="/scratch/" chk=000047666.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047666 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 21 36 21 4 7 11 5 15 22 8 23 24 9 10 12 25 13 26 27 28 29 14 30 14 31 22 17 18 19 20 21 19 32 20 33 34 35 1.3612 0.9811 1.2356 1.3635 1.4639 1.4456 1.2482 1.4048 1.1619 1.4913 1.0967 1.0978 1.3949 1.3949 1.3948 1.0868 1.3949 1.0868 1.0931 1.094 1.0933 1.3949 1.0875 1.3948 1.0874 1.429 1.3915 1.3916 1.3948 1.3949 1.4541 1.3949 1.0867 1.3948 1.0868 1.0868 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 4 4 7 3 4 3 3 3 8 8 23 7 7 9 8 8 12 8 8 13 3 3 3 27 27 28 9 9 14 10 10 14 12 12 13 5 5 17 19 19 20 15 15 19 15 15 20 16 16 17 16 16 18 1 1 2 1 3 3 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 7 11 11 5 15 8 23 24 23 24 24 9 10 10 12 25 25 13 26 26 27 28 29 28 29 29 14 30 30 14 31 31 13 22 22 17 18 18 20 21 21 19 32 32 20 33 33 17 34 34 18 35 35 2 16 16 111.8437 115.1044 123.4856 118.0537 113.5604 109.6949 112.395 109.3857 107.4414 111.3726 110.2964 105.6574 120.0249 119.9812 119.9939 120.0053 120.7869 119.2077 120.0014 120.7048 119.2938 111.0721 109.5696 109.0858 107.7981 109.6258 109.6707 120.0016 119.1403 120.8581 120.0005 119.1359 120.8636 119.9972 120.0133 119.9896 119.7649 119.7718 120.4633 119.9917 120.0139 119.9943 119.7687 120.704 119.5273 119.769 120.6726 119.5584 120.0029 121.1371 118.86 120.0044 122.4275 117.5681 122.0917 112.489 125.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 6 6 22 22 14 14 36 36 -1 -2 179.9988 estimate D2E/DX2|estimate D2E/DX2 179.9998 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 36 36 7 11 4 4 4 11 11 11 4 4 4 7 7 7 3 4 4 3 3 23 23 24 24 7 7 10 10 7 7 9 9 8 8 25 25 8 8 26 26 9 9 30 30 10 10 31 31 5 5 18 18 5 5 17 17 20 20 21 21 19 19 21 21 19 19 20 20 15 15 32 32 15 15 33 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 4 4 7 7 7 7 7 7 11 11 11 11 11 11 5 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 2 16 5 5 8 23 24 8 23 24 27 28 29 27 28 29 15 17 18 9 10 9 10 9 10 12 25 12 25 13 26 13 26 14 30 14 30 14 31 14 31 13 22 13 22 12 22 12 22 19 32 19 32 20 33 20 33 17 34 17 34 18 35 18 35 1 2 1 2 16 34 16 34 16 35 16 35 -0.0229 -179.9631 -171.1343 30.0129 -67.8333 167.9138 53.6811 92.2321 -32.0207 -146.2534 -40.7785 -159.7662 80.1656 160.9482 41.9605 -78.1077 179.9769 -90.0066 90.0455 90.0009 -89.9984 -146.8531 33.1476 -29.8695 150.1312 179.992 0.0371 -0.0087 -179.9636 -179.9898 0.0262 0.0109 -179.9731 0.0021 179.9963 179.9577 -0.0481 -0.0066 -179.9825 179.9777 0.0018 0.0022 179.9648 -179.9918 -0.0292 0.0 -179.9626 179.9755 0.013 -179.969 -0.0086 -0.0214 179.939 179.9635 -0.0095 0.0159 -179.957 -0.0083 -179.9968 -179.9689 0.0426 0.0029 -179.996 179.9635 -0.0353 179.9374 -0.0004 -0.0231 -179.961 0.0175 -179.9938 -179.9433 0.0454 -0.0066 179.9923 179.9667 -0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10634 LenP2D= 33642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.25D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00218 0.00334 0.00506 0.00658 0.01368 0.01637 0.01917 0.02127 0.02137 0.02144 0.02152 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02169 0.02177 0.02185 0.02194 0.02204 0.02215 0.02676 0.03544 0.03869 0.05166 0.05619 0.06353 0.07390 0.07464 0.07689 0.08662 0.10912 0.13328 0.14793 0.15575 0.15814 0.15989 0.15996 0.16000 0.16008 0.16013 0.16017 0.16192 0.16309 0.16847 0.20100 0.22031 0.22161 0.22647 0.22965 0.23062 0.24028 0.24132 0.24562 0.25026 0.25146 0.25521 0.25718 0.26996 0.28403 0.33410 0.33600 0.34044 0.34142 0.34468 0.34499 0.34568 0.35092 0.35113 0.35142 0.35184 0.35192 0.35199 0.35247 0.35460 0.38017 0.38744 0.39825 0.41102 0.41975 0.42233 0.42564 0.42683 0.43610 0.44973 0.45225 0.46447 0.46492 0.46589 0.46761 0.47174 0.48028 0.49237 0.51284 0.53623 0.67090 0.88444 0.90463 1.23711 RFO step: Lambda=-2.00537942D-08. 1 2 3 0.00178624 0.00000164 0.00000000 0.00000096 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.66209 1.87928 2.37525 2.57012 2.77825 2.78451 2.49414 2.69966 2.26018 2.88739 2.09226 2.08810 2.68162 2.67652 2.65850 2.07074 2.66342 2.07221 2.08806 2.08060 2.08724 2.69018 2.06818 2.68543 2.06807 2.72146 2.68831 2.69704 2.68418 2.68799 2.79912 2.65351 2.06830 2.65170 2.06667 2.06868 2.06680 1.88974 2.01618 2.13743 2.12951 1.97413 1.97864 1.98067 1.91371 1.84432 1.91490 1.92705 1.87964 2.10230 2.10337 2.07729 2.10675 2.08587 2.09057 2.10963 2.08983 2.08372 1.92502 1.89432 1.92835 1.92694 1.87107 1.91836 2.09438 2.10347 2.08533 2.09154 2.10441 2.08723 2.08677 2.09870 2.09771 2.00936 2.18992 2.08390 2.08682 2.06440 2.13196 2.10227 2.06338 2.11754 2.09421 2.08110 2.10787 2.09652 2.07159 2.11507 2.10265 2.07465 2.10589 2.11359 1.96761 2.20199 3.14168 3.14172 0.00063 -3.14135 3.13384 0.00359 -1.96530 2.16990 0.14865 1.16501 -0.98297 -3.00422 -1.07002 3.10010 0.99554 2.08364 -0.02943 -2.13399 3.14028 3.12469 -0.01789 0.85268 -2.31233 3.00001 -0.16500 -1.21415 1.90403 3.11674 -0.02597 -0.00179 3.13868 -3.11419 0.02668 0.00432 -3.13799 -0.00103 -3.13976 -3.14151 0.00296 -0.00399 -3.14145 3.13831 0.00086 0.00139 3.14070 3.14014 -0.00374 0.00110 -3.13821 3.13860 -0.00071 -3.14018 0.00091 0.00234 -3.13976 3.14015 -0.00248 -0.00247 3.13808 -0.00129 3.14064 3.14053 -0.00072 0.00116 -3.14015 -3.14068 0.00120 -3.13832 0.00286 0.00351 -3.13849 -0.00046 3.14078 -3.14153 -0.00029 0.00073 -3.14115 -3.13981 0.00150 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00004 0.00001 2.66213 1.87927 2.37524 2.57012 2.77831 2.78450 2.49413 2.69966 2.26018 2.88736 2.09224 2.08810 2.68164 2.67650 2.65848 2.07075 2.66344 2.07221 2.08804 2.08060 2.08725 2.69019 2.06818 2.68541 2.06807 2.72147 2.68832 2.69705 2.68417 2.68800 2.79912 2.65352 