Gaussian 09 GINC-KIMIK2034 CBGUSER 000104182 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1885999999999 0 1 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,4,5,8,2,6,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3/rA:37NCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s3s6;s2;s6;s7;s8;s8;s9;s10s13;s1;s11;s12;s16s17;s2;s3;s4;s4;s5;s5;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20709.inp" -scrdir="/scratch/" chk=000104182.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104182 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 3 15 25 4 6 8 19 5 7 20 5 21 22 23 24 7 9 10 11 12 13 26 14 27 16 28 17 29 14 30 31 32 33 34 18 35 18 36 37 1.4667 1.4531 1.0203 1.5422 1.5266 1.5237 1.1008 1.5342 1.5149 1.0992 1.524 1.0977 1.0978 1.0938 1.0999 1.4105 1.4084 1.4071 1.391 1.391 1.395 1.0877 1.3932 1.0877 1.3949 1.0866 1.3949 1.0862 1.3894 1.086 1.0859 1.0959 1.0952 1.0939 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 15 4 4 4 6 6 8 1 1 1 5 5 7 2 2 2 5 5 21 3 3 3 4 4 23 2 2 7 3 3 6 2 2 11 6 6 13 7 7 14 8 8 16 8 8 17 9 9 14 10 10 13 1 1 1 32 32 33 11 11 18 12 12 18 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 15 25 25 6 8 19 8 19 19 5 7 20 7 20 20 5 21 22 21 22 22 4 23 24 23 24 24 7 9 9 6 10 10 11 12 12 13 26 26 14 27 27 16 28 28 17 29 29 14 30 30 13 31 31 32 33 34 33 34 34 18 35 35 18 36 36 17 37 37 110.5734 108.8335 108.7683 113.9508 108.9739 106.9283 114.2486 104.2981 107.9258 110.3497 110.6915 109.2437 111.2819 107.3554 107.8062 111.1009 109.4937 110.9512 109.5535 109.6436 105.9621 110.9635 113.8032 108.481 110.6937 108.1321 104.3947 121.6806 119.5587 118.6308 121.9354 118.5866 119.4758 119.7326 119.7214 120.546 121.1635 120.5915 118.2422 120.9289 120.1713 118.8986 119.7301 120.9393 119.3304 119.7274 121.8446 118.4114 119.9476 119.9731 120.0781 119.8061 120.0561 120.1353 108.5409 112.8335 112.4074 106.8548 105.5496 110.2223 119.9993 120.001 119.9996 119.9921 120.0163 119.9906 120.0049 120.0019 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 15 15 15 25 25 25 3 3 3 25 25 25 6 6 6 8 8 8 19 19 19 4 4 8 8 19 19 4 4 6 6 19 19 1 1 1 7 7 7 20 20 20 1 1 5 5 20 20 2 2 2 21 21 21 22 22 22 2 2 9 9 2 2 7 7 3 3 6 6 2 2 12 12 2 2 11 11 6 6 26 26 7 7 27 27 8 8 28 28 8 8 29 29 9 9 30 30 11 11 35 35 12 12 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 3 3 3 3 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 18 5 7 20 5 7 20 32 33 34 32 33 34 5 21 22 5 21 22 5 21 22 7 9 7 9 7 9 11 12 11 12 11 12 4 23 24 4 23 24 4 23 24 6 10 6 10 6 10 3 23 24 3 23 24 3 23 24 3 10 3 10 13 26 13 26 14 27 14 27 16 28 16 28 17 29 17 29 14 30 14 30 13 31 13 31 18 35 18 35 18 36 18 36 10 31 10 31 17 37 17 37 16 37 16 37 55.9373 179.5722 -61.8676 175.3517 -61.0133 57.5468 164.5513 46.3196 -79.0811 45.0975 -73.1341 161.4651 -39.7402 -160.8819 82.5081 -168.6382 70.22 -46.39 74.9477 -46.1941 -162.8041 10.5775 -173.6223 136.7546 -47.4452 -105.6542 70.1459 -90.0128 89.9998 141.2548 -38.7326 25.762 -154.2254 71.0062 -54.628 -170.3447 -52.286 -177.9203 66.363 -170.033 64.3327 -51.384 -100.1859 79.2685 22.9108 -157.6348 140.3847 -40.1609 61.8523 -170.7937 -57.0071 -177.0411 -49.6871 64.0995 -61.1514 66.2025 179.9892 -2.2137 178.3367 -178.0516 2.4988 -178.2975 1.0778 -2.3692 177.0061 179.3509 -0.2504 -1.181 179.2177 -179.9822 0.1389 0.0051 -179.8738 179.9834 -1.5237 -0.0039 178.489 0.8585 -179.5491 -178.5311 1.0614 -0.3578 -179.7781 179.2485 -0.1718 -0.0036 -179.9451 179.8773 -0.0641 0.0013 179.6566 -178.5432 1.1122 0.5268 179.9466 -179.0653 0.3545 0.001 -179.9019 179.9424 0.0395 0.0002 179.9031 -179.6553 0.2476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9896 LenP2D= 32725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00440 0.00525 0.00672 0.00772 0.01052 0.01238 0.01528 0.01747 0.02056 0.02079 0.02089 0.02151 0.02156 0.02158 0.02160 0.02168 0.02172 0.02181 0.02185 0.02187 0.02202 0.02260 0.02290 0.02978 0.03053 0.04106 0.04851 0.04937 0.05116 0.05699 0.06012 0.06241 0.06726 0.07031 0.07544 0.07840 0.08043 0.08102 0.10575 0.12159 0.13981 0.15685 0.15907 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16040 0.16128 0.16272 0.17363 0.19510 0.21993 0.22001 0.22003 0.22530 0.22676 0.23395 0.24532 0.24753 0.26027 0.27533 0.28375 0.28732 0.29766 0.30514 0.30882 0.33610 0.33699 0.33860 0.33945 0.34018 0.34127 0.34282 0.34384 0.34472 0.35043 0.35092 0.35167 0.35233 0.35265 0.35274 0.35279 0.35287 0.35331 0.37572 0.39154 0.39707 0.41158 0.42259 0.42710 0.43967 0.44311 0.45712 0.45913 0.46389 0.46477 0.46974 0.47008 0.48990 RFO step: Lambda=-1.39814081D-07. 