Gaussian 16 GINC-N6432 ZW519 ABO_D-TS ES64L-G16RevA.03 5-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 27 27 41 41 234 (5D, 7F) def2SVP 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27/rA:27nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7796,.0346,.0272;-3.6273,-1.5625,-.2375;-2.2098,-1.1424,-.9411;-1.2535,.8634,-.3984;-1.1909,-.3002,.8556;-2.4339,-.8579,-1.9479;-1.4296,-1.8742,-.9658;-3.4256,-1.1036,1.1901;-4.2728,-1.1162,1.8435;-2.637,-1.5441,1.7637;-4.7981,-.4622,-.5277;-5.5868,-.7202,.1478;-5.2076,-.3921,-1.5138;-3.9156,-2.568,-.4628;-3.1331,.1273,.4419;-4.0786,.8669,-.0784;-3.6368,1.4521,-.8578;-5.3657,2.3055,1.1903;-6.9416,2.8945,1.0037;-6.1155,4.1089,.5398;-5.1274,3.9011,1.7029;-7.472,2.9965,1.9274;-7.6061,2.4247,.3089;-5.8171,4.2751,-.4742;-5.496,4.0928,2.6889;-4.1538,4.3402,1.6393;-5.1621,1.4839,1.8448; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9750342.1.pod_smp.q/Gau-250531.inp" -scrdir="/work/9750342.1.pod_smp.q/" nproc=12 mem=24GB chk=ABO_D-TS.chk #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 ABO_D-TS 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. 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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 19 19 19 20 20 21 21 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 27 19 21 27 20 22 23 21 24 25 26 1.5837 1.07 1.07 1.4186 1.6373 1.5131 1.6327 1.07 1.07 1.07 1.07 1.07 1.4699 1.07 1.07 1.5768 1.3083 1.07 2.31 2.2921 1.6927 1.6927 1.07 1.5403 1.07 1.07 1.5403 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 11 15 15 15 17 17 16 16 19 19 21 18 18 18 20 20 22 19 19 21 18 18 18 20 20 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 18 27 17 18 27 18 27 19 21 21 27 27 20 22 23 22 23 23 21 24 24 20 25 26 25 26 26 117.7778 112.9702 88.1748 106.2471 122.3314 108.6059 102.2521 111.813 112.5772 93.3794 121.3003 113.7425 99.3883 115.7584 108.9265 106.9335 117.7609 108.2289 117.8397 118.6322 78.475 104.5637 118.5713 118.0939 104.7085 118.8372 100.9617 108.3967 111.082 112.4571 106.4953 127.5992 122.1456 88.0845 116.2215 115.2891 104.4936 107.4866 122.4311 99.2104 106.8292 131.2323 132.4458 132.4458 80.5904 120.7824 120.7824 78.9414 113.5454 119.8018 116.7881 118.9181 107.1356 90.5875 123.8895 123.8895 78.9414 113.5454 119.8018 116.7881 118.9181 107.1356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 16 16 16 21 21 21 27 27 27 16 16 16 19 19 19 27 27 27 18 18 22 22 23 23 19 19 19 24 24 24 1 1 1 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 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 21 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 18 27 15 17 18 27 15 17 18 27 11 17 18 27 11 17 18 27 19 21 19 21 19 21 20 22 23 20 22 23 20 22 23 20 25 26 20 25 26 20 25 26 21 24 21 24 21 24 18 25 26 18 25 26 -145.4955 -31.4435 90.7398 89.9826 -155.9653 -33.782 -19.4807 94.5714 -143.2453 68.1828 -90.0073 -169.6994 32.1106 -45.4738 156.3361 -25.0953 -145.811 92.1982 73.6411 -47.0746 -169.0654 -156.8583 82.426 -39.5647 170.33 -61.9127 53.9519 57.1435 -175.0992 -59.2345 -63.3827 64.3746 -179.7608 -167.5708 71.2973 -52.1257 -62.9386 175.9294 52.5065 63.5399 -57.592 178.985 -83.1702 76.4857 161.2571 -39.087 33.2861 -167.0581 -10.8898 97.6926 -136.1758 -109.9092 99.7101 -151.7076 -25.576 0.6907 -138.5993 -30.0169 96.1146 122.3813 113.6302 -3.3044 -127.3471 -141.9953 -41.4887 -158.4233 77.534 62.8858 -47.4349 -169.8623 -152.2913 85.2813 83.3673 -39.0601 -102.4541 142.9788 14.6662 38.3962 -76.1709 155.5166 158.7347 44.1675 -84.145 102.4541 -142.9788 -14.6662 -38.3962 76.1709 -155.5166 -158.7347 -44.1675 84.145 -42.3307 90.4059 68.6034 -158.6601 -160.402 -27.6655 42.3307 -68.6034 160.402 -90.4059 158.6601 27.6655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 245 A 234 A 387 245 594.8757408000 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.15413 0.00295 0.00383 0.00567 0.00828 0.00930 0.01703 0.01791 0.01847 0.02039 0.02137 0.02338 0.02516 0.02719 0.03084 0.03117 0.03383 0.03523 0.03619 0.03713 0.03945 0.04146 0.04425 0.04464 0.04746 0.04900 0.05008 0.05156 0.05293 0.05395 0.05548 0.05587 0.05829 0.05928 0.05967 0.06657 0.06765 0.07347 0.07511 0.08214 0.08466 0.08617 0.09468 0.09942 0.10980 0.14865 0.17307 0.19429 0.19594 0.20202 0.20390 0.21608 0.22184 0.24024 0.25838 0.26094 0.27946 0.28934 0.30072 0.32399 0.33218 0.33538 0.33599 0.33659 0.33806 0.33838 0.33993 0.34090 0.34105 0.34321 0.34430 0.34591 0.35040 0.35358 0.36980 R19 A48 A57 D90 D81 1 -0.52837 0.22927 0.22230 0.19411 -0.18717 R17 D99 D93 D91 D100 1 2 0.00000708 0.00000000 0.00000000 0.00000000 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 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 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 2.98696 2.07878 2.08140 2.87054 2.94078 2.90927 2.93054 2.08233 2.08193 2.08071 2.08428 2.08021 2.88259 2.09212 2.08069 2.91193 2.70490 2.07011 3.84341 4.11516 2.86804 2.86031 2.07681 2.80766 2.08527 2.07491 2.79714 2.05935 2.08132 2.08128 1.95744 1.93780 1.72733 1.88495 1.97735 1.97720 1.75958 1.92540 1.97587 1.72693 2.05658 1.99264 1.82133 1.95636 1.94255 1.95148 1.92261 1.87069 1.97537 1.98902 1.60970 1.89660 2.00007 1.98308 1.92680 1.98265 1.74946 1.87175 1.99055 1.94411 1.79945 1.93487 1.83491 1.83546 1.99803 1.88728 1.43560 2.03471 1.85094 1.73299 1.84849 2.30869 2.06649 1.91659 1.67862 2.17538 2.20125 1.14377 2.07050 2.02667 2.05528 2.06170 1.97190 1.72843 2.25497 2.24294 1.14791 2.06928 1.99832 2.07305 2.03766 1.99200 -2.19611 -0.08106 2.01385 1.97649 -2.19164 -0.09673 -0.10574 2.00931 -2.17897 0.74474 -1.21101 2.82028 0.86453 -1.30788 3.01955 -0.54890 -2.66719 1.53784 1.26381 -0.85448 -2.93263 -2.76210 1.40279 -0.67536 3.01765 -1.08661 0.95782 1.04847 -3.05580 -1.01136 -1.10688 1.07204 3.11647 3.09935 0.99620 -1.07903 -1.34912 2.83092 0.75569 0.85115 -1.25200 2.95595 -1.08162 0.94664 -3.12036 -1.09211 0.96789 2.99614 -0.16665 2.08927 -2.13829 -1.86982 1.89167 -2.13560 -0.07998 0.18850 -2.26985 -0.01393 2.04169 2.31016 1.43479 -0.79921 -2.85129 2.90828 -0.49821 -2.73221 1.49889 0.97528 -1.63442 2.74712 2.68747 0.78582 0.51483 -1.38681 -1.30475 3.06649 0.62760 0.72845 -1.18350 2.66080 -3.06412 1.30712 -1.13177 1.42006 -2.92826 -0.49483 -0.73014 1.20473 -2.64502 3.07664 -1.27168 1.16175 -0.75501 2.04801 1.17914 -2.30102 -2.63597 0.16706 0.75579 -1.17362 2.61280 -2.05063 2.30315 -0.19362 -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 -0.00000 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 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2.98696 2.07878 2.08140 2.87054 2.94078 2.90927 2.93054 2.08233 2.08193 2.08071 2.08428 2.08021 2.88259 2.09212 2.08069 2.91193 2.70490 2.07011 3.84341 4.11516 2.86804 2.86031 2.07681 2.80766 2.08527 2.07491 2.79714 2.05935 2.08132 2.08128 1.95744 1.93780 1.72733 1.88495 1.97735 1.97720 1.75958 1.92540 1.97587 1.72693 2.05658 1.99264 1.82133 1.95636 1.94255 1.95148 1.92261 1.87069 1.97537 1.98902 1.60970 1.89660 2.00008 1.98308 1.92680 1.98265 1.74946 1.87175 1.99056 1.94411 1.79945 1.93487 1.83491 1.83546 1.99803 1.88728 1.43561 2.03470 1.85094 1.73299 1.84849 2.30869 2.06649 1.91659 1.67862 2.17538 2.20125 1.14377 2.07050 2.02667 2.05528 2.06170 1.97190 1.72843 2.25497 2.24294 1.14791 2.06928 1.99832 2.07305 2.03767 1.99200 -2.19611 -0.08106 2.01385 1.97649 -2.19164 -0.09673 -0.10574 2.00931 -2.17897 0.74474 -1.21101 2.82028 0.86453 -1.30788 3.01955 -0.54890 -2.66719 1.53784 1.26381 -0.85448 -2.93263 -2.76210 1.40279 -0.67536 3.01766 -1.08661 0.95782 1.04847 -3.05580 -1.01136 -1.10688 1.07204 3.11647 3.09935 0.99620 -1.07903 -1.34912 2.83092 0.75569 0.85115 -1.25200 2.95595 -1.08162 0.94664 -3.12036 -1.09211 0.96789 2.99614 -0.16665 2.08927 -2.13829 -1.86981 1.89167 -2.13560 -0.07998 0.18850 -2.26985 -0.01393 2.04169 2.31017 1.43479 -0.79921 -2.85129 2.90828 -0.49821 -2.73221 1.49889 0.97528 -1.63441 2.74713 2.68748 0.78584 0.51484 -1.38680 -1.30475 3.06649 0.62760 0.72845 -1.18350 2.66080 -3.06412 1.30712 -1.13177 1.42006 -2.92826 -0.49483 -0.73014 1.20473 -2.64502 3.07664 -1.27168 1.16175 -0.75501 2.04801 1.17914 -2.30102 -2.63597 0.16706 0.75579 -1.17362 2.61280 -2.05063 2.30315 -0.19362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000034 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.176104e-12 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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 19 19 19 20 20 21 21 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 27 19 21 27 20 22 23 21 24 25 26 1.5806 1.1 1.1014 1.519 1.5562 1.5395 1.5508 1.1019 1.1017 1.1011 1.103 1.1008 1.5254 1.1071 1.1011 1.5409 1.4314 1.0955 2.0338 2.1776 1.5177 1.5136 1.099 1.4858 1.1035 1.098 1.4802 1.0898 1.1014 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 11 15 15 15 17 17 16 16 19 19 21 18 18 18 20 20 22 19 19 21 18 18 18 20 20 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 18 27 17 18 27 18 27 19 21 21 27 27 20 22 23 22 23 23 21 24 24 20 25 26 25 26 26 112.1532 111.0279 98.9688 107.9995 113.2937 113.2855 100.8165 110.3176 113.2089 98.9459 117.8335 114.1698 104.3543 112.0913 111.2997 111.8114 110.1575 107.1826 113.1806 113.9622 92.2289 108.6672 114.5959 113.6221 110.3976 113.5976 100.2369 107.2435 114.0504 111.3893 103.101 110.8599 105.1328 105.1644 114.4789 108.1331 82.254 116.5801 106.0512 99.2932 105.9105 132.2781 118.4014 109.8126 96.1777 124.6401 126.1223 65.5331 118.6311 116.1194 117.7587 118.1264 112.9816 99.0318 129.2004 128.511 65.7702 118.5611 114.4951 118.7772 116.7496 114.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 16 16 16 21 21 21 27 27 27 16 16 16 19 19 19 27 27 27 18 18 22 22 23 23 19 19 19 24 24 1 1 1 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 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 18 27 15 17 18 27 15 17 18 27 11 17 18 27 11 17 18 27 19 21 19 21 19 21 20 22 23 20 22 23 20 22 23 20 25 26 20 25 26 20 25 26 21 24 21 24 21 24 18 25 26 18 25 -125.8277 -4.6441 115.3852 113.2446 -125.5719 -5.5425 -6.0586 115.1249 -124.8457 42.6706 -69.3857 161.5901 49.5338 -74.9362 173.0075 -31.4495 -152.8187 88.1119 72.4111 -48.9582 -168.0275 -158.2569 80.3738 -38.6955 172.8989 -62.2582 54.8791 60.0729 -175.0842 -57.9468 -63.4193 61.4235 178.5609 177.5798 57.0782 -61.8236 -77.2989 162.1995 43.2977 48.7671 -71.7345 169.3637 -61.9722 54.2383 -178.7836 -62.5731 55.4558 171.6663 -9.5482 119.7065 -122.5152 -107.1327 108.3846 -122.3607 -4.5824 10.8001 -130.053 -0.7983 116.98 132.3625 82.2072 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0178447991 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 0 132.1177 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5.591831 5.075014 6.546878 4.773760 4.397329 5.211991 6.735682 5.018155 4.083846 4.220295 2.264081 1.103480 2.225378 2.642497 0.000000 5.546992 5.117822 5.846316 5.475307 6.505264 5.854824 6.912977 5.148058 4.885657 6.212482 3.660662 3.461043 3.776432 5.832855 4.469282 3.182631 3.062232 2.230757 1.097995 2.225116 3.248064 1.835586 0.000000 4.251675 5.099560 5.219978 3.894598 5.002785 5.345780 6.239273 4.765291 4.895815 5.596929 4.111846 4.518500 4.401768 6.126174 3.462787 2.737479 2.211005 2.466383 2.332745 1.089759 2.321052 3.161432 2.699199 0.000000 5.503298 5.749837 6.430620 5.736610 5.940497 7.003179 7.255836 4.737357 4.260503 5.382480 5.059647 4.924702 5.854866 6.594264 4.131322 3.957972 4.341030 2.257901 2.650097 2.230160 1.101387 2.565626 3.743001 3.160746 0.000000 3.820082 4.590854 4.955458 4.075734 4.150641 5.599838 5.717657 3.497817 3.410837 4.022409 4.221179 4.455268 5.055708 5.559969 2.604299 2.892046 3.293072 2.210517 3.239230 2.207133 1.101364 3.736122 4.128029 2.663562 1.848776 0.000000 4.239073 3.353306 4.475163 4.723217 4.973267 4.978744 5.333945 2.827443 2.218574 3.810431 2.492401 2.068254 3.377491 4.007495 2.792437 2.177648 3.025192 1.098999 2.325385 2.723309 2.336681 2.904165 2.815386 3.500866 2.905748 2.817693 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27/rA:27nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8751,1.3169,-.669;2.0354,-.8937,.4388;2.7825,.0265,-.5695;1.6008,1.5521,-1.708;2.3884,2.1946,-.2455;2.9166,-.4621,-1.5478;3.7859,.2716,-.1881;1.3743,.1549,1.3518;.6775,-.2853,2.0849;2.0906,.7964,1.8876;.7588,-1.4838,-.2146;.2495,-2.1727,.4867;.9572,-2.0474,-1.1394;2.6904,-1.6451,.9085;.7002,.8455,.1705;-.0249,-.1887,-.5029;-.2495,-.0203,-1.5618;-1.8249,-.316,.4354;-3.0118,-.8454,-.3485;-2.6098,.5406,-.7018;-2.385,1.072,.6613;-3.9727,-.9839,.1761;-2.7972,-1.646,-1.0686;-2.2435,.9307,-1.6512;-3.249,1.188,1.3343;-1.623,1.8603,.7666;-1.2402,-.9039,1.1566; 2.5053614 0.7371472 0.6915176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 1.0415 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8117 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.58D+02 6.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.45D+01 9.27D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 5.93D-01 1.69D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.21D-02 1.23D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.52D-04 1.47D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.56D-06 1.03D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.35D-08 9.30D-06. 46 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-10 1.06D-06. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 7.82D-13 7.05D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 5.98D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 620 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.247 2.193 107.533 1.724 0.597 97.052 158.286 3.073 120.109 4.393 0.995 113.401 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 C C C H H H H C H H C H H H C C H C C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 -0.02158 0.05851 0.06460 0.00058 0.00481 -0.00054 0.00181 -0.00683 0.00140 0.00006 0.04868 0.00075 -0.00009 0.00746 0.11362 -0.07986 -0.00010 0.46840 0.01971 -0.24875 0.01486 0.00015 0.00174 0.00929 -0.00003 0.00177 -0.02276 -12.13224 32.88899 36.31174 1.29930 10.74055 -1.19815 4.04859 -3.84043 3.13780 0.13654 27.36026 1.67004 -0.21010 16.67815 63.86438 -44.88973 -0.22326 263.28749 11.07802 -139.82039 8.35137 0.32656 3.88378 20.76351 -0.05718 3.96169 -50.86495 -4.32909 11.73561 12.95693 0.46362 3.83249 -0.42753 1.44464 -1.37036 1.11965 0.04872 9.76282 0.59591 -0.07497 5.95118 22.78840 -16.01777 -0.07966 93.94752 3.95291 -49.89139 2.97997 0.11653 1.38583 7.40894 -0.02040 1.41363 -18.14988 -4.04688 10.97059 12.11229 0.43340 3.58266 -0.39966 1.35046 -1.28103 1.04666 0.04554 9.12640 0.55707 -0.07008 5.56323 21.30286 -14.97360 -0.07447 87.82325 3.69523 -46.63906 2.78572 0.10893 1.29549 6.92596 -0.01907 1.32148 -16.96672 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 -0.008683 0.004319 0.013987 -0.002314 0.001728 -0.001054 0.005628 -0.000644 -0.004429 0.000249 -0.013675 -0.001118 -0.003729 0.000758 -0.092632 -0.069219 0.003290 -0.119240 -0.010233 -0.992455 -0.017945 0.012476 0.004031 0.000008 0.012013 0.002706 -0.001238 0.011220 0.001808 -0.010066 0.003186 0.002152 -0.003843 -0.002714 -0.003955 0.000899 -0.003918 0.032412 0.002825 0.001202 0.001385 0.078166 0.072845 -0.003693 -0.276895 0.010504 0.487552 0.020665 -0.002814 -0.008443 0.060827 0.004036 -0.003161 -0.032619 -0.002537 -0.006127 -0.003921 -0.000871 -0.003880 0.004897 -0.002915 0.004599 0.003530 0.003668 -0.018737 -0.001707 0.002527 -0.002143 0.014466 -0.003626 0.000402 0.396135 -0.000271 0.504903 -0.002720 -0.009662 0.004412 -0.060835 -0.016049 0.000454 0.033857 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 0.001154 -0.011535 -0.016362 0.002493 0.005561 -0.000735 0.001151 -0.010291 -0.000107 -0.001016 0.013884 0.001651 0.001205 -0.002761 -0.241858 0.026738 0.003896 0.073837 0.027883 0.074594 -0.010471 0.004636 0.013105 -0.002120 -0.004185 -0.012945 -0.002963 -0.001997 -0.012192 -0.027114 -0.001945 0.001019 -0.004171 -0.001090 0.001906 -0.000310 0.004622 0.005796 -0.002130 -0.000273 -0.000260 -0.209690 0.127971 0.003537 -0.492198 -0.034286 -0.100668 -0.041697 -0.002263 -0.000089 0.029956 -0.004262 -0.004639 0.022561 0.000648 0.000897 0.010515 -0.003343 0.001346 0.001890 0.000894 -0.002186 -0.004972 -0.000273 0.009108 0.000177 0.003498 -0.000800 0.292432 -0.000379 0.006217 -0.093268 0.013072 0.001713 -0.003738 0.011339 0.005119 0.018498 -0.006723 -0.007200 -0.011918 0.9562 -0.0626 0.2859 -0.2877 -0.0219 0.9575 0.0537 0.9978 0.039 -0.0094 -0.002 0.0113 -1.255 -0.262 1.517 -0.448 -0.093 0.541 -0.419 -0.087 0.506 1 C 13 0.6147 0.3563 0.7037 0.2365 0.7679 -0.5953 0.7525 -0.5324 -0.3878 -0.0163 -0.0024 0.0188 -2.19 -0.328 2.518 -0.782 -0.117 0.898 -0.731 -0.109 0.84 2 C 13 0.6196 0.1495 0.7706 0.1929 0.9226 -0.3341 0.7608 -0.3557 -0.5428 -0.0237 -0.0173 0.041 -3.178 -2.321 5.499 -1.134 -0.828 1.962 -1.06 -0.774 1.834 3 C 13 0.848 -0.051 0.5275 -0.4024 0.5857 0.7035 0.3449 0.8089 -0.4762 -0.0037 -0.0025 0.0062 -1.96 -1.356 3.317 -0.7 -0.484 1.184 -0.654 -0.452 1.106 4 H 1 0.1441 -0.3247 0.9348 0.7146 -0.6194 -0.3253 0.6846 0.7148 0.1427 -0.0042 -0.0036 0.0077 -2.236 -1.898 4.133 -0.798 -0.677 1.475 -0.746 -0.633 1.379 5 H 1 -0.0952 0.9653 -0.243 0.8892 0.1922 0.4152 -0.4475 0.1766 0.8767 -0.0042 -0.0032 0.0074 -2.265 -1.686 3.952 -0.808 -0.602 1.41 -0.756 -0.563 1.318 6 H 1 0.1624 -0.6653 0.7287 -0.0147 0.7368 0.6759 0.9866 0.1205 -0.1099 -0.004 -0.0019 0.0059 -2.12 -1.022 3.143 -0.757 -0.365 1.121 -0.707 -0.341 1.048 7 H 1 0.6457 0.7632 0.0253 -0.3873 0.2988 0.8722 0.6581 -0.5729 0.4885 -0.0127 0.003 0.0097 -1.709 0.403 1.306 -0.61 0.144 0.466 -0.57 0.134 0.436 8 C 13 0.9846 0.1286 0.118 -0.1739 0.7822 0.5983 -0.0153 -0.6096 0.7926 -0.0045 -0.0029 0.0074 -2.391 -1.536 3.927 -0.853 -0.548 1.401 -0.797 -0.512 1.31 9 H 1 0.4047 0.8915 -0.2038 0.7118 -0.447 -0.5417 0.574 -0.0742 0.8155 -0.0043 -0.0026 0.0069 -2.303 -1.403 3.707 -0.822 -0.501 1.323 -0.768 -0.468 1.236 10 H 1 -0.5471 -5.0E-4 0.8371 0.7912 -0.3267 0.5169 0.2732 0.9451 0.1791 -0.0225 -0.0156 0.0382 -3.023 -2.096 5.12 -1.079 -0.748 1.827 -1.008 -0.699 1.708 11 C 13 0.6798 -0.1885 0.7088 -0.6239 0.3594 0.694 0.3855 0.9139 -0.1268 -0.0038 3.0E-4 0.0035 -2.026 0.16 1.866 -0.723 0.057 0.666 -0.676 0.053 0.622 12 H 1 0.9162 -0.3396 0.2126 0.3959 0.6855 -0.611 0.0618 0.644 0.7625 -0.0042 -0.0012 0.0055 -2.262 -0.651 2.913 -0.807 -0.232 1.039 -0.754 -0.217 0.972 13 H 1 0.4047 0.4312 0.8064 0.6356 0.5013 -0.5871 -0.6574 0.7502 -0.0712 -0.0027 -0.0012 0.0039 -1.441 -0.629 2.071 -0.514 -0.225 0.739 -0.481 -0.21 0.691 14 H 1 0.8472 0.524 0.0877 0.2498 -0.5387 0.8046 -0.4688 0.6597 0.5873 -0.2639 -0.2464 0.5104 -35.417 -33.07 68.486 -12.638 -11.8 24.438 -11.814 -11.031 22.845 15 C 13 0.7902 -0.0878 -0.6065 -0.2286 0.876 -0.4247 0.5686 0.4743 0.6721 -0.1704 0.066 0.1044 -22.868 8.863 14.004 -8.16 3.163 4.997 -7.628 2.956 4.671 16 C 13 -0.1121 0.8299 -0.5465 0.7498 -0.2903 -0.5946 0.6521 0.4764 0.5897 -0.0083 -0.001 0.0093 -4.435 -0.545 4.981 -1.583 -0.195 1.777 -1.479 -0.182 1.661 17 H 1 0.8561 -0.1142 0.504 0.0369 0.9863 0.1607 -0.5154 -0.119 0.8486 -0.4188 -0.2893 0.7082 -56.204 -38.825 95.029 -20.055 -13.854 33.909 -18.748 -12.951 31.698 18 C 13 0.7123 -0.423 0.5601 -0.0996 0.729 0.6773 0.6948 0.5382 -0.4771 -0.0538 0.0188 0.0349 -7.213 2.528 4.685 -2.574 0.902 1.672 -2.406 0.843 1.563 19 C 13 0.9965 -0.0499 0.0666 0.0389 0.9867 0.1576 -0.0736 -0.1545 0.9853 -1.0029 0.4908 0.5122 -134.582 65.856 68.726 -48.022 23.499 24.523 -44.892 21.967 22.924 20 C 13 0.7645 0.1384 0.6296 0.1032 0.9378 -0.3314 -0.6363 0.3183 0.7027 -0.0542 0.0208 0.0333 -7.27 2.796 4.474 -2.594 0.998 1.597 -2.425 0.933 1.492 21 C 13 0.1462 -0.6012 0.7856 -0.27 0.7398 0.6163 0.9517 0.3022 0.0542 -0.0188 0.0049 0.0138 -10.009 2.636 7.373 -3.572 0.941 2.631 -3.339 0.879 2.459 22 H 1 -0.5086 0.8382 -0.197 -0.3678 -0.0047 0.9299 0.7785 0.5454 0.3107 -0.0176 0.0044 0.0132 -9.39 2.359 7.031 -3.351 0.842 2.509 -3.132 0.787 2.345 23 H 1 -0.3689 -0.1306 0.9202 0.9286 -0.0952 0.3587 0.0407 0.9869 0.1564 -0.0755 0.0118 0.0637 -40.267 6.295 33.972 -14.368 2.246 12.122 -13.432 2.1 11.332 24 H 1 0.1699 0.3043 0.9373 0.3226 0.8815 -0.3447 0.9312 -0.361 -0.0515 -0.019 0.0051 0.0139 -10.14 2.739 7.401 -3.618 0.977 2.641 -3.382 0.914 2.469 25 H 1 0.5544 0.7135 0.4284 -0.3376 -0.2777 0.8994 0.7607 -0.6432 0.087 -0.0175 0.0044 0.0131 -9.359 2.358 7.001 -3.339 0.841 2.498 -3.122 0.786 2.335 26 H 1 1.43328350e+00 1.08445592e-02 1.46701715e-01 1.90247434e+02 2.19328075e+00 1.07533383e+02 1.72423942e+00 5.97202100e-01 9.70518800e+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 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 1 1 1 1 1 1 0.022062086 -0.014969095 -0.026184621 -0.010238296 0.000361905 -0.027251374 -0.019644684 0.002710351 0.030030888 -0.000107003 0.017548885 -0.015727665 0.018571369 -0.012530548 0.008902184 0.000148806 0.013535206 -0.018296392 0.006613137 -0.024588006 0.001085516 -0.008683421 -0.015467995 -0.010553668 -0.022609235 0.002963811 0.003395267 0.021276199 -0.005870450 0.002701390 0.011375461 -0.003985003 -0.001685179 -0.021491448 -0.004983899 0.009983710 -0.002908289 -0.002116365 -0.021610589 -0.005709928 -0.024310818 -0.003363254 0.066696587 0.065139970 0.123850930 -0.051682188 0.003094726 -0.044604651 -0.007031458 0.018161200 -0.016904833 -0.050062474 0.062530529 0.034966820 0.070639439 -0.012902072 -0.041345456 -0.020698335 -0.003378656 0.058637570 0.005573960 -0.049439498 -0.066630035 -0.003375431 0.006255697 0.022956251 -0.009385621 -0.011933894 -0.018040100 0.005122970 0.001150006 -0.014956331 -0.015623605 -0.000672238 0.018179364 0.022143796 0.005471904 -0.005858179 -0.000972393 -0.011775651 0.018322439 0.123850930 0.028717022 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1.0233 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8117 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.54D+02 5.01D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.37D+01 7.67D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 5.15D-01 1.28D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.01D-02 1.23D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.36D-04 1.09D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.43D-06 1.04D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.23D-08 1.05D-05. 43 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.90D-11 8.25D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.84D-13 5.99D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.48D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 617 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9031 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8117 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.63D+02 5.91D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.37D+01 6.82D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 4.83D-01 1.12D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 9.55D-03 1.27D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.30D-04 1.03D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.37D-06 1.02D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.17D-08 8.61D-06. 43 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.00D-11 6.45D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.10D-13 4.34D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 3.52D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7942 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8117 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.72D+02 6.77D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.31D+01 5.49D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 4.67D-01 9.86D-02. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 9.09D-03 1.45D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.13D-04 1.34D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.12D-06 9.57D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.38D-09 6.94D-06. 