2.06830 2.65169 2.06666 2.06868 2.06680 1.88974 2.01616 2.13739 2.12957 1.97411 1.97871 1.98059 1.91372 1.84428 1.91496 1.92708 1.87966 2.10217 2.10350 2.07729 2.10676 2.08587 2.09056 2.10963 2.08983 2.08372 1.92503 1.89432 1.92835 1.92690 1.87108 1.91838 2.09437 2.10348 2.08533 2.09153 2.10440 2.08725 2.08679 2.09868 2.09772 2.00930 2.19001 2.08387 2.08681 2.06441 2.13197 2.10229 2.06339 2.11751 2.09422 2.08111 2.10785 2.09652 2.07160 2.11506 2.10266 2.07466 2.10586 2.11359 1.96759 2.20200 3.14167 3.14178 0.00062 -3.14139 3.13326 0.00393 -1.96471 2.17046 0.14921 1.16469 -0.98333 -3.00458 -1.07026 3.09989 0.99532 2.08438 -0.02866 -2.13323 3.14021 3.12454 -0.01808 0.85479 -2.31003 3.00212 -0.16270 -1.21195 1.90641 3.11690 -0.02582 -0.00180 3.13866 -3.11437 0.02647 0.00432 -3.13803 -0.00102 -3.13974 -3.14148 0.00299 -0.00399 -3.14146 3.13836 0.00089 0.00138 3.14072 3.14013 -0.00372 0.00110 -3.13824 3.13861 -0.00072 -3.14019 0.00088 0.00237 -3.13975 3.14016 -0.00249 -0.00250 3.13803 -0.00129 3.14064 3.14052 -0.00074 0.00116 -3.14012 -3.14066 0.00125 -3.13833 0.00281 0.00348 -3.13855 -0.00048 3.14077 -3.14153 -0.00028 0.00075 -3.14117 -3.13977 0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.008348 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.982350e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 21 36 21 4 7 11 5 15 22 8 23 24 9 10 12 25 13 26 27 28 29 14 30 14 31 22 17 18 19 20 21 19 32 20 33 34 35 1.4087 0.9945 1.2569 1.3601 1.4702 1.4735 1.3198 1.4286 1.196 1.5279 1.1072 1.105 1.4191 1.4164 1.4068 1.0958 1.4094 1.0966 1.105 1.101 1.1045 1.4236 1.0944 1.4211 1.0944 1.4401 1.4226 1.4272 1.4204 1.4224 1.4812 1.4042 1.0945 1.4032 1.0936 1.0947 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 4 4 7 3 4 3 3 3 8 8 23 7 7 9 8 8 12 8 8 13 3 3 3 27 27 28 9 9 14 10 10 14 12 12 13 5 5 17 19 19 20 15 15 19 15 15 20 16 16 17 16 16 18 1 1 2 1 3 3 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 7 11 11 5 15 8 23 24 23 24 24 9 10 10 12 25 25 13 26 26 27 28 29 28 29 29 14 30 30 14 31 31 13 22 22 17 18 18 20 21 21 19 32 32 20 33 33 17 34 34 18 35 35 2 16 16 108.274 115.5187 122.4659 122.0121 113.1093 113.3677 113.4838 109.6474 105.6719 109.7157 110.412 107.6953 120.4529 120.514 119.0198 120.7081 119.5114 119.7806 120.8732 119.7384 119.3884 110.2956 108.5365 110.4862 110.4057 107.2042 109.914 119.9989 120.5201 119.4807 119.8363 120.5739 119.5894 119.5633 120.2465 120.1901 115.1278 125.4734 119.3987 119.5659 118.2815 122.1526 120.4509 118.2231 121.3259 119.9896 119.2381 120.7722 120.122 118.6932 121.1848 120.4727 118.8687 120.6586 121.1 112.7356 126.1645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 6 22 14 36 -1 180.0048 -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 36 36 7 11 4 4 4 11 11 11 4 4 4 7 7 7 3 4 4 3 3 23 23 24 24 7 7 10 10 7 7 9 9 8 8 25 25 8 8 26 26 9 9 30 30 10 10 31 31 5 5 18 18 5 5 17 17 20 20 21 21 19 19 21 21 19 19 20 20 15 15 32 32 15 15 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 21 21 4 4 7 7 7 7 7 7 11 11 11 11 11 11 5 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 2 16 5 5 8 23 24 8 23 24 27 28 29 27 28 29 15 17 18 9 10 9 10 9 10 12 25 12 25 13 26 13 26 14 30 14 30 14 31 14 31 13 22 13 22 12 22 12 22 19 32 19 32 20 33 20 33 17 34 17 34 18 35 18 35 1 2 1 2 16 34 16 34 16 35 16 0.0362 -179.9859 179.556 0.2054 -112.6035 124.326 8.5171 66.7503 -56.3202 -172.1291 -61.3074 177.6224 57.0402 119.3838 -1.6865 -122.2687 179.925 179.0316 -1.0251 48.8547 -132.4865 171.8877 -9.4535 -69.5658 109.093 178.576 -1.4881 -0.1026 179.8332 -178.4301 1.5288 0.2477 -179.7933 -0.0593 -179.8947 -179.995 0.1696 -0.2288 -179.9916 179.8121 0.0493 0.0795 179.9487 179.9167 -0.2142 0.0631 -179.8061 179.8283 -0.0409 -179.9188 0.052 0.1341 -179.8951 179.9174 -0.1422 -0.1415 179.7989 -0.0742 179.9453 179.9394 -0.0411 0.0665 -179.9172 -179.9477 0.0687 -179.8128 0.1638 0.2012 -179.8223 -0.0265 179.9535 -179.9964 -0.0164 0.0418 -179.9749 -179.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:11,12,13,9,10,19,20,17,18,22,7,14,8,16,15,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.2,19.2,22.1/rA:36OO1NN2N2N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s7;s8;s8;s3;s9;s10;s12s13;s5;;s15;s15;s16s17;s16s18;s1s2s16;s6s14;s7;s7;s9;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273067 0.000000 8.142185 8.298888 0.000000 6.804861 6.953582 1.363531 0.000000 6.289727 6.437610 2.185802 1.248175 0.000000 10.566896 11.703369 7.551891 7.595897 8.538664 0.000000 8.989710 9.092472 1.463935 2.386651 3.497362 6.872006 0.000000 8.915176 9.296568 2.455720 2.992699 4.168299 5.380718 1.491288 0.000000 8.216460 8.605952 3.291905 3.272125 4.461859 4.836574 2.500278 1.394887 0.000000 9.807121 10.405738 3.291287 4.028412 5.062126 4.836418 2.499703 1.394856 2.415915 0.000000 8.838959 9.152741 1.445635 2.474707 2.729388 8.080593 2.494707 3.319731 4.396775 3.628669 0.000000 8.499487 9.140714 4.521539 4.441745 5.540042 3.503407 3.781898 2.415992 1.394786 2.789692 5.457933 0.000000 10.045490 10.852245 4.521196 5.025077 6.034092 3.503028 3.781607 2.416032 2.789661 1.394918 4.860628 2.415930 0.000000 9.430950 10.266839 5.024661 5.196348 6.240502 2.590908 4.281099 2.789810 2.415933 2.416013 5.651259 1.394870 1.394846 0.000000 4.921367 5.054913 3.428564 2.170970 1.404760 8.809769 4.549900 5.002631 4.925618 5.984178 4.106218 5.855039 6.769893 6.713206 0.000000 2.341303 2.392464 6.102452 4.756554 4.188024 9.930318 7.010598 7.201040 6.675207 8.225548 6.867718 7.284735 8.727541 8.299033 2.783265 0.000000 4.756185 4.267567 4.253483 3.028494 2.418784 9.753393 5.222976 5.828960 5.623689 6.969051 5.084358 6.623116 7.798011 7.645791 1.391519 2.416019 0.000000 4.067238 