1 2 0.00113592 0.00000081 0.00000079 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.81868 2.78532 1.94167 2.93910 2.91008 2.89311 2.10186 2.92391 2.88893 2.11697 2.90750 2.08992 2.08940 2.09039 2.09561 2.68959 2.68348 2.68106 2.67722 2.68352 2.66400 2.07184 2.66418 2.07536 2.67373 2.07441 2.66644 2.07265 2.67388 2.07101 2.07059 2.08698 2.11361 2.08862 2.66996 2.07144 2.67574 2.07159 2.07106 2.01807 1.93940 1.96613 1.95737 1.92583 1.86822 1.98027 1.85426 1.87082 1.93345 1.89817 1.91910 1.93538 1.89145 1.88575 1.94281 1.90071 1.91244 1.94254 1.88569 1.87839 1.91716 1.91931 1.90297 1.92540 1.93008 1.86827 2.12964 2.08217 2.06974 2.13041 2.06700 2.08557 2.10996 2.10479 2.06767 2.12163 2.07384 2.08768 2.11976 2.07405 2.08928 2.11134 2.08207 2.08977 2.10814 2.08095 2.09406 2.09019 2.09436 2.09862 2.07946 2.10124 2.10246 1.91011 1.98769 1.92769 1.88938 1.87061 1.87430 2.09526 2.09264 2.09529 2.09896 2.09180 2.09243 2.08501 2.09914 2.09904 1.35301 -2.79889 -0.73727 -2.66074 -0.52944 1.53218 3.03214 0.91497 -1.19563 0.77565 -1.34152 2.83107 -0.76335 -2.91143 1.32136 -2.98939 1.14572 -0.90467 1.26371 -0.88437 -2.93476 0.25127 -2.95273 2.44794 -0.75606 -1.78421 1.29498 -1.86559 1.23342 2.20426 -0.97992 0.16288 -3.02129 1.19026 -0.93195 -2.97538 -0.91913 -3.04134 1.19842 -2.98617 1.17481 -0.86862 -1.71361 1.40631 0.41651 -2.74676 2.48699 -0.67627 1.12786 -3.03676 -0.97335 -3.03139 -0.91283 1.15058 -0.97271 1.14586 -3.07392 -0.08407 3.07942 3.11950 -0.00019 -3.08623 0.06450 -0.00489 -3.13735 -3.11679 0.03971 0.00370 -3.12298 3.09854 -0.04215 -0.00135 3.14114 -3.10060 0.04936 -0.00058 -3.13380 0.00649 -3.13998 3.13888 -0.00759 -0.00215 -3.13584 3.12440 -0.00929 0.00170 3.14134 -3.14080 -0.00115 0.00217 -3.13974 3.13533 -0.00657 -0.00290 3.13079 -3.13960 -0.00591 -0.00009 3.13958 -3.13974 -0.00007 -0.00182 -3.14149 3.14008 0.00042 -0.00004 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00012 0.00003 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 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-0.00001 -0.00008 0.00016 2.81862 2.78517 1.94169 2.93900 2.91015 2.89311 2.10180 2.92379 2.88904 2.11698 2.90746 2.08989 2.08938 2.09039 2.09559 2.68947 2.68342 2.68103 2.67722 2.68351 2.66398 2.07186 2.66417 2.07537 2.67369 2.07443 2.66634 2.07267 2.67388 2.07100 2.07057 2.08692 2.11362 2.08857 2.66994 2.07143 2.67573 2.07159 2.07104 2.01765 1.93912 1.96600 1.95728 1.92597 1.86860 1.97984 1.85436 1.87077 1.93342 1.89802 1.91943 1.93524 1.89165 1.88553 1.94279 1.90074 1.91240 1.94250 1.88566 1.87850 1.91704 1.91953 1.90300 1.92525 1.93015 1.86823 2.12967 2.08215 2.06978 2.13045 2.06696 2.08558 2.11005 2.10475 2.06765 2.12162 2.07381 2.08773 2.11973 2.07406 2.08929 2.11137 2.08206 2.08976 2.10814 2.08087 2.09414 2.09017 2.09433 2.09867 2.07947 2.10124 2.10245 1.91011 1.98778 1.92750 1.88953 1.87071 1.87417 2.09524 2.09259 2.09535 2.09898 2.09174 2.09247 2.08500 2.09916 2.09902 1.35281 -2.79937 -0.73792 -2.66179 -0.53078 1.53067 3.03426 0.91684 -1.19350 0.77871 -1.33870 2.83413 -0.76324 -2.91127 1.32140 -2.98875 1.14641 -0.90411 1.26413 -0.88391 -2.93442 0.25054 -2.95237 2.44698 -0.75593 -1.78541 1.29487 -1.86712 1.23248 2.20306 -0.98052 0.16184 -3.02174 1.18969 -0.93239 -2.97591 -0.91940 -3.04148 1.19818 -2.98621 1.17489 -0.86862 -1.71370 1.40619 0.41620 -2.74709 2.48672 -0.67658 1.12829 -3.03623 -0.97292 -3.03096 -0.91230 1.15102 -0.97218 1.14647 -3.07340 -0.08323 3.08029 3.11927 -0.00040 -3.08707 0.06371 -0.00468 -3.13709 -3.11664 0.03994 0.00383 -3.12278 3.09880 -0.04190 -0.00168 3.14081 -3.10088 0.04924 -0.00028 -3.13334 0.00636 -3.14013 3.13869 -0.00779 -0.00220 -3.13620 3.12428 -0.00972 0.00176 3.14143 -3.14074 -0.00106 0.00216 -3.13992 3.13515 -0.00693 -0.00285 3.13115 -3.13954 -0.00554 0.00014 3.13957 -3.13953 -0.00010 -0.00207 -3.14150 3.14000 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000016 0.005714 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.336722e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 3 15 25 4 6 8 19 5 7 20 5 21 22 23 24 7 9 10 11 12 13 26 14 27 16 28 17 29 14 30 31 32 33 34 18 35 18 36 37 1.4916 1.4739 1.0275 1.5553 1.5399 1.531 1.1123 1.5473 1.5288 1.1203 1.5386 1.1059 1.1057 1.1062 1.1089 1.4233 1.42 1.4188 1.4167 1.4201 1.4097 1.0964 1.4098 1.0982 1.4149 1.0977 1.411 1.0968 1.415 1.0959 1.0957 1.1044 1.1185 1.1052 