40 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 6.81D-11 7.59D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 4.61D-13 5.35D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 3.16D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 613 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7537 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8110 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901101. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.77D+02 7.48D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.33D+01 5.55D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 4.84D-01 1.22D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 8.75D-03 1.40D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 9.22D-05 9.67D-04. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 8.87D-07 8.68D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 7.56D-09 7.13D-06. 41 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 5.59D-11 6.21D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 3.84D-13 4.74D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 2.53D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 614 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7293 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8110 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901101. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.78D+02 8.04D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.35D+01 7.38D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 4.91D-01 1.05D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 8.66D-03 1.21D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 8.73D-05 9.61D-04. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 8.22D-07 6.66D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 6.86D-09 6.77D-06. 44 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 4.96D-11 5.37D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 3.41D-13 5.09D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 2.22D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 617 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6899 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901094. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.79D+02 8.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.37D+01 7.29D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 5.18D-01 1.05D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 8.97D-03 1.33D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 9.20D-05 8.17D-04. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 8.44D-07 6.03D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 6.83D-09 5.69D-06. 44 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 4.91D-11 4.38D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 3.38D-13 4.05D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 2.33D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 617 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5946 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8110 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901101. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.87D+02 8.42D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.48D+01 5.94D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 5.89D-01 1.15D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.02D-02 1.59D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.04D-04 9.13D-04. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 9.53D-07 8.12D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 8.10D-09 7.30D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 6.28D-11 5.79D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 4.55D-13 4.96D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 3.49D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5369 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901094. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 7.91D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.49D+01 4.48D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.52D-01 1.30D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.17D-02 1.52D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.24D-04 9.47D-04. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 1.00D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.59D-09 7.80D-06. 40 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.47D-11 7.67D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 6.05D-13 5.35D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.58D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 613 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4683 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.84D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.49D+01 5.23D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.21D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.06D-02 1.33D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.18D-04 9.77D-04. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.07D-06 8.55D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.45D-09 8.05D-06. 40 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.32D-11 6.22D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.94D-13 5.13D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.37D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 614 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4876 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8103 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901094. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.88D+02 8.21D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.52D+01 5.10D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.38D-01 1.12D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.10D-02 1.33D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.21D-04 1.02D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 9.36D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.29D-09 8.21D-06. 41 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.08D-11 7.47D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.76D-13 5.53D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.23D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 614 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4869 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.81D+02 7.97D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.44D+01 5.32D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.06D-01 1.00D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.06D-02 1.32D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.16D-04 1.13D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.04D-06 7.93D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.07D-09 7.61D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 7.92D-11 6.41D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.62D-13 4.82D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.15D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4805 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.84D+02 8.08D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.49D+01 5.19D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.27D-01 1.06D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.36D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.06D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.07D-06 8.22D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.34D-09 7.91D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.23D-11 6.90D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.90D-13 5.67D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.39D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4827 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.15D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.32D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.36D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.49D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.39D-09 8.01D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.31D-11 6.80D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.98D-13 5.78D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.47D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4817 