4.803657 4.254162 3.028943 2.418917 8.399458 5.317413 5.424393 5.196464 6.236491 4.789937 5.835520 6.778273 6.597336 1.391575 2.415988 2.415836 0.000000 3.636086 2.874983 5.554705 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13227 0.85947 0.94854 0.87148 1.19141 1.07974 1.21110 0.41098 0.29292 0.43341 1.13248 0.85921 0.97222 0.84793 1.09325 1.22619 1.07502 0.29775 0.43729 0.30943 1.15922 0.83107 0.83581 0.64160 0.95781 1.07528 1.02970 0.09508 0.25045 0.18042 1.16004 0.82989 0.91599 0.85445 0.86733 0.98901 0.97655 -0.04880 0.22966 0.20804 1.15967 0.83030 0.88357 0.82902 0.88973 1.04790 1.00140 -0.01524 0.28513 0.24211 1.16037 0.82966 0.94746 0.74619 0.87863 1.02273 0.83565 0.19967 0.16483 0.21109 1.17422 0.81409 0.73038 0.70565 0.86226 0.92566 0.89442 0.14671 0.15426 0.18282 1.17436 0.81396 0.76324 0.32898 0.86059 0.91727 0.83230 -0.03977 -0.17965 0.01596 1.17436 0.81400 0.75653 0.53137 0.87606 0.91786 0.83827 0.20327 0.01425 0.22631 1.17435 0.81401 0.75278 0.53759 0.86422 0.93789 0.83535 0.11870 0.16329 0.18855 1.17418 0.81440 0.73630 0.68663 0.97451 0.90682 0.84240 0.22311 0.17850 0.11386 1.17436 0.81397 0.75474 0.55829 0.85133 0.95241 0.82327 0.11295 0.18580 0.16376 1.17436 0.81397 0.75441 0.55442 0.87801 0.91463 0.83533 0.21019 0.04608 0.20649 1.17426 0.81403 0.75777 0.36314 0.88826 0.89194 0.87728 -0.05562 -0.12818 0.00460 1.17434 0.81379 0.77543 0.32538 0.86773 0.84773 0.88914 0.00495 0.00579 -0.04318 1.17425 0.81395 0.75722 0.40181 0.87742 0.88772 0.89430 -0.00200 -0.00527 -0.05336 1.17433 0.81403 0.75184 0.53434 0.87429 0.90228 0.86722 0.11062 0.19993 0.16362 1.17433 0.81401 0.75180 0.53199 0.88989 0.87220 0.88082 0.19421 0.08353 0.19490 1.17437 0.81400 0.75599 0.54208 0.88024 0.86846 0.87518 0.16943 0.09063 0.18096 1.17437 0.81399 0.75607 0.54478 0.86036 0.89844 0.86589 0.06861 0.17516 0.15518 1.17454 0.81387 0.80952 0.16829 0.87572 0.82248 0.78975 0.15251 0.14070 0.13209 1.17454 0.81358 0.78528 0.30115 0.83427 0.92561 0.80675 0.21856 0.17923 0.22636 0.51569 0.25554 0.51563 0.23266 0.51660 0.21902 0.51977 0.23512 0.50770 0.20639 0.51479 0.26025 0.51548 0.24320 0.51642 0.21986 0.51696 0.22152 0.51635 0.23545 0.51664 0.23801 0.51442 0.21098 0.51500 0.20612 0.47657 0.13732 -1.8389 -4.8458 0.4955 5.2066 -152.0486 -127.3096 -123.2921 33.1873 7.0956 0.7801 -17.8319 6.9072 10.9247 33.1873 7.0956 0.7801 11.7519 -53.5435 -4.0320 108.1708 -109.5683 60.7876 -12.6403 -2.0244 -11.1983 50.2337 -11261.5767 -2879.0698 -604.2484 916.6866 388.3906 645.1482 -42.1534 11.9361 20.1826 -2339.6059 -1843.1404 -552.5442 81.4226 96.8696 -38.5464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:11,12,13,9,10,19,20,17,18,22,7,14,8,16,15,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.2,19.2,22.1/rA:36OO1NN2N2N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s7;s8;s8;s3;s9;s10;s12s13;s5;;s15;s15;s16s17;s16s18;s1s2s16;s6s14;s7;s7;s9;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322405 0.000000 8.321037 8.665217 0.000000 6.963554 7.390413 1.360051 0.000000 6.473020 6.519337 2.236246 1.319844 0.000000 14.091424 14.709728 7.726954 8.514594 9.312612 0.000000 9.119509 9.748637 1.470187 2.394579 3.572446 7.007117 0.000000 10.001932 10.634469 2.507261 3.448854 4.521573 5.479446 1.527942 0.000000 9.613193 10.223472 3.028198 3.617512 4.524844 4.914872 2.558549 1.419054 0.000000 11.385412 12.035926 3.681745 4.768299 5.824983 4.913900 2.557009 1.416351 2.443316 0.000000 9.131886 9.127211 1.473497 2.484441 2.669205 7.907839 2.574755 3.212961 3.694478 4.102186 0.000000 10.673521 11.280222 4.379916 4.993089 5.810915 3.571698 3.855162 2.455967 1.406817 2.824702 4.832815 0.000000 12.304561 12.957090 4.861019 5.888457 6.880919 3.568784 3.857355 2.457886 2.828156 1.409419 5.157174 2.458099 0.000000 11.986127 12.617252 5.149146 5.987367 6.880944 2.636173 4.370978 2.843274 2.451199 2.449254 5.470642 1.423582 1.421066 0.000000 5.057611 5.142601 3.524668 2.297518 1.428596 10.280975 4.691654 5.642742 5.485856 7.006158 4.097690 6.731891 8.029191 7.916697 0.000000 2.406534 2.443612 6.310807 4.999802 4.262535 12.543448 7.329326 8.242190 7.908666 9.637957 6.926904 9.040625 10.597411 10.335981 2.837971 0.000000 4.854116 4.308589 4.642573 3.575102 2.406379 11.257311 5.943356 6.839956 6.609823 8.183386 4.864042 7.775919 9.161640 8.987718 1.422594 2.447678 0.000000 4.187479 4.893867 4.140641 2.780852 2.538558 10.526218 4.971503 5.927745 5.736365 7.303967 5.070650 6.970575 8.318054 8.179487 1.427211 2.452905 2.460494 0.000000 3.712929 2.905558 5.926669 4.748881 3.712388 12.340690 7.143382 8.041091 7.730552 9.415839 6.253171 8.859843 10.374067 10.131309 2.453616 1.420408 1.404178 2.835020 0.000000 2.784273 3.715381 5.540027 4.181193 3.795561 11.676901 6.356395 7.279803 6.997158 8.661518 6.412347 8.161095 9.636359 9.420805 2.451126 1.422425 2.827033 1.403220 2.456563 0.000000 1.408717 1.256931 7.784839 6.463753 5.741532 13.819068 8.767238 9.663498 9.277723 11.063504 8.402824 10.360817 11.997428 11.684405 4.318674 1.481230 3.786366 3.822107 2.491049 2.541625 0.000000 13.112445 13.737153 6.551629 7.358498 8.193670 1.196038 5.811091 4.283408 3.768256 3.767031 6.783641 2.483141 2.480261 1.440135 9.189950 11.519563 10.205740 9.442565 11.315623 10.631623 12.827435 0.000000 9.850567 10.451549 2.117048 3.151832 4.230266 7.456224 1.107177 2.168374 3.460515 2.633202 2.843663 4.622131 4.039790 4.859527 5.396008 8.048848 6.597233 5.720797 7.822253 7.097493 9.486909 6.274027 0.000000 8.502781 9.365154 2.063996 2.366352 3.678977 7.449404 1.104976 2.175605 2.935061 3.212150 3.439153 4.236949 4.436900 4.855324 4.521879 6.922027 5.886573 4.483242 6.946939 5.805082 8.302203 6.268115 1.786206 0.000000 8.593313 9.178837 