1.4129 1.0962 1.4159 1.0962 1.096 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 15 4 4 4 6 6 8 1 1 1 5 5 7 2 2 2 5 5 21 3 3 3 4 4 23 2 2 7 3 3 6 2 2 11 6 6 13 7 7 14 8 8 16 8 8 17 9 9 14 10 10 13 1 1 1 32 32 33 11 11 18 12 12 18 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 15 25 25 6 8 19 8 19 19 5 7 20 7 20 20 5 21 22 21 22 22 4 23 24 23 24 24 7 9 9 6 10 10 11 12 12 13 26 26 14 27 27 16 28 28 17 29 29 14 30 30 13 31 31 32 33 34 33 34 34 18 35 35 18 36 36 17 37 37 115.6269 111.1197 112.6511 112.1488 110.3422 107.0414 113.4609 106.2412 107.1899 110.7783 108.7571 109.9564 110.8891 108.3723 108.0453 111.3148 108.9025 109.575 111.2994 108.0422 107.6239 109.8454 109.9686 109.0324 110.3171 110.5852 107.0442 122.0192 119.2995 118.5873 122.0638 118.4302 119.4945 120.892 120.5955 118.4688 121.5606 118.8223 119.615 121.4532 118.8345 119.7068 120.971 119.2937 119.7353 120.7875 119.2299 119.9809 119.7592 119.9983 120.242 119.144 120.3925 120.462 109.4414 113.8865 110.4485 108.2533 107.1783 107.3895 120.0493 119.8993 120.0514 120.2613 119.8511 119.8876 119.462 120.2717 120.2662 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 15 25 25 25 3 3 3 25 25 25 6 6 6 8 8 8 19 19 19 4 4 8 8 19 19 4 4 6 6 19 19 1 1 1 7 7 7 20 20 20 1 1 5 5 20 20 2 2 2 21 21 21 22 22 22 2 2 9 9 2 2 7 7 3 3 6 6 2 2 12 12 2 2 11 11 6 6 26 26 7 7 27 27 8 8 28 28 8 8 29 29 9 9 30 30 11 11 35 35 12 12 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 3 3 3 3 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 5 7 20 5 7 20 32 33 34 32 33 34 5 21 22 5 21 22 5 21 22 7 9 7 9 7 9 11 12 11 12 11 12 4 23 24 4 23 24 4 23 24 6 10 6 10 6 10 3 23 24 3 23 24 3 23 24 3 10 3 10 13 26 13 26 14 27 14 27 16 28 16 28 17 29 17 29 14 30 14 30 13 31 13 31 18 35 18 35 18 36 18 36 10 31 10 31 17 37 17 37 16 37 16 77.5216 -160.3644 -42.2423 -152.4489 -30.335 87.7872 173.7286 52.4241 -68.5044 44.4412 -76.8632 162.2082 -43.737 -166.8127 75.7086 -171.2792 65.6451 -51.8337 72.4052 -50.6704 -168.1492 14.3965 -169.1789 140.2564 -43.319 -102.2278 74.1967 -106.8904 70.6698 126.2948 -56.145 9.3325 -173.1073 68.1968 -53.3967 -170.4765 -52.6623 -174.2558 68.6643 -171.0947 67.3118 -49.768 -98.1827 80.5755 23.864 -157.3778 142.4942 -38.7476 64.6215 -173.9938 -55.7691 -173.686 -52.3013 65.9234 -55.732 65.6527 -176.1226 -4.8166 176.438 178.7343 -0.0111 -176.8279 3.6954 -0.2801 -179.7569 -178.579 2.2754 0.2119 -178.9337 177.5334 -2.415 -0.0776 179.974 -177.6513 2.8282 -0.033 -179.5535 0.3718 -179.9077 179.8445 -0.435 -0.1232 -179.6706 179.0151 -0.5323 0.0971 179.9858 -179.9547 -0.066 0.1243 -179.8936 179.6413 -0.3767 -0.166 179.3811 -179.8858 -0.3387 -0.0052 179.8845 -179.8937 -0.004 -0.1044 -179.9941 179.9136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,4,5,8,2,6,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3/rA:37NCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s3s6;s2;s6;s7;s8;s8;s9;s10s13;s1;s11;s12;s16s17;s2;s3;s4;s4;s5;s5;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.775774 0.000000 1.466670 3.014024 0.000000 3.057359 1.542181 2.519731 0.000000 2.463672 2.528442 1.534152 1.523968 0.000000 3.408896 1.526569 2.558341 2.572967 2.874777 0.000000 2.452796 2.565482 1.514909 2.910839 2.517076 1.410522 0.000000 4.712189 1.523663 4.299131 2.495568 3.847479 2.561740 3.764343 0.000000 4.614913 2.536807 3.832875 3.876475 4.259275 1.408424 2.424265 3.038909 0.000000 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9.776852 10.164378 9.134921 0.000000 6.263445 4.738064 6.626547 5.213643 6.569930 5.163111 6.091194 3.451575 5.193099 6.894127 3.914043 2.175444 6.117353 6.917897 7.383207 3.437348 1.096240 2.180267 5.573467 7.730315 5.505578 4.619807 7.146691 7.262067 6.147530 4.812560 7.744886 5.011771 2.504758 6.462975 7.772223 7.382653 8.372375 7.514611 4.346379 0.000000 8.073846 5.477644 8.094291 6.159856 7.663874 6.277287 7.503425 3.947392 6.157229 8.435546 3.444371 3.444961 7.267020 8.345857 9.218147 2.181401 2.184098 1.095955 5.907807 9.183493 6.083797 5.917803 8.273918 8.104005 8.138051 5.398728 9.409733 4.348885 4.350271 7.458911 9.256555 9.398258 10.185449 9.164685 2.514285 2.514582 0.000000 0.6309962 0.2970022 0.2397830 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= 213 213 213 213 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9870 LenP2D= 32491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -712.645034270493 -712.754216813611 -0.109182543118 -712.947528466601 -0.193311652989 -712.951613454833 -0.004084988233 -712.956865532989 -0.005252078156 -712.957443026349 -0.000577493360 -712.957476145677 -0.000033119328 -712.957479585976 -0.000003440299 -712.957665917544 -0.000186331568 -712.957666126948 -0.000000209404 -712.957666195772 -0.000000068824 -712.957666349638 -0.000000153866 -712.957666359048 -0.000000009411 -712.957666359346 -0.000000000297 -712.957666359402 -0.000000000056 -712.957666359406 -0.000000000004 -712.957666359 16 7.101448570249e+02 -4.200590250684e+03 1.505151789927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.39003555e-01 2.21182705e-01 -1.55897029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005955661 -0.000000543 0.004727903 0.001414629 0.000606947 -0.000147254 0.007406084 -0.000478133 -0.009682131 -0.001427377 0.004475256 0.001323253 0.003282689 -0.006129634 -0.010133375 0.002708283 0.005317308 -0.000756665 -0.001602548 0.003614230 0.002123890 -0.027038198 -0.005921893 -0.013034334 0.005192767 -0.000437796 -0.002169964 -0.003076459 0.004329091 -0.000210490 0.007341397 0.002845815 -0.007441886 0.001004353 -0.000012629 0.016303279 0.009264798 -0.008938003 -0.002331002 -0.013178453 -0.006547417 0.006032748 -0.002391713 0.011974616 0.019385440 0.009950046 0.003253077 -0.006406863 0.000574203 -0.001478746 0.009898470 0.013146432 -0.001152881 0.005525686 0.003174018 0.001126948 -0.007527572 -0.013003458 -0.000783860 -0.006710776 0.004915493 0.002055212 -0.003795026 0.000157066 -0.001720221 0.006330380 -0.004219178 0.004813260 0.004054680 -0.002182814 -0.004436638 -0.005432602 0.000131361 -0.008192113 0.008392387 0.006592976 0.001792262 -0.000635732 -0.006760234 0.003198903 0.000189211 -0.002721569 0.000821105 -0.006752487 -0.007221482 -0.001835713 -0.000292041 0.002346482 -0.006376764 -0.000185522 -0.004545372 -0.004966519 0.002119622 -0.001796554 0.002633974 0.006651088 -0.009639472 0.005143246 -0.010702251 0.003221832 0.002710994 -0.004444836 0.005796925 0.001112992 -0.003630550 0.000801822 -0.001697886 0.006686854 0.006425567 -0.000717846 0.002678470 0.027038198 0.006453072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.972812272689 -712.972849797348 -0.000037524660 -712.972849826962 -0.000000029614 -712.972849971352 -0.000000144390 -712.972850000358 -0.000000029006 -712.972850005345 -0.000000004987 -712.972850005351 -0.000000000007 -712.972850005404 -0.000000000053 -712.972850005387 0.000000000017 -712.972850005 9 7.091173361175e+02 -4.165497660809e+03 1.488220794528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 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 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 -13.976960 -9.926658 -9.909349 -9.908638 -9.907179 -9.906372 -9.906006 -9.900932 -9.900759 -9.900385 -9.900287 -9.899792 -9.899477 -9.898253 -9.895265 -9.895250 -9.885712 -9.881330 -0.821144 -0.780275 -0.766634 -0.728263 -0.695873 -0.667592 -0.665293 -0.663683 -0.633025 -0.597298 -0.558934 -0.542140 -0.541482 -0.537996 -0.513494 -0.481609 -0.460303 -0.447069 -0.430520 -0.416990 -0.408725 -0.403516 -0.396494 -0.383442 -0.380335 -0.372098 -0.366606 -0.364238 -0.350537 -0.340118 -0.336713 -0.333304 -0.324091 -0.315033 -0.307375 -0.302711 -0.299302 -0.292270 -0.281852 -0.266745 -0.265184 -0.222129 -0.218389 -0.217164 -0.204437 -0.164348 -0.037823 -0.034641 -0.030730 -0.025958 0.074909 0.084989 0.092121 0.098516 0.105507 0.109588 0.112082 0.117055 0.123197 0.131249 0.134562 0.138222 0.143258 0.146079 0.148140 0.156461 0.161524 0.168382 0.170454 0.173136 0.177754 0.184385 0.196293 0.204396 0.209148 0.215068 0.225310 0.228161 0.235075 0.240369 0.245071 0.250396 0.253233 0.265380 0.273935 0.277292 0.287734 0.292052 0.296374 0.302702 0.309617 0.318584 0.321138 0.328208 0.337845 0.347597 0.350785 0.356027 0.363710 0.367424 0.371262 0.375694 0.380677 0.381894 0.395955 0.400160 0.406342 0.411055 0.416887 0.419493 0.426732 0.429269 0.442222 0.449629 0.452980 0.464583 0.471432 0.474232 0.480843 0.496539 0.512932 0.519751 0.526251 0.539591 0.565245 0.568966 0.574044 0.590826 0.594535 0.608377 0.622633 0.624762 0.631944 0.637294 0.651421 0.664590 0.695639 0.710366 0.731273 0.745808 0.775495 0.783243 0.804900 0.816720 0.858167 0.878788 0.889129 0.906361 0.922580 0.927519 0.934540 0.948665 0.956421 0.985384 0.991072 1.001957 1.030775 1.033697 1.044510 1.060780 1.070501 1.085642 1.110504 1.112441 1.126586 1.137888 1.167396 1.183451 1.194544 1.216707 1.218824 1.239222 1.252897 1.287999 1.319688 1.331851 1.382235 