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.10D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.16D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.30D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.40D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.39D-09 8.00D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.32D-11 6.74D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.99D-13 5.74D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.47D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4821 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.16D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.07D-06 8.34D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.37D-09 8.03D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.24D-11 6.84D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.90D-13 5.78D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.39D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4816 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.49D+01 5.17D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.20D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.45D-09 7.97D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.30D-11 6.54D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.85D-13 5.67D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.28D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4797 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.18D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.06D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.10D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.46D-09 7.99D-06. 41 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.31D-11 6.50D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.88D-13 5.71D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.27D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4802 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.18D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.14D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.45D-09 7.99D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.30D-11 6.55D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.86D-13 5.67D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.28D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4798 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.18D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.12D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.45D-09 7.99D-06. 41 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.30D-11 6.57D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.88D-13 5.73D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.28D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4799 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.18D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.13D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.44D-09 8.00D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.29D-11 6.60D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.86D-13 5.69D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.29D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4799 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.18D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.13D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.45D-09 8.00D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.29D-11 6.60D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.86D-13 5.68D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.29D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -427.999448170376 -428.043508672888 -0.044060502511 -428.100791006980 -0.057282334092 -428.108996659065 -0.008205652086 -428.111020892288 -0.002024233223 -428.111804121759 -0.000783229471 -428.112008663386 -0.000204541627 -428.112071542991 -0.000062879605 -428.112155427518 -0.000083884527 -428.112198352442 -0.000042924924 -428.112217669532 -0.000019317090 -428.112224265001 -0.000006595470 -428.112225417326 -0.000001152325 -428.112225598165 -0.000000180839 -428.112225630509 -0.000000032344 -428.112225634758 -0.000000004249 -428.112225635722 -0.000000000964 -428.112225636019 -0.000000000297 -428.112225636092 -0.000000000073 -428.112225636086 0.000000000006 -428.112225636 20 0.4799 4.228011432474e+02 -2.245433605462e+03 7.659926402034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099601 LenY= 3221039135 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. Fock matrices will be formed incrementally for 20 cycles. 0.4799 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.18D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.13D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.44D-09 8.00D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.29D-11 6.60D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.86D-13 5.68D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.29D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.117 11.937 108.831 5.833 2.493 100.518 167.767 9.187 128.331 6.181 1.380 122.539 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 C C C H H H H C H H C H H H C C H C C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 -0.01091 0.02561 0.03129 0.00031 0.00041 -0.00025 0.00076 0.00030 0.00172 0.00075 0.04481 -0.00409 -0.00068 -0.00060 0.28300 -0.15666 0.00373 0.09263 0.00221 -0.08021 0.01543 -0.00696 -0.00032 0.00544 -0.00575 -0.00053 -0.02452 -6.13367 14.39499 17.58705 0.70151 0.92125 -0.55682 1.69645 0.16591 3.85126 1.67656 25.18987 -9.15147 -1.51016 -1.33503 159.07571 -88.05588 8.32954 52.06876 1.23953 -45.08591 8.67173 -15.54676 -0.71183 12.16647 -12.85596 -1.18021 -54.80830 -2.18865 5.13649 6.27550 0.25032 0.32872 -0.19869 0.60534 0.05920 1.37423 0.59824 8.98837 -3.26547 -0.53886 -0.47637 56.76217 -31.42053 2.97219 18.57943 0.44229 -16.08778 3.09429 -5.54747 -0.25400 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0.098617 -0.018293 0.050370 -0.009058 0.214404 0.003242 -0.001650 0.000624 -0.017056 -0.006198 -0.007177 -0.006035 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 -0.002601 -0.016371 -0.030642 -0.001547 0.006148 -0.002577 -0.000528 -0.008015 -0.001498 -0.002785 -0.016389 0.004746 0.001785 -0.002600 -0.436464 -0.055722 0.003203 0.043455 0.009395 0.241262 0.026234 -0.003713 -0.000129 0.004027 -0.000263 -0.003939 0.000530 -0.015806 -0.009426 -0.003724 -0.005133 -0.003476 -0.001443 0.000575 0.004715 -0.001830 0.006445 0.003582 -0.002043 0.000629 0.000269 -0.156293 0.181779 0.003770 -0.076360 -0.038361 -0.098566 -0.000680 0.004353 -0.000636 0.014386 0.002784 -0.006628 0.001502 0.000346 0.012402 -0.000660 -0.002054 -0.003009 0.002793 0.001012 -0.007303 -0.007839 -0.001347 -0.006252 -0.000208 0.002121 -0.000542 0.177892 0.043948 0.014204 -0.029047 0.007150 0.039416 0.015497 0.002774 -0.003091 0.021999 -0.000822 -0.003306 -0.001856 0.4933 0.7324 0.4693 -0.4598 0.6775 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-0.136 0.763 -0.586 -0.127 0.713 7 H 1 0.5399 0.807 0.2393 -0.655 0.2242 0.7216 0.5287 -0.5463 0.6496 -0.0105 -0.003 0.0135 -1.405 -0.407 1.811 -0.501 -0.145 0.646 -0.469 -0.136 0.604 8 C 13 0.8466 0.3752 0.3775 -0.532 0.6179 0.5789 -0.016 -0.6909 0.7227 -0.0082 -0.003 0.0112 -4.383 -1.602 5.985 -1.564 -0.572 2.136 -1.462 -0.535 1.996 9 H 1 0.4757 0.8571 -0.1976 -0.5901 0.4776 0.6508 0.6522 -0.193 0.733 -0.0062 -0.0034 0.0096 -3.309 -1.793 5.101 -1.181 -0.64 1.82 -1.104 -0.598 1.702 10 H 1 -0.6287 -0.1073 0.7702 0.7108 0.3224 0.6252 -0.3154 0.9405 -0.1264 -0.0201 -0.0172 0.0374 -2.701 -2.312 5.013 -0.964 -0.825 1.789 -0.901 -0.771 1.672 11 C 13 0.7599 -0.5706 0.3114 -0.0834 0.3895 0.9172 0.6447 0.7229 -0.2484 -0.0051 -4.0E-4 0.0054 -2.705 -0.197 2.903 -0.965 -0.07 1.036 -0.902 -0.066 0.968 12 H 1 0.9033 -0.4262 0.0487 0.3846 0.7545 -0.5318 0.1899 0.4991 0.8455 -0.0039 -5.0E-4 0.0044 -2.088 -0.252 2.34 -0.745 -0.09 0.835 -0.696 -0.084 0.781 13 H 1 0.89 0.4559 0.003 -0.0687 