2.802104 3.001166 3.787519 5.735790 2.757466 2.178628 1.095788 3.436047 3.593687 2.170534 3.923941 3.443882 4.589140 6.895829 5.690192 4.809698 6.745391 6.019754 8.242695 4.650927 3.817481 2.934569 0.000000 11.835748 12.492277 3.960163 5.119145 6.189840 5.731503 2.760396 2.179298 3.438750 1.096568 4.312501 3.921266 2.169282 3.440153 7.407948 10.078015 8.591887 7.715749 9.845755 9.090396 11.515140 4.646847 2.375501 3.416852 4.344141 0.000000 9.033922 8.881337 2.126406 2.817905 2.688783 8.987867 3.293170 4.192290 4.760557 5.020413 1.104952 5.932509 6.148327 6.548827 4.034053 6.777722 4.625182 5.115861 6.006605 6.388972 8.228938 7.865503 3.338127 4.034325 4.590581 5.062812 0.000000 10.179730 10.224792 2.101170 3.364654 3.744616 7.360383 2.610959 2.939380 3.647021 3.473116 1.101008 4.615750 4.483255 4.978055 5.171383 8.006974 5.964078 6.068963 7.353252 7.436059 9.485514 6.254310 2.612272 3.660392 3.866345 3.573907 1.811486 0.000000 8.985540 8.817560 2.128462 2.793595 2.638449 7.761507 3.311844 3.631857 3.705134 4.595773 1.104518 4.701013 5.438783 5.488127 3.982293 6.722311 4.555775 5.081407 5.939372 6.348286 8.172032 6.697160 3.795323 4.110629 3.445520 5.004279 1.778437 1.805713 0.000000 10.596487 11.174829 5.070415 5.490159 6.170777 3.546786 4.734498 3.449562 2.177322 3.919117 5.498123 1.094434 3.447325 2.181254 6.946260 9.046389 7.896404 7.151161 8.887353 8.231233 10.293658 2.703364 5.592904 5.024273 2.506886 5.015675 6.589559 5.405129 5.179167 0.000000 13.362803 14.026177 5.791941 6.881267 7.878248 3.544759 4.735924 3.450794 3.922518 2.180193 5.993525 3.448422 1.094377 2.180121 9.060504 11.657083 10.189660 9.357365 11.422050 10.685434 13.063640 2.701600 4.726142 5.319928 5.018305 2.504224 6.927183 5.200448 6.325940 4.348936 0.000000 5.841677 4.992993 4.691820 3.876704 2.567992 11.255963 6.105095 6.946113 6.749765 8.223763 4.571981 7.871112 9.176954 9.026116 2.166644 3.449011 1.094496 3.442106 2.183504 3.921197 4.673012 10.220290 6.689270 6.241072 5.904390 8.611344 4.231587 5.645582 4.150915 8.010073 10.173037 0.000000 4.836524 5.857422 3.793085 2.496878 2.798264 9.945938 4.329419 5.283596 5.170362 6.622849 4.968455 6.420906 7.647861 7.567208 2.181223 3.448806 3.447667 1.093635 3.928572 2.176088 4.714288 8.848619 5.089661 3.667001 4.326113 7.015869 5.146290 5.856216 5.129899 6.677530 8.666671 4.336665 0.000000 4.055266 2.572640 6.824057 5.719037 4.588113 13.151084 8.104828 8.977159 8.639355 10.338056 6.988457 9.725198 11.272588 11.001351 3.453238 2.170029 2.182192 3.929485 1.094701 3.440939 2.670080 12.151984 8.758308 7.973567 7.655340 10.769620 6.668779 8.083204 6.595079 9.708390 12.315839 2.540050 5.023094 0.000000 2.411986 4.011036 6.222449 4.872776 4.704506 12.032799 6.849652 7.744860 7.453684 9.098522 7.236052 8.577285 10.049430 9.822851 3.448341 2.172946 3.920578 2.174943 3.440913 1.093705 2.754723 11.006883 7.589435 6.153706 6.499361 9.524271 7.266249 8.213331 7.233624 8.626315 11.086409 5.014839 2.520456 4.332352 0.000000 0.994470 2.373461 9.305362 7.949472 7.422784 14.995526 10.113923 10.988029 10.573729 12.373322 10.088205 11.607818 13.278822 12.933316 5.999505 3.255162 5.681904 5.177056 4.442013 3.774149 1.962653 14.036073 10.841955 9.493317 9.544159 12.829340 9.966934 11.144233 9.916504 11.492929 14.339879 6.615708 5.827978 4.589746 3.377428 0.000000 0.7074521 0.0815956 0.0776963 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= 234 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10046 LenP2D= 31818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.854423929392 -985.661619482708 0.192804446683 -985.966301844062 -0.304682361354 -986.083757159323 -0.117455315260 -986.137133715197 -0.053376555874 -986.181905359147 -0.044771643950 -986.188670211775 -0.006764852629 -986.190663507718 -0.001993295942 -986.190863376464 -0.000199868746 -986.190885572022 -0.000022195558 -986.190889280698 -0.000003708676 -986.191104469977 -0.000215189280 -986.191105289050 -0.000000819073 -986.191104969737 0.000000319313 -986.191105494994 -0.000000525257 -986.191105548939 -0.000000053944 -986.191105550961 -0.000000002022 -986.191105551365 -0.000000000404 -986.191105551416 -0.000000000050 -986.191105551422 -0.000000000006 -986.191105551 20 9.830224499812e+02 -5.443801019179e+03 1.902158041272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 4160749568 MDV= 3683863837 LenX= 3683863837 LenY= 3683801892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.23475921e-01 -1.90647872e+00 1.94961696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007704877 0.019361629 0.024295340 0.024880368 -0.001337321 -0.024311754 -0.010862356 -0.004947249 -0.008311765 -0.057498557 -0.000442085 -0.046242356 0.041257976 -0.014207383 0.043117368 -0.033889569 0.064670207 0.014978891 0.007470242 -0.001282990 -0.012598011 -0.001366909 -0.008844991 -0.004382016 0.004551104 0.008833345 -0.005868654 -0.007246470 0.000565028 0.006667747 0.004605509 -0.010688694 0.006365392 0.013740894 0.005899461 -0.011999981 -0.010680900 -0.011376953 0.012485700 -0.007717116 0.014612222 0.003776595 0.007984114 -0.002285868 0.004495554 0.002036846 0.006045478 0.003445507 0.010669040 -0.005007539 -0.011860236 -0.000062828 0.009680951 0.010798344 0.001946935 -0.011295699 -0.010545461 -0.013510106 0.001552589 0.014793294 -0.003848430 -0.007943157 -0.003387488 0.028635819 -0.055279644 -0.012882097 -0.000971642 -0.004164878 0.004391491 0.001928558 0.001403658 -0.004605759 0.004222253 -0.001964715 -0.002552649 -0.001928730 -0.005856357 0.001575883 0.005055057 0.000338252 0.001998246 -0.004247636 -0.003826977 -0.000726253 -0.004808039 0.002418518 0.010929698 -0.000313919 0.005287881 -0.000934900 -0.004183218 0.002724463 0.002568311 -0.002273430 -0.004927458 -0.002051147 -0.004612618 -0.001235657 0.003346874 0.005482098 0.003242932 -0.002817125 0.005024851 0.005272683 -0.000642342 0.008235688 0.005006317 -0.003310239 0.064670207 0.015237237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -986.232193594606 -986.232234743958 -0.000041149352 -986.232234840580 -0.000000096622 -986.232234834601 0.000000005979 -986.232234930986 -0.000000096385 -986.232234937037 -0.000000006051 -986.232234937406 -0.000000000369 -986.232234937513 -0.000000000107 -986.232234937499 0.000000000014 -986.232234937 9 9.814719317674e+02 -5.314601872709e+03 1.838423827880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 4160749568 MDV= 3683863837 LenX= 3683863837 LenY= 3683801892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805387 -18.759358 -14.087449 -14.084208 -14.030964 -14.028379 -10.032504 -9.971741 -9.971529 -9.960601 -9.955159 -9.950889 -9.948622 -9.947450 -9.947308 -9.943762 -9.940662 -9.927797 -9.919143 -9.918024 -9.913804 -9.913630 -1.009351 -0.999828 -0.928268 -0.872300 -0.850373 -0.818453 -0.790193 -0.750099 -0.721892 -0.714762 -0.691195 -0.687551 -0.673161 -0.615374 -0.589664 -0.588008 -0.559786 -0.549680 -0.525968 -0.522261 -0.493150 -0.474689 -0.470437 -0.460361 -0.444592 -0.433223 -0.425269 -0.415780 -0.409944 -0.404601 -0.396160 -0.394384 -0.393060 -0.385991 -0.382890 -0.372181 -0.370864 -0.359808 -0.356141 -0.342925 -0.338102 -0.326664 -0.326365 -0.321534 -0.312299 -0.308568 -0.306691 -0.272464 -0.265388 -0.262589 -0.252390 -0.238128 -0.229618 -0.208771 -0.201913 -0.107528 -0.098440 -0.075241 -0.061393 -0.043479 -0.025851 0.006453 0.018923 0.043059 0.058576 0.063390 0.070718 0.080037 0.085800 0.088869 0.098261 0.107918 0.110017 0.116688 0.121080 0.128130 0.135122 0.142095 0.147207 0.152237 0.153686 0.156503 0.162844 0.167346 0.175375 0.182253 0.192654 0.200802 0.206549 0.207527 0.220285 0.228259 0.238521 0.240873 0.248669 0.255767 0.259252 0.262785 0.275568 0.278720 0.282949 0.287903 0.293617 0.303050 0.306612 0.318623 0.324674 0.325935 0.331222 0.333185 0.337069 0.342510 0.348889 0.357468 0.361531 0.368664 0.373795 0.376559 0.379489 0.382948 0.386654 0.387887 0.393086 0.397180 0.401366 0.410106 0.420751 0.424292 0.427633 0.428471 0.438690 0.445725 0.461088 0.467883 0.478216 0.487589 0.489934 0.496470 0.503768 0.505612 0.526360 0.536513 0.576565 0.598157 0.601899 0.601989 0.609052 0.614754 0.621236 0.631516 0.635903 0.640744 0.650645 0.661513 0.672542 0.684508 0.692553 0.702146 0.713729 0.723007 0.749670 0.763898 0.794673 0.818917 0.834018 0.834956 0.841240 0.855838 0.862020 0.884302 0.901804 0.912655 0.926081 0.939574 0.956503 0.967600 0.982571 0.993151 1.000613 1.018152 1.042501 1.059189 1.059973 1.065456 1.083934 1.095700 1.122769 1.148281 1.154335 1.167056 1.188257 1.198524 1.250950 1.277258 1.310302 1.334560 1.354266 1.371464 1.434027 1.459146 1.479069 1.511533 1.581719 1.724134 22.249524 22.253679 22.474689 22.481181 22.522807 22.537061 22.558111 22.566913 22.571794 22.612248 22.637586 22.642538 22.693386 22.714035 22.744201 22.767783 31.340255 31.470401 31.491403 31.562366 41.463971 41.548319 29.116321 29.117266 22.047289 22.046513 22.045241 22.048126 15.956968 15.956659 15.955532 15.947744 15.955488 15.955589 15.954738 15.954714 15.957202 15.954564 15.954337 15.954046 15.954497 15.954603 15.954245 15.954510 2.503250 2.070293 2.847334 1.951132 2.157475 1.593532 1.566128 1.657364 1.751568 1.613875 1.543329 1.624780 1.744756 1.720287 1.538458 1.654860 1.518115 1.808653 1.235162 1.558496 1.290072 1.436117 1.301680 1.748487 1.354218 1.269816 1.708709 1.305505 1.217367 1.562614 1.850997 1.460486 1.373305 1.208175 1.178555 1.189107 1.179622 1.571134 1.704921 1.412893 2.010516 1.339087 1.824152 1.274528 1.966946 1.488913 1.498221 2.186896 1.195849 1.588683 1.360936 1.166221 2.462528 1.982826 1.710842 1.872441 1.608479 1.391742 2.011102 1.519088 1.875250 1.798767 2.020874 1.576725 1.373466 1.289121 1.635598 1.571435 1.465158 1.197403 1.376457 1.537918 1.862019 1.169676 1.460800 1.376945 1.389674 1.555459 1.905648 1.554961 1.387070 1.429133 1.383473 1.310892 1.747929 1.194154 1.832715 1.745678 1.370595 1.411512 1.296309 1.399406 1.659115 1.793627 1.560251 1.251528 1.587702 1.531800 1.447650 1.320368 1.765789 1.837036 1.414765 1.964842 1.500195 2.031949 1.346151 1.402469 1.713345 1.920307 1.917907 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0.51211 0.23770 0.51202 0.22537 0.51051 0.21813 0.51167 0.21626 0.47304 0.14469 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.444588 -0.256734 -0.054282 -0.023199 -0.158075 -0.013663 -0.540273 0.501150 -0.354240 -0.417532 -0.617589 -0.362266 -0.360366 0.396329 0.182883 0.255199 -0.348512 -0.296890 -0.338855 -0.313237 0.108174 -0.250730 0.231547 0.264718 0.259523 0.241601 0.260061 0.225720 0.263336 0.261790 0.260512 0.250190 0.262612 0.271353 0.272070 0.382263 0.00000 -7.27038058e-01 -1.21490592e+00 -1.26428956e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8479 -3.0880 -3.2135 4.8246 -175.4490 -121.8195 -127.9111 28.7368 9.1229 -4.4581 -33.7225 19.9071 13.8154 28.7368 9.1229 -4.4581 204.8654 32.0244 -56.3639 54.7110 -90.0793 -227.9204 32.0966 3.1583 -24.6173 -1.9132 -18693.0100 -1389.6489 -748.5274 1725.6673 680.0873 202.9800 -99.9333 376.8186 -95.1371 -2836.1442 -2942.2521 -360.9836 -395.7029 177.9590 72.6355 0 -986.2322349 5.483E-9 8.698E-6 -25.0718601,14.8004219,10.2714382,21.3651395,6.7826176,-3.3144828 C01 [X(C16H14N4O2)] -0.7270381 -1.2149059 -1.2642896 @ 0.000006158 -0.000011256 0.000015700 -0.000004718 -0.000001076 0.000000863 -0.000012803 -0.000022299 0.000001766 0.000015243 -0.000006787 0.000010383 -0.000022056 0.000003360 -0.000014807 