1.421556 1.475416 1.496146 1.532496 1.560324 22.310884 22.398531 22.534938 22.553722 22.565481 22.576508 22.592808 22.601423 22.652820 22.673178 22.687672 22.698880 22.704894 22.728968 22.746401 22.787394 22.806853 31.518899 22.049403 15.958770 15.958537 15.954099 15.954928 15.953349 15.956444 15.955345 15.955857 15.954949 15.955331 15.955691 15.956320 15.954799 15.953937 15.954355 15.956848 15.956976 1.675096 1.488793 1.505409 1.435785 1.536627 1.603940 1.600061 1.588991 1.575579 1.486570 1.460426 1.419954 1.468381 1.441969 1.414715 1.363002 1.001164 1.086499 1.182160 1.205469 1.242182 1.250622 1.323069 1.286079 1.218293 1.237596 1.171518 1.156752 1.214381 1.174490 1.332842 1.206786 1.158393 1.098472 1.281478 1.178963 1.367706 1.328774 1.222369 1.445064 1.427762 1.143552 1.160587 1.210263 1.246735 1.637411 1.364324 1.416760 1.413464 1.464605 1.133562 1.468159 1.157172 1.600264 1.220236 1.159871 1.210156 1.143320 1.200051 1.191237 1.153779 1.138468 1.191873 1.181978 1.198894 1.212362 1.297244 1.206056 1.104250 1.268932 1.199319 1.465243 1.380517 1.435979 1.258884 1.528836 1.294307 1.247341 1.201767 1.299936 1.337943 1.253413 1.141371 1.296932 1.304670 1.358136 1.336394 1.448786 1.479509 1.390176 1.600346 1.524661 1.391548 1.714998 1.645257 1.546129 1.832309 1.889873 1.711646 1.825249 1.645251 1.628029 1.966983 1.661173 1.946777 1.805144 1.812507 1.991830 2.171146 1.935571 1.842267 2.298931 1.788981 2.206490 2.102633 1.900574 1.718889 1.954829 2.237261 1.992285 2.219022 1.803940 1.891657 1.807729 2.338138 2.149999 2.041355 1.746014 2.003110 2.280264 2.260257 2.078585 2.755192 3.275735 2.457688 2.104200 2.062220 2.647844 2.383417 2.419969 2.350451 2.451912 2.080345 2.445361 2.248220 2.642489 2.956238 2.814893 2.915784 2.937540 2.807800 2.851535 2.937416 3.035436 2.882178 2.915855 2.923531 2.680049 3.009965 2.979443 2.994295 2.685457 2.746847 2.711417 2.676527 2.779576 2.636637 2.650719 2.701088 2.626460 2.600345 2.770066 2.799379 3.097235 2.920201 2.833341 2.779522 3.136566 3.032276 2.920070 3.143466 3.326815 57.409905 57.406452 57.411972 57.399862 57.405426 57.406805 57.403149 57.410689 57.402854 57.401626 57.398775 57.376853 57.401732 57.400954 57.389452 57.383107 57.387480 80.072626 7.091173361175D+02 PT2540.500S 2017-07-28T22:27:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.278490 -0.308044 -0.301043 -0.463899 -0.501537 0.168351 0.358202 0.508969 -0.377952 -0.421881 -0.475800 -0.389230 -0.257444 -0.262849 -0.686776 -0.240352 -0.247060 -0.255760 0.223828 0.217520 0.213352 0.251150 0.233855 0.211509 0.258992 0.258999 0.240208 0.242359 0.270659 0.232720 0.230160 0.226594 0.198350 0.235588 0.227449 0.229133 0.230172 0.00000 -9.90637 -9.90601 -9.90093 -9.90076 -9.90039 -9.90029 -9.89979 -9.89948 -9.89825 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15936 0.83102 0.83075 0.76934 1.17690 0.94812 0.91372 0.44636 0.12583 0.15723 1.17427 0.81392 0.71734 0.67678 0.86406 0.87111 0.90680 0.04896 0.08448 0.18556 1.17437 0.81400 0.72606 0.66264 0.91878 0.86867 0.80031 0.18571 0.03374 0.02280 1.17428 0.81418 0.72163 0.64759 0.86855 0.85732 0.93660 0.08807 0.13340 0.20940 1.17429 0.81416 0.72284 0.64148 0.86324 0.90646 0.89281 0.06484 0.20143 0.18020 1.17440 0.81375 0.75064 0.47463 0.89873 0.91082 0.76668 -0.09867 -0.07329 0.17969 1.17437 0.81377 0.74916 0.46379 0.90591 0.90418 0.78015 -0.17331 -0.10654 0.21009 1.17442 0.81389 0.75540 0.40858 0.90390 0.75744 0.91312 -0.16060 0.21086 -0.29653 1.17437 0.81398 0.75158 0.55728 0.93500 0.91521 0.76898 0.18289 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17.0060 -26.7343 -1022.4945 -760.1556 -441.6349 -12.5948 -19.6135 12.8416 0 -712.97285 5.086E-9 2.619E-5 4.0682633,-3.107014,-0.9612494,-2.2512938,-2.8169861,-1.0634632 C01 [X(C17H19N1)] -0.4505467 0.0583335 0.0200776 @ 0.000096069 0.000016090 0.000070063 0.000000521 0.000019006 -0.000052390 -0.000045319 0.000099647 0.000023539 0.000010323 0.000053569 0.000045080 0.000000455 -0.000016732 -0.000014398 -0.000044453 0.000011662 -0.000030292 0.000022191 -0.000062486 0.000010446 -0.000026178 0.000024174 0.000013927 -0.000017246 -0.000008905 0.000024042 0.000007817 0.000012404 0.000002372 0.000051968 -0.000021306 0.000030274 0.000071764 -0.000002502 0.000035790 -0.000008022 0.000013475 0.000009389 0.000010074 0.000005018 -0.000015135 -0.000001861 -0.000002579 0.000002446 -0.000029067 -0.000008153 -0.000002123 -0.000027914 -0.000018445 -0.000047028 -0.000012173 0.000009069 -0.000000781 0.000013515 -0.000025934 0.000034989 0.000006419 -0.000020618 -0.000003266 -0.000015372 -0.000022131 -0.000005340 -0.000016959 -0.000025318 -0.000011448 0.000027115 0.000009646 -0.000008127 -0.000005769 0.000000238 0.000015283 -0.000039821 -0.000015833 -0.000034536 0.000006650 0.000007146 0.000001698 -0.000000053 0.000006922 -0.000009782 -0.000004608 -0.000014286 -0.000006021 -0.000019665 -0.000012308 -0.000010556 -0.000006610 0.000008507 -0.000001998 0.000006912 0.000013461 0.000012841 0.000027006 -0.000002860 -0.000037646 0.000003968 0.000003370 -0.000008787 -0.000011787 -0.000027055 -0.000030924 -0.000010371 -0.000006270 0.000000002 -0.000007333 0.000004387 -0.000002237 -0.000012186 -0.000004070 0.000000637 218.1885999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,4,5,8,2,6,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3/rA:37NCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s3s6;s2;s6;s7;s8;s8;s9;s10s13;s1;s11;s12;s16s17;s2;s3;s4;s4;s5;s5;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000104182 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,4,5,8,2,6,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3/rA:37NCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s3s6;s2;s6;s7;s8;s8;s9;s10s13;s1;s11;s12;s16s17;s2;s3;s4;s4;s5;s5;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21302.inp" -scrdir="/scratch/" chk=000104182-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 000104182 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000469 0.000091 0.091795 0.019445 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.682040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.1867081324 218 508 218 64 64 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,4,5,8,2,6,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3/rA:37NCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s3s6;s2;s6;s7;s8;s8;s9;s10s13;s1;s11;s12;s16s17;s2;s3;s4;s4;s5;s5;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.800535 0.000000 1.491578 3.053288 0.000000 3.048512 1.555302 2.525398 0.000000 2.501259 2.554574 1.547269 1.538584 0.000000 3.402046 1.539947 2.583203 2.568338 2.898001 0.000000 2.455275 2.592544 1.528758 2.909233 2.533367 1.423269 0.000000 4.762018 1.530966 4.362233 2.533435 3.897174 2.567592 3.803752 0.000000 4.594067 2.555044 3.867379 3.882337 4.301770 1.420035 2.444662 3.010950 0.000000 3.190188 3.883510 2.532823 4.325469 3.817190 2.454976 1.418759 4.955784 2.801290 0.000000 6.105943 2.564790 5.586862 3.531194 4.897191 3.708358 5.027910 1.416725 3.897969 6.153761 0.000000 4.687477 2.563883 4.713563 3.201466 4.548982 3.128018 4.161628 1.420056 3.439641 5.163295 2.437552 0.000000 5.026269 3.865830 4.366938 5.033379 5.164965 2.469695 2.839343 4.382922 1.409730 2.435713 5.276704 4.605701 0.000000 4.448423 4.393488 3.846265 5.217308 4.973390 2.855370 2.467364 5.203564 2.443279 1.409820 6.272002 5.361584 1.414958 0.000000 1.473926 5.047327 2.509778 3.991134 3.193668 4.809849 3.788538 6.020312 6.043013 4.381604 7.307761 5.938791 6.429673 5.713580 0.000000 7.143144 3.869417 6.809617 4.716874 6.170320 4.899284 6.226644 2.464151 4.901662 7.285416 1.414880 2.821959 6.195869 7.287481 8.329273 0.000000 5.969520 3.864380 6.107733 4.471282 5.893461 4.470101 5.544333 2.461456 4.539667 6.463756 2.817813 1.411018 5.629009 6.513614 7.152343 2.443165 0.000000 7.089612 4.381749 7.034732 5.105329 6.596832 5.212718 6.447154 2.851438 5.175198 7.423105 2.449521 2.451434 6.353243 7.397032 8.265716 1.412882 1.415940 0.000000 4.615251 1.112258 3.601083 2.161022 2.867053 2.136970 3.151484 2.141840 2.904398 4.357174 2.598180 3.445462 4.190207 4.787589 5.772764 4.010863 4.602385 4.833120 0.000000 2.149506 3.991395 1.120252 3.483422 2.177537 3.398773 2.157101 5.388963 4.550756 2.669656 6.551780 5.810841 4.819176 4.049500 2.666485 7.825665 7.211138 8.115507 4.344128 0.000000 3.999354 2.180947 3.498566 1.105938 2.196931 3.500846 3.966097 2.810418 4.713296 5.384497 3.415806 3.623593 5.956474 6.241561 4.726359 4.535866 4.691962 5.079395 2.414704 4.344406 0.000000 2.635994 2.189463 2.700113 1.105662 2.154874 2.944096 3.156474 2.709093 4.196196 4.485395 3.874086 2.851711 5.269100 5.392984 3.556300 4.839211 4.061944 4.920300 3.074855 3.757773 1.784945 0.000000 2.705489 3.515007 2.187854 2.184670 1.106186 3.969313 3.489620 4.710357 5.383536 4.677739 5.657865 5.259593 6.219062 5.928107 2.863506 6.861262 6.532825 7.244553 3.815493 2.558986 2.496668 2.532363 0.000000 