0.1276 0.9894 -0.4507 0.8809 -0.1449 -0.0029 -6.0E-4 0.0036 -1.562 -0.345 1.907 -0.557 -0.123 0.68 -0.521 -0.115 0.636 14 H 1 0.7802 0.599 0.1802 0.0258 -0.3186 0.9475 -0.625 0.7346 0.264 -0.3238 -0.3026 0.6264 -43.454 -40.604 84.058 -15.505 -14.488 29.994 -14.495 -13.544 28.039 15 C 13 0.9149 0.1302 -0.3822 -0.3679 0.6588 -0.6562 0.1663 0.741 0.6506 -0.3515 0.1564 0.1951 -47.173 20.987 26.186 -16.832 7.489 9.344 -15.735 7.0 8.735 16 C 13 -0.1188 -0.3029 0.9456 0.9803 -0.187 0.0632 0.1576 0.9345 0.3192 -0.0233 -0.0018 0.0252 -12.441 -0.98 13.421 -4.439 -0.35 4.789 -4.15 -0.327 4.477 17 H 1 0.781 -0.5221 0.3426 0.2991 0.7944 0.5287 -0.5482 -0.3105 0.7766 -0.0794 -0.0365 0.1159 -10.659 -4.893 15.552 -3.803 -1.746 5.549 -3.555 -1.632 5.187 18 C 13 0.7075 -0.1648 0.6872 -0.0265 0.9655 0.2589 0.7062 0.2014 -0.6788 -0.0503 0.0215 0.0287 -6.746 2.891 3.855 -2.407 1.031 1.376 -2.25 0.964 1.286 19 C 13 0.909 -0.3866 0.1558 0.291 0.8562 0.4268 -0.2984 -0.3426 0.8908 -0.4585 0.2263 0.2323 -61.531 30.364 31.167 -21.956 10.835 11.121 -20.524 10.128 10.396 20 C 13 -0.3649 0.8784 -0.3087 -0.304 0.201 0.9312 0.88 0.4336 0.1937 -0.0417 0.0068 0.0348 -5.59 0.914 4.677 -1.995 0.326 1.669 -1.865 0.305 1.56 21 C 13 -0.5802 -0.4711 0.6644 0.2376 0.6824 0.6913 0.7791 -0.5589 0.284 -0.0074 0.0026 0.0048 -3.958 1.379 2.579 -1.412 0.492 0.92 -1.32 0.46 0.86 22 H 1 0.0497 0.8825 0.4677 0.4401 -0.4397 0.7829 0.8966 0.167 -0.4102 -0.0053 0.002 0.0033 -2.815 1.069 1.746 -1.004 0.381 0.623 -0.939 0.356 0.582 23 H 1 -0.3199 -0.3803 0.8678 0.8741 -0.4718 0.1155 0.3655 0.7955 0.4833 -0.032 0.002 0.03 -17.073 1.05 16.023 -6.092 0.375 5.717 -5.695 0.35 5.345 24 H 1 -0.2124 0.1008 0.972 0.0943 0.9921 -0.0823 0.9726 -0.0741 0.2202 -0.0069 5.0E-4 0.0064 -3.677 0.277 3.4 -1.312 0.099 1.213 -1.227 0.092 1.134 25 H 1 0.2794 0.6113 0.7404 -0.06 0.7808 -0.622 0.9583 -0.1293 -0.2548 -0.0124 -0.0037 0.0161 -6.62 -1.956 8.576 -2.362 -0.698 3.06 -2.208 -0.653 2.861 26 H 1 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Rotating derivatives to standard orientation. 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0.203514e+03 2.308594 5.315733 0.100000e+01 0.000000 0.000000 0.708594e+08 7.850397 18.076208 0.767987e+06 5.885354 13.551529 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6471 -0.8656 -0.5644 1.2192 -68.3507 -70.3921 -67.5092 0.4368 0.2841 -0.2238 0.4000 -1.6415 1.2415 0.4368 0.2841 -0.2238 0.9761 -3.7802 -4.9909 -0.2349 -0.4284 4.5035 -1.9284 -0.2068 -0.8008 0.3003 -1821.5052 -461.5031 -319.8068 14.9522 -8.2819 2.4606 2.4263 1.1012 -1.7783 -377.6060 -354.5089 -126.1239 7.1502 2.8410 -2.9416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -428.1122256 0.479887 0. 0.038904 8.684E-9 6.513E-7 0.2387242 0.2483079 C01 [X(C11H16)] -0.4026708 0.0989559 -0.2411666 0.5172057 -0.2383816 -0.025302 0.1537966 -0.0395283 -0.0586565 0.0061143 0.0484288 0.1331591 0.0325953 0.026288 -0.0260296 0.0945413 0.2144165 0.0036848 -0.0547577 0.0416713 -0.01453 -0.0865705 0.0618553 0.0462308 0.0518123 -0.0057656 -0.020338 0.101441 -0.0609174 0.0808341 0.0205374 0.0093346 -0.0122039 -0.0604034 -0.0518213 0.083616 0.0850542 0.0727459 -0.059686 -0.2010474 0.0412983 -0.0344351 0.0471754 0.0055316 -0.0088296 -0.086064 -0.0266968 0.0075395 0.0373215 -0.0297303 -0.0572483 0.0163168 0.0038916 0.0162635 0.0352436 -0.0714576 -0.1622092 -0.0666628 0.100554 0.0107769 0.1647949 -0.1507802 -0.0376129 -0.003638 0.0014593 0.0387942 0.0943549 -0.0574408 0.0401555 -0.0526265 -0.0231105 0.0477027 0.448887 -0.3905811 0.0204638 -0.0458696 -0.0516636 0.1353619 0.0155341 0.0428215 -0.0153294 0.0377555 0.0305085 -0.0496866 -0.0821756 0.0919025 -0.1118869 0.0646256 0.0035762 0.0304968 -0.0693417 0.0336708 0.0035885 0.4344451 -0.14186 0.0135876 0.0700559 0.0343661 0.0066042 -0.126043 0.0379789 0.0996033 -0.0993325 -0.1060088 0.0314257 0.0642027 -0.0506878 -0.0184338 0.1800757 0.0329013 -0.001715 0.0430033 0.0012529 -0.0282156 -0.0043631 0.0079668 -0.018404 -0.0691113 -0.0567844 -0.1359714 0.0382668 -0.0843585 0.0092182 0.0146148 -0.2786149 -0.0189142 0.0824171 -0.0667453 0.0439987 0.2090722 -0.257903 -0.0051182 -1.1312541 0.6690245 -0.0255745 -0.4200707 0.1271867 -0.113979 -1.0838858 0.7528637 -0.0659947 0.3875278 -0.255588 0.0724217 -0.1601753 0.2005437 0.1189342 0.0375268 -0.0089321 0.0429176 0.0026969 -0.0908423 0.0241834 0.0140977 0.0427163 -0.0940666 0.0411929 -0.0887487 0.0036257 -0.5081507 0.2812045 -0.0910982 0.0622988 -0.131904 -0.0950878 0.3576708 -0.1874485 -0.0821494 -0.3723793 0.2562874 0.1476371 0.0211009 0.0989563 0.0943379 0.2088267 -0.1282076 0.0141679 1.2345554 -1.2135709 -0.1004245 -0.3231825 0.3851735 0.1017368 0.0510563 -0.0555801 0.0205572 -0.3574772 0.2696944 0.1440368 -0.1755247 0.0638576 0.1040683 -0.1858998 0.1316021 0.0522096 0.1742923 -0.0282529 -0.072988 0.0939846 -0.0527266 -0.0267554 -0.020318 0.0329167 -0.028762 -0.0678986 0.1498709 -0.0625316 -0.0847935 -0.0500439 -0.065973 -0.0526452 0.0074158 0.0381441 0.0931378 0.0253097 -0.0347736 0.0524221 0.0107093 -0.0200259 0.0417906 0.0226545 0.0783222 0.108919 -0.065174 -0.1328738 0.0757226 -0.1314419 -0.1046387 -0.1082841 0.0503001 -0.0443225 0.0744611 0.1147058 0.0259002 0.093019 -0.0816663 0.0354791 -0.1321748 0.1060254 -0.0150326 -0.2785077 0.1750693 0.1142354 0.1830682 -0.1075432 0.0617869 152.0351993|-46.5357716|151.7053096|-8.6868474|13.8257157|104.7251487 -0.000000363 -0.000000634 -0.000000861 -0.000000728 -0.000000131 -0.000000210 -0.000000958 -0.000000448 -0.000000707 -0.000000467 -0.000000624 -0.000000892 -0.000000187 -0.000000895 -0.000001235 -0.000001369 -0.000000380 -0.000000623 -0.000001119 -0.000000683 -0.000001017 -0.000000021 -0.000000278 -0.000000344 0.000000254 -0.000000038 -0.000000032 0.000000049 -0.000000515 -0.000000696 -0.000000605 0.000000221 0.000000195 -0.000000503 0.000000457 0.000000588 -0.000001082 0.000000297 0.000000330 -0.000001020 -0.000000057 -0.000000152 0.000000223 -0.000000478 -0.000000448 -0.000000226 0.000000058 0.000000089 -0.000000265 0.000000105 0.000000078 0.000000560 0.000000248 0.000000582 0.000000651 0.000000693 0.000000995 0.000000764 0.000000408 0.000000449 0.000001225 0.000000110 0.000000261 0.000001038 0.000000873 0.000001279 0.000000210 0.000000831 0.000001151 0.000000585 0.000000119 0.000000223 0.000001679 0.000000266 0.000000494 0.000001197 -0.000000105 -0.000000108 0.000000477 0.000000579 0.000000611 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27/rA:27nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.985,.4441,-.2639;-3.7419,-1.2783,.0303;-2.4685,-.96,-.8056;-1.8677,1.1821,-1.0712;-1.0196,.3549,.2587;-2.6834,-.9356,-1.8859;-1.7043,-1.7359,-.6434;-3.3955,-.5843,1.3602;-4.2327,-.5792,2.0782;-2.505,-.9952,1.8602;-4.9189,-.3722,-.4152;-5.837,-.6272,.1485;-5.1594,-.4568,-1.4863;-3.9853,-2.3526,.0587;-3.1456,.7512,.6668;-4.3395,1.0151,-.0773;-4.2431,1.6883,-.9361;-5.6139,1.9362,1.2127;-6.6766,2.8579,.6429;-5.3035,3.4256,.6395;-4.8739,3.0026,1.9913;-7.415,3.303,1.3316;-7.1141,2.5556,-.3177;-4.6852,3.7277,-.2055;-5.3661,3.451,2.8687;-3.7996,2.8036,2.1304;-5.7937,.9025,1.5398; Gaussian 16 GINC-N6432 ZW519 ABO_D-TS ES64L-G16RevA.03 75 C1[X(C11H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27/rA:27nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.985,.4441,-.2639;-3.7419,-1.2783,.0303;-2.4685,-.96,-.8056;-1.8677,1.1821,-1.0712;-1.0196,.3549,.2587;-2.6834,-.9356,-1.8859;-1.7043,-1.7359,-.6434;-3.3955,-.5843,1.3602;-4.2327,-.5792,2.0782;-2.505,-.9952,1.8602;-4.9189,-.3722,-.4152;-5.837,-.6272,.1485;-5.1594,-.4568,-1.4863;-3.9853,-2.3526,.0587;-3.1456,.7512,.6668;-4.3395,1.0151,-.0773;-4.2431,1.6883,-.9361;-5.6139,1.9362,1.2127;-6.6766,2.8579,.6429;-5.3035,3.4256,.6395;-4.8739,3.0026,1.9913;-7.415,3.303,1.3316;-7.1141,2.5556,-.3177;-4.6852,3.7277,-.2055;-5.3661,3.451,2.8687;-3.7996,2.8036,2.1304;-5.7937,.9025,1.5398; ABO_D-TS Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "ABO_D-TS.chk" Berny optimization. 