0.000000554 0.000000020 -0.000006934 -0.000009675 0.000005869 0.000018545 0.000006079 -0.000015120 -0.000010555 0.000004771 -0.000006371 -0.000018591 -0.000012276 -0.000003158 0.000010547 0.000004031 0.000008255 0.000004672 -0.000007990 0.000008731 0.000004983 0.000000527 0.000001390 -0.000001120 -0.000000109 -0.000003775 -0.000006060 -0.000024531 0.000023482 -0.000016399 -0.000002881 -0.000007715 0.000007286 0.000026733 -0.000002102 0.000006771 0.000009252 -0.000001982 -0.000000760 0.000002143 0.000003935 0.000002302 0.000001934 -0.000004804 0.000009553 0.000011795 0.000015995 -0.000015047 0.000000994 0.000005341 0.000004667 0.000007441 0.000005136 -0.000012041 0.000010729 0.000000988 0.000007673 0.000002832 0.000005838 0.000002861 0.000000780 -0.000000527 -0.000000234 -0.000007129 -0.000001642 -0.000000731 -0.000000762 -0.000005898 0.000002283 -0.000001518 0.000007242 -0.000000340 0.000002803 -0.000000119 -0.000003016 0.000000786 -0.000002968 -0.000002689 -0.000004102 0.000000637 0.000002348 0.000007678 0.000004031 0.000000851 -0.000001816 -0.000000223 0.000002904 -0.000005662 -0.000003538 -0.000004522 -0.000005234 0.000001111 -0.000003113 280.1967999999998 AuxInfo=1/0/N:11,12,13,9,10,19,20,17,18,22,7,14,8,16,15,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.2,19.2,22.1/rA:36OO1NN2N2N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s7;s8;s8;s3;s9;s10;s12s13;s5;;s15;s15;s16s17;s16s18;s1s2s16;s6s14;s7;s7;s9;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000047666 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:11,12,13,9,10,19,20,17,18,22,7,14,8,16,15,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.2,19.2,22.1/rA:36OO1NN2N2N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s7;s8;s8;s3;s9;s10;s12s13;s5;;s15;s15;s16s17;s16s18;s1s2s16;s6s14;s7;s7;s9;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5960.inp" -scrdir="/scratch/" chk=000047666-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 000047666 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000038 0.093113 0.028844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.791247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.4739138250 248 584 248 77 77 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:11,12,13,9,10,19,20,17,18,22,7,14,8,16,15,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.2,19.2,22.1/rA:36OO1NN2N2N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s7;s8;s8;s3;s9;s10;s12s13;s5;;s15;s15;s16s17;s16s18;s1s2s16;s6s14;s7;s7;s9;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322405 0.000000 8.321037 8.665217 0.000000 6.963554 7.390413 1.360050 0.000000 6.473020 6.519336 2.236245 1.319844 0.000000 14.091423 14.709727 7.726954 8.514593 9.312612 0.000000 9.119509 9.748637 1.470188 2.394579 3.572446 7.007116 0.000000 10.001932 10.634469 2.507262 3.448854 4.521573 5.479445 1.527942 0.000000 9.613193 10.223471 3.028198 3.617511 4.524844 4.914873 2.558548 1.419054 0.000000 11.385412 12.035926 3.681746 4.768299 5.824983 4.913900 2.557009 1.416351 2.443316 0.000000 9.131886 9.127211 1.473497 2.484441 2.669205 7.907839 2.574755 3.212960 3.694477 4.102186 0.000000 10.673521 11.280221 4.379916 4.993089 5.810915 3.571698 3.855162 2.455967 1.406818 2.824702 4.832815 0.000000 12.304561 12.957089 4.861019 5.888456 6.880918 3.568785 3.857355 2.457885 2.828156 1.409418 5.157173 2.458099 0.000000 11.986127 12.617251 5.149146 5.987366 6.880944 2.636173 4.370978 2.843273 2.451199 2.449254 5.470642 1.423582 1.421066 0.000000 5.057610 5.142600 3.524668 2.297519 1.428597 10.280975 4.691655 5.642743 5.485856 7.006159 4.097691 6.731891 8.029191 7.916697 0.000000 2.406534 2.443612 6.310806 4.999802 4.262535 12.543448 7.329326 8.242190 7.908666 9.637957 6.926905 9.040625 10.597411 10.335981 2.837970 0.000000 4.854117 4.308589 4.642572 3.575102 2.406379 11.257310 5.943356 6.839956 6.609822 8.183386 4.864041 7.775920 9.161639 8.987718 1.422594 2.447678 0.000000 4.187479 4.893867 4.140641 2.780852 2.538558 10.526218 4.971503 5.927745 5.736364 7.303967 5.070650 6.970575 8.318054 8.179487 1.427210 2.452906 2.460494 0.000000 3.712928 2.905558 5.926668 4.748881 3.712387 12.340689 7.143382 8.041091 7.730551 9.415839 6.253171 8.859843 10.374067 10.131308 2.453616 1.420407 1.404178 2.835019 0.000000 2.784272 3.715381 5.540027 4.181194 3.795561 11.676901 6.356396 7.279803 6.997158 8.661519 6.412347 8.161095 9.636359 9.420805 2.451126 1.422425 2.827034 1.403220 2.456562 0.000000 1.408717 1.256930 7.784839 6.463754 5.741532 13.819068 8.767238 9.663499 9.277723 11.063504 8.402825 10.360818 11.997428 11.684405 4.318673 1.481231 3.786367 3.822108 2.491049 2.541625 0.000000 13.112445 13.737153 6.551630 7.358498 8.193671 1.196037 5.811091 4.283409 3.768257 3.767031 6.783641 2.483141 2.480261 1.440136 9.189950 11.519563 10.205740 9.442565 11.315623 10.631624 12.827436 0.000000 9.850567 10.451549 2.117049 3.151832 4.230266 7.456223 1.107176 2.168374 3.460515 2.633202 2.843663 4.622131 4.039789 4.859526 5.396008 8.048849 6.597233 5.720797 7.822253 7.097493 9.486909 6.274027 0.000000 8.502781 9.365153 2.063997 2.366352 3.678976 7.449404 1.104976 2.175605 2.935060 3.212150 3.439153 4.236949 4.436899 4.855323 4.521880 6.922027 5.886572 4.483242 6.946939 5.805082 8.302203 6.268116 1.786205 0.000000 8.593312 9.178837 2.802104 3.001166 3.787518 5.735790 2.757466 2.178629 1.095788 3.436047 3.593687 2.170535 3.923941 3.443883 4.589140 6.895829 5.690192 4.809698 6.745390 6.019754 8.242695 4.650928 3.817481 2.934569 0.000000 11.835748 12.492277 3.960164 5.119145 6.189840 5.731503 2.760396 2.179298 3.438750 1.096568 4.312501 3.921266 2.169281 3.440152 7.407949 10.078015 8.591887 7.715749 9.845754 9.090396 