3.445500 2.775608 2.177816 2.190164 1.108947 3.100961 2.841041 4.236116 4.375453 4.008928 5.027942 5.143242 5.213553 5.066445 4.095977 6.392396 6.479920 7.021098 2.650616 2.430262 2.587773 3.085108 1.781158 0.000000 1.027488 4.184777 2.094032 3.747855 3.358799 3.473740 2.481440 5.012197 4.425878 2.822332 6.411570 4.745111 4.628133 3.948291 2.096347 7.372584 5.972762 7.189970 5.069059 2.643049 4.773490 3.263707 3.705274 4.220487 0.000000 5.444554 2.730107 4.750950 4.233100 4.931628 2.172477 3.435162 2.695831 1.096370 3.897654 3.254165 3.206595 2.171848 3.435377 6.896054 4.113325 4.070681 4.466659 2.930510 5.504765 4.882075 4.570213 6.003024 4.963063 5.328621 0.000000 3.191055 4.761677 2.703786 4.936073 4.151336 3.444048 2.172993 5.907982 3.899397 1.098231 7.141744 6.066022 3.432314 2.174458 4.085311 8.291046 7.377848 8.398403 5.226912 2.454676 5.987825 5.036845 4.826185 4.362946 2.780495 4.995764 0.000000 6.500531 2.763350 5.759398 3.722527 4.911340 3.954973 5.241955 2.175770 4.170974 6.377578 1.097729 3.433056 5.537358 6.516005 7.656277 2.178900 3.915539 3.442056 2.332359 6.612619 3.457305 4.329788 5.673334 4.805952 6.896220 3.544770 7.348735 0.000000 3.872809 2.759100 4.140342 3.147798 4.273629 2.923462 3.643351 2.177300 3.370596 4.546415 3.431196 1.096797 4.334958 4.851571 5.132871 3.918740 2.177301 3.444577 3.812575 5.234496 3.817165 2.552717 4.945487 5.017465 3.801048 3.459624 5.353693 4.338582 0.000000 6.083525 4.730037 5.462840 6.008732 6.227371 3.457848 3.935233 5.027158 2.175613 3.432980 5.747734 5.191804 1.095932 2.182934 7.489390 6.513327 6.022424 6.639994 4.974560 5.892733 6.880341 6.236732 7.293097 6.231980 5.625402 2.499474 4.343514 6.007382 5.018328 0.000000 5.220246 5.488921 4.712371 6.280855 5.940809 3.951049 3.458328 6.268390 3.439639 2.179729 7.315458 6.355968 2.185101 1.095710 6.370910 8.286113 7.445795 8.348027 5.854987 4.747249 7.315326 6.422343 6.845526 6.008802 4.611144 4.344674 2.508435 7.555981 5.801931 2.522421 0.000000 2.115589 5.753155 3.443959 4.726205 4.165888 5.495088 4.534429 6.534438 6.639415 5.008231 7.856764 6.221436 6.968830 6.246953 1.104385 8.752069 7.313173 8.516891 6.586941 3.677985 5.445609 4.077346 3.832222 5.132957 2.361936 7.467823 4.685344 8.323592 5.321107 7.982118 6.835059 0.000000 2.181406 5.684543 2.791416 4.716332 3.627126 5.280267 4.067707 6.811596 6.464480 4.410313 8.085507 6.838924 6.684301 5.783139 1.118476 9.189038 8.107815 9.203245 6.290550 2.473517 5.459192 4.467865 3.290045 4.313212 2.626476 7.402457 3.867503 8.341448 6.038455 7.738981 6.313225 1.801235 0.000000 2.128921 5.044385 2.852432 3.741624 2.966877 5.128432 4.283983 6.001453 6.468493 5.112456 7.178419 6.034588 7.041573 6.458386 1.105249 8.199023 7.213586 8.218684 5.683994 3.062535 4.248909 3.363782 2.294762 3.867213 2.988339 7.228322 4.922919 7.461319 5.365510 8.121232 7.204892 1.778273 1.792060 0.000000 8.159056 4.742851 7.745831 5.582974 7.004774 5.812191 7.166021 3.453283 5.746447 8.220848 2.179369 3.918101 7.022429 8.174122 9.321095 1.096157 3.438864 2.179207 4.687537 8.726123 5.265446 5.798958 7.672044 7.119693 8.425469 4.874603 9.240530 2.505756 5.014879 7.258655 9.158602 9.776853 10.164379 9.134921 0.000000 6.263445 4.738065 6.626547 5.213643 6.569930 5.163111 6.091194 3.451576 5.193099 6.894128 3.914043 2.175444 6.117354 6.917898 7.383207 3.437348 1.096240 2.180267 5.573467 7.730316 5.505578 4.619807 7.146692 7.262068 6.147531 4.812561 7.744887 5.011772 2.504758 6.462976 7.772223 7.382654 8.372376 7.514612 4.346380 0.000000 8.073846 5.477644 8.094291 6.159856 7.663873 6.277287 7.503425 3.947393 6.157230 8.435546 3.444371 3.444960 7.267020 8.345857 9.218146 2.181401 2.184097 1.095956 5.907807 9.183493 6.083797 5.917803 8.273918 8.104005 8.138051 5.398728 9.409733 4.348886 4.350271 7.458911 9.256555 9.398258 10.185449 9.164685 2.514286 2.514581 0.000000 C17H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,4,5,8,2,6,7,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3/rA:37NCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s3s6;s2;s6;s7;s8;s8;s9;s10s13;s1;s11;s12;s16s17;s2;s3;s4;s4;s5;s5;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6309963 0.2970022 0.2397830 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= 10731 NPrTT= 54391 LenC2= 9870 LenP2D= 32491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -712.687245709378 -712.787951292162 -0.100705582784 -712.963864574649 -0.175913282487 -712.967030494425 -0.003165919776 -712.972339837589 -0.005309343164 -712.972750417300 -0.000410579711 -712.972786704802 -0.000036287502 -712.972790598612 -0.000003893810 -712.972779155894 0.000011442717 -712.972779311319 -0.000000155425 -712.972779404071 -0.000000092752 -712.972779546744 -0.000000142673 -712.972779559835 -0.000000013091 -712.972779560234 -0.000000000399 -712.972779560302 -0.000000000068 -712.972779560299 0.000000000003 -712.972779560 16 7.091175407861e+02 -4.165498274949e+03 1.488221246470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186717. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 3.80D+02 7.27D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 7.09D+01 1.19D+00. 111 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 2.29D-01 3.83D-02. 111 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 4.86D-05 6.16D-04. 64 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 1.43D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 1.32D-12 8.37D-08. 3 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 7.28D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.540 -0.934 169.616 5.786 5.749 146.085 399.726 -5.417 286.835 19.879 15.738 287.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3053.600S 2017-07-28T22:40:24.000+02:00 -13.97696 -9.92667 -9.90935 -9.90863 -9.90718 -9.90637 -9.90599 -9.90092 -9.90075 -9.90037 -9.90027 -9.89979 -9.89948 -9.89825 -9.89526 -9.89525 -9.88572 -9.88132 -0.82114 -0.78027 -0.76663 -0.72825 -0.69587 -0.66759 -0.66529 -0.66368 -0.63302 -0.59730 -0.55893 -0.54213 -0.54148 -0.53799 -0.51349 -0.48161 -0.46029 -0.44706 -0.43052 -0.41698 -0.40872 -0.40352 -0.39649 -0.38344 -0.38033 -0.37209 -0.36661 -0.36424 -0.35054 -0.34012 -0.33671 -0.33330 -0.32409 -0.31503 -0.30737 -0.30270 -0.29930 -0.29227 -0.28185 -0.26674 -0.26518 -0.22213 -0.21838 -0.21716 -0.20443 -0.16435 -0.03782 -0.03464 -0.03073 -0.02596 0.07491 0.08499 0.09212 0.09852 0.10553 0.10959 0.11207 0.11706 0.12320 0.13126 0.13456 0.13823 0.14326 0.14607 0.14814 0.15646 0.16152 0.16839 0.17045 0.17314 0.17776 0.18439 0.19629 0.20440 0.20914 0.21507 0.22531 0.22817 0.23508 0.24038 0.24508 0.25040 0.25324 0.26539 0.27394 0.27729 0.28773 0.29207 0.29640 0.30270 0.30963 0.31860 0.32113 0.32823 0.33786 0.34761 0.35079 0.35602 0.36374 0.36742 0.37125 0.37569 0.38067 0.38191 0.39594 0.40016 0.40633 0.41107 0.41691 0.41947 0.42673 0.42926 0.44225 0.44961 0.45296 0.46459 0.47143 0.47426 0.48084 0.49652 0.51292 0.51976 0.52622 0.53961 0.56524 0.56895 0.57404 0.59085 0.59452 0.60837 0.62263 0.62475 0.63194 0.63730 0.65141 0.66457 0.69563 0.71036 0.73126 0.74574 0.77550 0.78322 0.80490 0.81671 0.85818 0.87880 0.88913 0.90635 0.92258 0.92752 0.93455 0.94865 0.95642 0.98539 0.99107 1.00196 1.03078 1.03369 1.04451 1.06079 1.07050 1.08564 1.11050 1.11243 1.12660 1.13787 1.16740 1.18345 1.19457 1.21672 1.21882 1.23923 1.25289 1.28801 1.31969 1.33187 1.38222 1.42154 1.47542 1.49613 1.53249 1.56031 22.31089 22.39854 22.53494 22.55372 22.56548 22.57651 22.59282 22.60143 22.65282 22.67318 22.68767 22.69888 22.70490 22.72898 22.74641 22.78739 22.80686 31.51890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.358620 -0.342976 -0.207289 -0.450994 -0.461905 0.202683 0.278399 0.519357 -0.370069 -0.405997 -0.473421 -0.378377 -0.250693 -0.261924 -0.641796 -0.227309 -0.240851 -0.250820 0.224803 0.206537 0.216192 0.246629 0.208855 0.201662 0.281731 0.250187 0.241162 0.232261 0.248169 0.226758 0.226300 0.222520 0.191806 0.226235 0.222664 0.222437 0.225693 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 N C C C C C C C C C C C C C C C C C -0.076890 -0.118173 -0.000753 0.011828 -0.051388 0.202683 0.278399 0.519357 -0.119882 -0.164834 -0.241160 -0.130208 -0.023935 -0.035623 -0.001235 -0.004645 -0.018414 -0.025126 0.00000 4.54508188e-01 -1.59067307e-02 8.86071855e-03 2.30539615e+02 -9.33961889e-01 1.69616442e+02 5.78553799e+00 5.74876578e+00 1.46084710e+02 -11.4598 -10.7171 -0.0004 0.0003 0.0004 8.0979 28.4637 32.6345 63.6929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2618 32.6100 63.6869 83.0433 98.3350 128.7494 189.1692 196.8247 233.5599 246.2570 280.1170 293.1571 317.2650 367.9441 381.7426 404.4036 422.4031 467.2426 507.9705 533.3812 544.4027 597.9318 616.3422 622.8770 627.3519 664.0655 706.9614 731.0422 754.8598 766.9991 786.5562 810.6132 831.4741 855.1632 872.5500 883.9734 900.6722 928.1439 949.9254 962.2344 976.6407 989.7459 990.4762 993.0770 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