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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 19 19 19 20 20 21 21 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 27 19 21 27 20 22 23 21 24 25 26 1.5806 1.1 1.1014 1.519 1.5562 1.5395 1.5508 1.1019 1.1017 1.1011 1.103 1.1008 1.5254 1.1071 1.1011 1.5409 1.4314 1.0955 2.0338 2.1776 1.5177 1.5136 1.099 1.4858 1.1035 1.098 1.4802 1.0898 1.1014 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 11 15 15 15 17 17 16 16 19 19 21 18 18 18 20 20 22 19 19 21 18 18 18 20 20 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 18 27 17 18 27 18 27 19 21 21 27 27 20 22 23 22 23 23 21 24 24 20 25 26 25 26 26 112.1532 111.0279 98.9688 107.9995 113.2937 113.2855 100.8165 110.3176 113.2089 98.9459 117.8335 114.1698 104.3543 112.0913 111.2997 111.8114 110.1575 107.1826 113.1806 113.9622 92.2289 108.6672 114.5959 113.6221 110.3976 113.5976 100.2369 107.2435 114.0504 111.3893 103.101 110.8599 105.1328 105.1644 114.4789 108.1331 82.254 116.5801 106.0512 99.2932 105.9105 132.2781 118.4014 109.8126 96.1777 124.6401 126.1223 65.5331 118.6311 116.1194 117.7587 118.1264 112.9816 99.0318 129.2004 128.511 65.7702 118.5611 114.4951 118.7772 116.7496 114.1332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 16 16 16 21 21 21 27 27 27 16 16 16 19 19 19 27 27 27 18 18 22 22 23 23 19 19 19 24 24 24 1 1 1 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 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 21 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 18 27 15 17 18 27 15 17 18 27 11 17 18 27 11 17 18 27 19 21 19 21 19 21 20 22 23 20 22 23 20 22 23 20 25 26 20 25 26 20 25 26 21 24 21 24 21 24 18 25 26 18 25 26 -125.8277 -4.6441 115.3852 113.2446 -125.5719 -5.5425 -6.0586 115.1249 -124.8457 42.6706 -69.3857 161.5901 49.5338 -74.9362 173.0075 -31.4495 -152.8187 88.1119 72.4111 -48.9582 -168.0275 -158.2569 80.3738 -38.6955 172.8989 -62.2582 54.8791 60.0729 -175.0842 -57.9468 -63.4193 61.4235 178.5609 177.5798 57.0782 -61.8236 -77.2989 162.1995 43.2977 48.7671 -71.7345 169.3637 -61.9722 54.2383 -178.7836 -62.5731 55.4558 171.6663 -9.5482 119.7065 -122.5152 -107.1327 108.3846 -122.3607 -4.5824 10.8001 -130.053 -0.7983 116.98 132.3625 82.2072 -45.7915 -163.3671 166.632 -28.5454 -156.5441 85.8802 55.8794 -93.6456 157.3983 153.9805 45.0244 29.4976 -79.4585 -74.7566 175.6967 35.9589 41.7374 -67.8093 152.4529 -175.561 74.8923 -64.8455 81.3634 -167.7771 -28.3515 -41.8337 69.0258 -151.5486 176.2784 -72.8621 66.5635 -43.2589 117.3425 67.56 -131.8386 -151.0297 9.5717 43.3034 -67.2435 149.7022 -117.4925 131.9605 -11.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.15413 0.00295 0.00383 0.00567 0.00828 0.00930 0.01703 0.01791 0.01847 0.02039 0.02137 0.02338 0.02516 0.02719 0.03084 0.03117 0.03383 0.03523 0.03619 0.03713 0.03945 0.04146 0.04425 0.04464 0.04746 0.04900 0.05008 0.05156 0.05293 0.05395 0.05548 0.05587 0.05829 0.05928 0.05967 0.06657 0.06765 0.07347 0.07511 0.08214 0.08466 0.08617 0.09468 0.09942 0.10980 0.14865 0.17307 0.19429 0.19594 0.20202 0.20390 0.21608 0.22184 0.24024 0.25838 0.26094 0.27946 0.28934 0.30072 0.32399 0.33218 0.33538 0.33599 0.33659 0.33806 0.33838 0.33993 0.34090 0.34105 0.34321 0.34430 0.34591 0.35040 0.35358 0.36980 R19 A48 A57 D90 D81 1 0.52837 -0.22927 -0.22230 -0.19411 0.18717 R17 D99 D93 D91 D100 Angle between quadratic step and forces= 65.22 degrees. 1 2 0.00000726 0.00000000 0.00000000 0.00000000 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 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 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 2.98696 2.07878 2.08140 2.87054 2.94078 2.90927 2.93054 2.08233 2.08193 2.08071 2.08428 2.08021 2.88259 2.09212 2.08069 2.91193 2.70490 2.07011 3.84341 4.11516 2.86804 2.86031 2.07681 2.80766 2.08527 2.07491 2.79714 2.05935 2.08132 2.08128 1.95744 1.93780 1.72733 1.88495 1.97735 1.97720 1.75958 1.92540 1.97587 1.72693 2.05658 1.99264 1.82133 1.95636 1.94255 1.95148 1.92261 1.87069 1.97537 1.98902 1.60970 1.89660 2.00007 1.98308 1.92680 1.98265 1.74946 1.87175 1.99055 1.94411 1.79945 1.93487 1.83491 1.83546 1.99803 1.88728 1.43560 2.03471 1.85094 1.73299 1.84849 2.30869 2.06649 1.91659 1.67862 2.17538 2.20125 1.14377 2.07050 2.02667 2.05528 2.06170 1.97190 1.72843 2.25497 2.24294 1.14791 2.06928 1.99832 2.07305 2.03766 1.99200 -2.19611 -0.08106 2.01385 1.97649 -2.19164 -0.09673 -0.10574 2.00931 -2.17897 0.74474 -1.21101 2.82028 0.86453 -1.30788 3.01955 -0.54890 -2.66719 1.53784 1.26381 -0.85448 -2.93263 -2.76210 1.40279 -0.67536 3.01765 -1.08661 0.95782 1.04847 -3.05580 -1.01136 -1.10688 1.07204 3.11647 3.09935 0.99620 -1.07903 -1.34912 2.83092 0.75569 0.85115 -1.25200 2.95595 -1.08162 0.94664 -3.12036 -1.09211 0.96789 2.99614 -0.16665 2.08927 -2.13829 -1.86982 1.89167 -2.13560 -0.07998 0.18850 -2.26985 -0.01393 2.04169 2.31016 1.43479 -0.79921 -2.85129 2.90828 -0.49821 -2.73221 1.49889 0.97528 -1.63442 2.74712 2.68747 0.78582 0.51483 -1.38681 -1.30475 3.06649 0.62760 0.72845 -1.18350 2.66080 -3.06412 1.30712 -1.13177 1.42006 -2.92826 -0.49483 -0.73014 1.20473 -2.64502 3.07664 -1.27168 1.16175 -0.75501 2.04801 1.17914 -2.30102 -2.63597 0.16706 0.75579 -1.17362 2.61280 -2.05063 2.30315 -0.19362 -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 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-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 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 2.98696 2.07878 2.08140 2.87054 2.94078 2.90927 2.93054 2.08233 2.08193 2.08071 2.08428 2.08021 2.88259 2.09212 2.08069 2.91193 2.70490 2.07011 3.84341 4.11516 2.86804 2.86031 2.07681 2.80766 2.08527 2.07491 2.79714 2.05935 2.08132 2.08128 1.95744 1.93780 1.72733 1.88495 1.97735 1.97720 1.75958 1.92540 1.97587 1.72693 2.05658 1.99264 1.82133 1.95636 1.94255 1.95148 1.92261 1.87069 1.97537 1.98902 1.60970 1.89660 2.00008 1.98308 1.92680 1.98265 1.74946 1.87175 1.99056 1.94411 1.79945 1.93487 1.83491 1.83546 1.99803 1.88728 1.43561 2.03470 1.85094 1.73299 1.84849 2.30869 2.06649 1.91659 1.67862 2.17538 2.20125 1.14377 2.07050 2.02667 2.05528 2.06170 1.97190 1.72843 2.25497 2.24294 1.14791 2.06928 1.99832 2.07305 2.03767 1.99200 -2.19611 -0.08106 2.01385 1.97649 -2.19164 -0.09673 -0.10574 2.00931 -2.17897 0.74474 -1.21101 2.82028 0.86453 -1.30788 3.01955 -0.54890 -2.66719 1.53784 1.26381 -0.85448 -2.93263 -2.76210 1.40279 -0.67536 3.01766 -1.08661 0.95782 1.04847 -3.05580 -1.01136 -1.10688 1.07204 3.11648 3.09935 0.99620 -1.07903 -1.34912 2.83092 0.75569 0.85115 -1.25200 2.95595 -1.08162 0.94664 -3.12036 -1.09211 0.96789 2.99614 -0.16665 2.08927 -2.13829 -1.86981 1.89167 -2.13560 -0.07998 0.18850 -2.26985 -0.01393 2.04169 2.31017 1.43479 -0.79921 -2.85129 2.90828 -0.49821 -2.73221 1.49889 0.97528 -1.63441 2.74713 2.68748 0.78584 0.51484 -1.38680 -1.30475 3.06649 0.62760 0.72845 -1.18350 2.66080 -3.06412 1.30712 -1.13177 1.42006 -2.92826 -0.49483 -0.73014 1.20473 -2.64502 3.07664 -1.27168 1.16175 -0.75501 2.04801 1.17914 -2.30102 -2.63597 0.16706 0.75579 -1.17362 2.61280 -2.05063 2.30315 -0.19362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.307126e-12 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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 19 19 19 20 20 21 21 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 27 19 21 27 20 22 23 21 24 25 26 1.5806 1.1 1.1014 1.519 1.5562 1.5395 1.5508 1.1019 1.1017 1.1011 1.103 1.1008 1.5254 1.1071 1.1011 1.5409 1.4314 1.0955 2.0338 2.1776 1.5177 1.5136 1.099 1.4858 1.1035 1.098 1.4802 1.0898 1.1014 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 11 15 15 15 17 17 16 16 19 19 21 18 18 18 20 20 22 19 19 21 18 18 18 20 20 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 18 27 17 18 27 18 27 19 21 21 27 27 20 22 23 22 23 23 21 24 24 20 25 26 25 26 26 112.1532 111.0279 98.9688 107.9995 113.2937 113.2855 100.8165 110.3176 113.2089 98.9459 117.8335 114.1698 104.3543 112.0913 111.2997 111.8114 110.1575 107.1826 113.1806 113.9622 92.2289 108.6672 114.5959 113.6221 110.3976 113.5976 100.2369 107.2435 114.0504 111.3893 103.101 110.8599 105.1328 105.1644 114.4789 108.1331 82.254 116.5801 106.0512 99.2932 105.9105 132.2781 118.4014 109.8126 96.1777 124.6401 126.1223 65.5331 118.6311 116.1194 117.7587 118.1264 112.9816 99.0318 129.2004 128.511 65.7702 118.5611 114.4951 118.7772 116.7496 114.