11.515140 4.646847 2.375501 3.416852 4.344141 0.000000 9.033922 8.881336 2.126406 2.817904 2.688783 8.987867 3.293170 4.192291 4.760557 5.020414 1.104953 5.932509 6.148327 6.548827 4.034054 6.777722 4.625181 5.115861 6.006605 6.388972 8.228938 7.865504 3.338128 4.034325 4.590581 5.062813 0.000000 10.179730 10.224792 2.101170 3.364653 3.744616 7.360382 2.610958 2.939380 3.647021 3.473117 1.101008 4.615750 4.483255 4.978055 5.171383 8.006974 5.964078 6.068962 7.353252 7.436060 9.485514 6.254311 2.612272 3.660392 3.866345 3.573907 1.811487 0.000000 8.985540 8.817559 2.128461 2.793594 2.638448 7.761507 3.311844 3.631856 3.705134 4.595774 1.104517 4.701013 5.438782 5.488127 3.982293 6.722310 4.555774 5.081406 5.939371 6.348285 8.172031 6.697160 3.795323 4.110628 3.445520 5.004279 1.778437 1.805713 0.000000 10.596487 11.174829 5.070416 5.490159 6.170777 3.546785 4.734498 3.449561 2.177323 3.919116 5.498123 1.094434 3.447325 2.181254 6.946261 9.046390 7.896404 7.151161 8.887353 8.231234 10.293658 2.703363 5.592904 5.024273 2.506886 5.015675 6.589560 5.405129 5.179167 0.000000 13.362803 14.026177 5.791941 6.881266 7.878247 3.544759 4.735923 3.450794 3.922518 2.180192 5.993525 3.448421 1.094377 2.180121 9.060505 11.657082 10.189659 9.357364 11.422049 10.685434 13.063640 2.701601 4.726141 5.319927 5.018305 2.504223 6.927183 5.200448 6.325940 4.348936 0.000000 5.841677 4.992993 4.691819 3.876705 2.567992 11.255962 6.105095 6.946113 6.749765 8.223763 4.571981 7.871112 9.176954 9.026116 2.166645 3.449011 1.094496 3.442107 2.183504 3.921197 4.673012 10.220290 6.689271 6.241072 5.904389 8.611344 4.231587 5.645582 4.150915 8.010073 10.173037 0.000000 4.836524 5.857422 3.793085 2.496878 2.798264 9.945938 4.329419 5.283596 5.170362 6.622849 4.968456 6.420906 7.647861 7.567208 2.181223 3.448806 3.447667 1.093636 3.928572 2.176088 4.714288 8.848620 5.089661 3.667001 4.326112 7.015869 5.146291 5.856216 5.129899 6.677531 8.666670 4.336666 0.000000 4.055266 2.572640 6.824056 5.719037 4.588113 13.151083 8.104828 8.977158 8.639354 10.338056 6.988457 9.725198 11.272588 11.001351 3.453238 2.170028 2.182193 3.929485 1.094701 3.440939 2.670080 12.151985 8.758308 7.973567 7.655340 10.769620 6.668778 8.083203 6.595078 9.708391 12.315838 2.540050 5.023094 0.000000 2.411986 4.011036 6.222449 4.872777 4.704506 12.032799 6.849652 7.744860 7.453683 9.098522 7.236053 8.577285 10.049430 9.822851 3.448340 2.172946 3.920578 2.174943 3.440913 1.093705 2.754723 11.006883 7.589435 6.153706 6.499361 9.524271 7.266249 8.213331 7.233624 8.626315 11.086409 5.014840 2.520457 4.332352 0.000000 0.994471 2.373460 9.305362 7.949472 7.422784 14.995526 10.113923 10.988030 10.573728 12.373322 10.088205 11.607818 13.278822 12.933316 5.999504 3.255162 5.681904 5.177056 4.442012 3.774148 1.962652 14.036074 10.841955 9.493317 9.544159 12.829341 9.966934 11.144232 9.916504 11.492930 14.339879 6.615708 5.827978 4.589746 3.377428 0.000000 C16H14N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:11,12,13,9,10,19,20,17,18,22,7,14,8,16,15,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.2,19.2,22.1/rA:36OO1NN2N2N1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;s3;s4;;s3;s7;s8;s8;s3;s9;s10;s12s13;s5;;s15;s15;s16s17;s16s18;s1s2s16;s6s14;s7;s7;s9;s10;s11;s11;s11;s12;s13;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7074521 0.0815956 0.0776963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10046 LenP2D= 31818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.881945332006 -985.248993614396 0.632951717610 -985.713367556945 -0.464373942549 -985.932315938935 -0.218948381990 -986.194410085529 -0.262094146594 -986.219081415456 -0.024671329928 -986.229851590405 -0.010770174948 -986.231839986859 -0.001988396454 -986.232064659345 -0.000224672486 -986.232114252104 -0.000049592759 -986.232118332677 -0.000004080573 -986.232240348119 -0.000122015441 -986.232240366470 -0.000000018352 -986.232240653460 -0.000000286990 -986.232240783781 -0.000000130321 -986.232240826340 -0.000000042559 -986.232240830350 -0.000000004010 -986.232240830530 -0.000000000180 -986.232240830601 -0.000000000071 -986.232240830609 -0.000000000007 -986.232240831 20 9.814718135146e+02 -5.314601726658e+03 1.838423758488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409016. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.38D+03 3.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 5.42D+02 4.95D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.84D+00 1.19D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.71D-03 4.17D-03. 92 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.09D-07 6.20D-05. 15 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.13D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.99D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.249 -27.754 171.247 -3.223 2.073 148.544 786.231 -73.421 333.692 -43.712 14.499 306.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2711.700S 2017-05-14T03:39:11.000+02:00 -18.80539 -18.75936 -14.08744 -14.08421 -14.03096 -14.02838 -10.03250 -9.97175 -9.97153 -9.96060 -9.95516 -9.95089 -9.94863 -9.94745 -9.94731 -9.94377 -9.94067 -9.92780 -9.91915 -9.91803 -9.91381 -9.91363 -1.00935 -0.99983 -0.92827 -0.87230 -0.85037 -0.81846 -0.79020 -0.75010 -0.72189 -0.71476 -0.69120 -0.68755 -0.67316 -0.61537 -0.58967 -0.58801 -0.55978 -0.54968 -0.52597 -0.52226 -0.49316 -0.47469 -0.47044 -0.46036 -0.44459 -0.43322 -0.42527 -0.41578 -0.40995 -0.40460 -0.39616 -0.39438 -0.39306 -0.38599 -0.38289 -0.37218 -0.37086 -0.35981 -0.35614 -0.34293 -0.33810 -0.32667 -0.32636 -0.32154 -0.31230 -0.30857 -0.30669 -0.27246 -0.26539 -0.26259 -0.25239 -0.23812 -0.22962 -0.20877 -0.20191 -0.10752 -0.09844 -0.07524 -0.06139 -0.04348 -0.02585 0.00645 0.01892 0.04306 0.05856 0.06338 0.07071 0.08004 0.08580 0.08887 0.09825 0.10792 0.11001 0.11665 0.12108 0.12813 0.13513 0.14210 0.14720 0.15224 0.15368 0.15651 0.16285 0.16735 0.17537 0.18225 0.19265 0.20080 0.20655 0.20754 0.22026 0.22823 0.23852 0.24086 0.24867 0.25575 0.25925 0.26277 0.27557 0.27872 0.28295 0.28790 0.29360 0.30303 0.30659 0.31862 0.32469 0.32593 0.33123 0.33318 0.33707 0.34251 0.34887 0.35748 0.36152 0.36866 0.37377 0.37658 0.37950 0.38293 0.38665 0.38784 0.39310 0.39718 0.40138 0.41009 0.42071 0.42429 0.42763 0.42846 0.43867 0.44571 0.46109 0.46787 0.47820 0.48758 0.48996 0.49649 0.50378 0.50562 0.52636 0.53651 0.57657 0.59814 0.60190 0.60200 0.60905 0.61478 0.62125 0.63153 0.63590 0.64080 0.65065 0.66151 0.67257 0.68451 0.69256 0.70215 0.71373 0.72304 0.74969 0.76391 0.79467 0.81892 0.83403 0.83497 0.84123 0.85584 0.86200 0.88431 0.90179 0.91265 0.92608 0.93956 0.95649 0.96759 0.98256 0.99314 1.00060 1.01815 1.04254 1.05919 1.05998 1.06545 1.08391 1.09570 1.12274 1.14826 1.15433 1.16706 1.18825 1.19851 1.25096 1.27725 1.31031 1.33455 1.35427 1.37149 1.43404 1.45918 1.47908 1.51155 1.58172 1.72413 22.24952 22.25368 22.47469 22.48118 22.52280 22.53706 22.55810 22.56690 22.57179 22.61224 22.63759 22.64254 22.69338 22.71402 22.74420 22.76778 31.34026 31.47040 31.49141 31.56237 41.46397 41.54832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.444594 -0.256720 -0.054293 -0.023143 -0.158085 -0.013670 -0.540297 0.501182 -0.354336 -0.417437 -0.617556 -0.362264 -0.360417 0.396351 0.182872 0.255269 -0.348496 -0.296885 -0.338905 -0.313200 0.108125 -0.250728 0.231541 0.264714 0.259517 0.241578 0.260061 0.225726 0.263317 0.261790 0.260529 0.250183 0.262591 0.271379 0.272037 0.382265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.062329 -0.256720 -0.054293 -0.023143 -0.158085 -0.013670 -0.044042 0.501182 -0.094819 -0.175859 0.131549 -0.100474 -0.099888 0.396351 0.182872 0.255269 -0.098313 -0.034294 -0.067526 -0.041163 0.108125 -0.250728 0.00000 -6.91694489e-01 1.41878129e+00 1.05425974e+00 4.30249207e+02 -2.77541929e+01 1.71246848e+02 -3.22325276e+00 2.07344495e+00 1.48543635e+02 -1.1471 -0.0005 -0.0001 0.0005 3.0994 4.8783 10.6757 20.0850 26.3669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5474 20.0289 26.3416 51.4396 62.0701 69.3457 77.7430 106.9864 121.5222 132.0338 160.6397 182.0715 211.7422 228.4487 256.7624 270.1602 332.0342 350.3058 371.7509 388.1965 402.4425 413.0400 420.2779 455.6386 476.9594 515.8058 520.9659 545.9861 556.6770 573.8365 588.9451 624.6711 632.1475 645.1845 689.3067 695.9760 733.3738 751.8108 769.3303 805.3355 829.4684 853.3805 856.5047 859.0803 878.7487 895.1454 957.8262 982.3002 991.4803 994.4703 995.4300 1000.9584 1013.3616 1015.3051 1046.8082 1096.5451 1112.3076 1121.2157 1146.7544 1163.7555 1169.2544 1187.7697 1203.3330 1205.2336 1216.1357 1285.4921 1300.1375 1309.9850 1319.6887 1326.7924 1336.9203 1344.0861 1380.2800 1383.6381 1412.6784 1427.1209 1433.6293 1438.6696 1453.4449 1480.7727 1488.7941 1499.9220 1567.0452 1570.8547 1613.9058 1619.4639 1638.3323 2180.0444 2988.5141 2992.2726 3058.6437 3071.3462 3122.4690 3129.3184 3139.6773 3151.2907 3159.1158 3163.8360 3167.8018 3171.3254 3180.0675 3532.2485 7.6097 5.3465 3.9635 6.5555 4.1016 5.7170 6.1231 1.6411 2.2510 7.4914 6.3700 5.7363 5.1803 5.4082 5.4544 5.0019 5.2981 4.8698 2.4584 6.0901 2.8637 3.0310 5.0206 6.0386 7.2414 3.0018 4.8726 7.4553 4.4380 4.1313 1.2434 5.2136 6.4489 5.8514 3.6231 4.0720 4.6745 4.3846 4.5766 4.1996 4.2941 1.6864 1.2458 1.2827 1.7186 5.0714 1.7104 1.5141 1.4255 1.3819 3.9637 1.3568 2.9886 2.7996 1.9698 1.3171 1.3001 1.4117 1.6443 1.7010 1.5975 1.7628 1.9611 2.1119 2.7041 1.9406 1.5177 1.7254 2.5457 2.5118 2.3898 2.9542 4.3145 2.9820 2.8071 4.1445 1.2971 1.0529 1.1015 1.2235 2.1260 2.4312 7.6074 6.6480 6.3341 6.1624 8.4865 12.6313 1.0516 1.0437 1.0989 1.1000 1.1016 1.0896 1.0891 1.0880 1.0877 1.0958 1.0973 1.0970 1.0969 1.0641 0.0005 0.0013 0.0016 0.0102 0.0093 0.0162 0.0218 0.0111 0.0196 0.0769 0.0968 0.1120 0.1368 0.1663 0.2119 0.2151 0.3441 0.3521 0.2002 0.5407 0.2733 0.3047 0.5225 0.7386 0.9706 0.4705 0.7792 1.3094 0.8103 0.8015 0.2541 1.1986 1.5183 1.4351 1.0143 1.1621 1.4813 1.4602 1.5959 1.6047 1.7407 0.7236 0.5385 0.5577 0.7819 2.3942 0.9245 0.8608 0.8256 0.8052 2.3140 0.8009 1.8082 1.7003 1.2718 0.9331 0.9477 1.0456 1.2740 1.3573 1.2868 1.4653 1.6731 1.8074 2.3563 1.8894 1.5115 1.7445 2.6122 2.6052 2.5167 3.1445 4.8430 3.3636 3.3006 4.9733 1.5707 1.2839 1.3709 1.5806 2.7765 3.2226 11.0066 9.6653 9.7205 9.5223 13.4209 35.3694 5.5338 5.5058 6.0573 6.1138 6.3283 6.2865 6.3255 6.3661 6.3956 6.4628 6.4878 6.5001 6.5358 7.8224 0.8534 0.9912 0.4291 0.2485 1.7707 0.9969 0.5468 1.1424 2.8775 5.2969 1.6103 0.1370 0.3519 4.5248 2.5655 0.4216 5.2947 7.0283 1.3514 1.5331 0.6964 1.7691 3.8200 16.6999 17.4943 37.9898 47.0004 1.7215 3.0901 35.5829 73.1001 5.4265 6.4345 9.1791 76.6083 6.9187 3.1564 2.2417 9.3092 13.3760 13.3538 40.8695 0.0226 5.0656 60.7256 23.9669 23.6055 3.4473 0.3945 5.3149 159.9698 0.1422 21.4372 222.2603 126.4128 2.4607 11.3625 19.2699 240.4983 62.2191 17.6352 1.0430 1.5153 5.9969 2.1716 124.4083 13.3542 45.6892 178.3545 179.4878 366.0258 120.9237 9.2880 4.2484 11.1799 14.7504 57.7245 27.4740 10.8365 101.0909 9.7500 19.2376 48.5917 0.7995 143.0735 12.6141 431.2406 38.7285 24.0800 54.5702 5.7856 15.6924 13.6900 9.2424 5.2596 1.5629 1.0312 9.6278 0.4001 7.6522 1.3167 56.7210 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.12 0.08 0.03 0.13 0.17 0.07 0.01 -0.17 -0.07 0.03 -0.12 -0.05 0.04 -0.09 -0.03 -0.26 0.19 0.06 0.03 -0.14 -0.05 -0.03 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