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 16 16 16 21 21 21 27 27 27 16 16 16 19 19 19 27 27 27 18 18 22 22 23 23 19 19 19 24 24 1 1 1 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 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 18 27 15 17 18 27 15 17 18 27 11 17 18 27 11 17 18 27 19 21 19 21 19 21 20 22 23 20 22 23 20 22 23 20 25 26 20 25 26 20 25 26 21 24 21 24 21 24 18 25 26 18 25 -125.8277 -4.6441 115.3852 113.2446 -125.5719 -5.5425 -6.0586 115.1249 -124.8457 42.6706 -69.3857 161.5901 49.5338 -74.9362 173.0075 -31.4495 -152.8187 88.1119 72.4111 -48.9582 -168.0275 -158.2569 80.3738 -38.6955 172.8989 -62.2582 54.8791 60.0729 -175.0842 -57.9468 -63.4193 61.4235 178.5609 177.5798 57.0782 -61.8236 -77.2989 162.1995 43.2977 48.7671 -71.7345 169.3637 -61.9722 54.2383 -178.7836 -62.5731 55.4558 171.6663 -9.5482 119.7065 -122.5152 -107.1327 108.3846 -122.3607 -4.5824 10.8001 -130.053 -0.7983 116.98 132.3625 82.2072 -45.7915 -163.3671 166.632 -28.5454 -156.5441 85.8802 55.8794 -93.6456 157.3983 153.9805 45.0244 29.4976 -79.4585 -74.7566 175.6967 35.9589 41.7374 -67.8093 152.4529 -175.561 74.8923 -64.8455 81.3634 -167.7771 -28.3515 -41.8337 69.0258 -151.5486 176.2784 -72.8621 66.5635 -43.2589 117.3425 67.56 -131.8386 -151.0297 9.5717 43.3034 -67.2435 149.7022 -117.4925 131.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 234 A 234 387 245 41 41 628.5487707644 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0211743897 0.000000 2.477856 0.000000 1.580630 1.556194 0.000000 1.100045 3.283211 2.240494 0.000000 1.101428 3.182868 2.227313 1.781024 0.000000 2.240976 2.215746 1.101708 2.411193 3.005501 0.000000 2.230492 2.194311 1.101062 2.953721 2.377880 1.772798 0.000000 2.384264 1.539518 2.385595 3.371319 2.782167 3.341732 2.863665 0.000000 3.403629 2.218876 3.402026 4.314377 3.808862 4.270944 3.890739 1.102954 0.000000 2.617956 2.226754 2.666277 3.706693 2.567910 3.750771 2.730904 1.100801 1.790388 0.000000 3.049049 1.550773 2.550010 3.486514 4.023353 2.734549 3.499342 2.348940 2.594304 3.375218 0.000000 4.019375 2.197123 3.516821 4.529500 4.917736 3.765472 4.351475 2.725945 2.509886 3.763928 1.107104 0.000000 3.518889 2.232548 2.820936 3.700511 4.565321 2.553317 3.779440 3.351107 3.684980 4.305165 1.101055 1.777835 0.000000 3.453525 1.101921 2.233277 4.272627 4.020759 2.735762 2.465018 2.273430 2.698953 2.697980 2.240193 2.532566 2.712880 0.000000 1.519025 2.208987 2.356787 2.199797 2.200766 3.094344 3.159039 1.525399 2.223481 2.210044 2.361618 3.067952 3.186013 3.272409 0.000000 2.429964 2.372493 2.816457 2.669395 3.401590 3.133572 3.851393 2.348545 2.683132 3.340730 1.540929 2.233975 2.196435 3.389093 1.431373 0.000000 2.664383 3.160032 3.190535 2.432504 3.687355 3.196788 4.272729 3.340062 3.771924 4.247487 2.230106 3.012998 2.396605 4.169544 2.156862 1.095456 0.000000 4.192387 3.903325 4.728163 4.451865 4.951643 5.141657 5.675824 3.361010 2.997356 4.321768 2.908909 2.784501 3.635654 4.730586 2.791991 2.033844 2.560876 0.000000 5.353501 5.108458 5.863690 5.373255 6.197929 6.060629 6.890689 4.809272 4.454917 5.807760 3.826565 3.618782 4.221745 5.893585 4.111816 3.062083 3.127815 1.517702 0.000000 4.551723 4.993637 5.418381 4.445735 5.284516 5.680011 6.421931 4.498797 4.387999 5.372587 3.960183 4.117109 4.428645 5.955056 3.436550 2.693176 2.573971 1.625742 1.485750 0.000000 4.469633 4.842826 5.413912 4.661549 4.986737 5.944749 6.280220 3.930618 3.639738 4.648720 4.145124 4.183157 4.913538 5.762175 3.132114 2.917943 3.270349 1.513612 2.255850 1.480181 0.000000 6.340673 6.014463 6.870876 6.406576 7.123464 7.120825 7.867878 5.591831 5.075014 6.546878 4.773760 4.397329 5.211991 6.735682 5.018155 4.083846 4.220295 2.264081 1.103480 2.225378 2.642497 0.000000 5.546992 5.117822 5.846316 5.475307 6.505264 5.854824 6.912977 5.148058 4.885657 6.212482 3.660662 3.461043 3.776432 5.832855 4.469282 3.182631 3.062232 2.230757 1.097995 2.225116 3.248064 1.835586 0.000000 4.251675 5.099560 5.219978 3.894598 5.002785 5.345780 6.239273 4.765291 4.895815 5.596929 4.111846 4.518500 4.401768 6.126174 3.462787 2.737479 2.211005 2.466383 2.332745 1.089759 2.321052 3.161432 2.699199 0.000000 5.503298 5.749837 6.430620 5.736610 5.940497 7.003179 7.255836 4.737357 4.260503 5.382480 5.059647 4.924702 5.854866 6.594264 4.131322 3.957972 4.341030 2.257901 2.650097 2.230160 1.101387 2.565626 3.743001 3.160746 0.000000 3.820082 4.590854 4.955458 4.075734 4.150641 5.599838 5.717657 3.497817 3.410837 4.022409 4.221179 4.455268 5.055708 5.559969 2.604299 2.892046 3.293072 2.210517 3.239230 2.207133 1.101364 3.736122 4.128029 2.663562 1.848776 0.000000 4.239073 3.353306 4.475163 4.723217 4.973267 4.978744 5.333945 2.827443 2.218574 3.810431 2.492401 2.068254 3.377491 4.007495 2.792437 2.177648 3.025192 1.098999 2.325385 2.723309 2.336681 2.904165 2.815386 3.500866 2.905748 2.817693 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27/rA:27nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8751,1.3169,-.669;2.0354,-.8937,.4388;2.7825,.0265,-.5695;1.6008,1.5521,-1.708;2.3884,2.1946,-.2455;2.9166,-.4621,-1.5478;3.7859,.2716,-.1881;1.3743,.1549,1.3518;.6775,-.2853,2.0849;2.0906,.7964,1.8876;.7588,-1.4838,-.2146;.2495,-2.1727,.4867;.9572,-2.0474,-1.1394;2.6904,-1.6451,.9085;.7002,.8455,.1705;-.0249,-.1887,-.5029;-.2495,-.0203,-1.5618;-1.8249,-.316,.4354;-3.0118,-.8454,-.3485;-2.6098,.5406,-.7018;-2.385,1.072,.6613;-3.9727,-.9839,.1761;-2.7972,-1.646,-1.0686;-2.2435,.9307,-1.6512;-3.249,1.188,1.3343;-1.623,1.8603,.7666;-1.2402,-.9039,1.1566; 2.5053614 0.7371472 0.6915176 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -428.112225636082 -428.112225636 1 0.4799 4.228011427104e+02 -2.245433609226e+03 7.659926445048e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221099601 LenY= 3221039135 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. Fock matrices will be formed incrementally for 20 cycles. 0.4799 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8089 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1524901080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D+02 8.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 1.50D+01 5.18D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 6.29D-01 1.07D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-02 1.35D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.20D-04 1.07D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.08D-06 8.13D-05. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 9.44D-09 8.00D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 8.29D-11 6.60D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 5.86D-13 5.68D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 4.29D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.117 11.937 108.831 5.833 2.493 100.518 167.767 9.187 128.331 6.181 1.380 122.539 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 C C C H H H H C H H C H H H C C H C C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 -0.01091 0.02561 0.03129 0.00031 0.00041 -0.00025 0.00076 0.00030 0.00172 0.00075 0.04481 -0.00409 -0.00068 -0.00060 0.28300 -0.15666 0.00373 0.09263 0.00221 -0.08021 0.01543 -0.00696 -0.00032 0.00544 -0.00575 -0.00053 -0.02452 -6.13362 14.39497 17.58702 0.70149 0.92122 -0.55681 1.69645 0.16589 3.85127 1.67657 25.18993 -9.15150 -1.51019 -1.33503 159.07572 -88.05588 8.32957 52.06878 1.23948 -45.08592 8.67169 -15.54677 -0.71182 12.16649 -12.85597 -1.18019 -54.80828 -2.18863 5.13648 6.27549 0.25031 0.32871 -0.19868 0.60534 0.05919 1.37423 0.59824 8.98839 -3.26548 -0.53887 -0.47637 56.76217 -31.42053 2.97220 18.57944 0.44228 -16.08778 3.09427 -5.54747 -0.25399 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