Gaussian 16 GINC-N7363 ZW519 D-TS-BCB-cyclooctyne-1_85-fo_tight_redo ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 45 258 (5D, 7F) def2SVP 84 84 84 84 84 84 84 C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3876,.3206,-.0414;.1712,1.7042,-.1265;-.0317,-.8563,.2348;1.6227,1.7945,.3436;.0918,2.0753,-1.1656;-.4511,2.3879,.4786;1.0311,-1.8228,.5641;2.6497,1.001,-.4865;1.9051,2.8602,.3336;1.6742,1.4772,1.3991;2.3289,-1.6145,-.2313;1.2501,-1.7529,1.6458;.6912,-2.86,.4033;3.1389,-.3488,.0684;2.2662,.8562,-1.5122;3.5437,1.6353,-.5964;2.98,-2.4829,-.0323;2.0941,-1.6497,-1.3093;3.286,-.2596,1.1603;4.1456,-.5194,-.3477;-2.1818,.4862,-.3661;-2.9527,.3578,.9602;-2.6462,-.8799,-.8489;-2.3911,1.3705,-.9789;-3.729,-.3603,-.0586;-3.3957,1.2408,1.4357;-2.3676,-.2678,1.6619;-1.8549,-1.5538,-.351;-2.8017,-1.1131,-1.9076;-4.7467,-.1346,-.3879; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649745.1.houk_pod_xgold.q/Gau-23947.inp" -scrdir="/work/9649745.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=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=20,26=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=20,26=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 D-TS-BCB-cyclooctyne-1_85-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/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 R31 R32 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 25 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 25 26 27 25 28 29 30 1.4946 1.2602 1.8308 1.5285 1.1063 1.1049 1.4738 1.5406 1.1025 1.1033 1.5363 1.1058 1.1033 1.5392 1.1046 1.1017 1.5322 1.1034 1.1038 1.1054 1.1026 1.5395 1.5215 1.096 1.7903 1.4684 1.0964 1.1072 1.4378 1.1525 1.0951 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 1 22 22 23 24 21 21 25 25 26 21 21 25 25 28 21 22 22 23 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 25 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 25 23 24 24 25 26 27 26 27 27 28 29 28 29 29 30 23 30 30 140.4864 105.8143 113.5848 113.0927 109.7078 109.3362 109.7079 109.2621 105.4487 149.8875 115.9058 107.3116 108.7544 108.7986 109.6479 105.947 113.8665 108.6568 111.2025 109.3074 108.197 105.2476 117.9861 109.6618 107.3467 109.28 106.4372 105.3401 117.2079 107.3588 108.76 107.6321 109.2605 106.0512 119.068 109.1263 106.8427 109.2872 106.3213 105.2921 109.2922 105.9129 111.0552 140.6882 92.6158 116.9589 119.258 108.21 120.583 109.1763 118.7565 116.2803 113.1871 100.2738 122.771 119.3999 120.0928 112.9952 130.9348 99.2023 126.8885 127.5976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 21 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 1 1 22 22 24 24 1 24 26 26 27 27 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 2 2 3 3 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 4 5 6 4 5 6 7 7 22 23 24 25 22 23 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 26 27 26 27 28 29 28 29 28 29 30 30 23 30 23 30 22 30 22 30 -5.038 117.7916 -127.0222 170.5304 -66.64 48.5462 -6.4438 178.2092 -104.2445 157.124 26.255 -156.6723 72.6804 -25.9511 -156.8201 20.2527 63.5696 -174.6528 -60.4637 -59.26 62.5176 176.7067 -174.4047 -52.6271 61.562 -39.9852 82.0873 -162.5269 -101.3179 24.6214 138.5701 137.6992 -96.3615 17.5872 22.2505 148.1898 -97.8615 68.222 -170.6103 -56.2725 -53.4908 67.6769 -177.9853 -167.6014 -46.4337 67.9041 86.3254 -40.0272 -153.3958 -39.7995 -166.152 80.4793 -153.0909 80.5566 -32.8121 -76.2285 50.0478 163.2282 162.7466 -70.9771 42.2033 48.0139 174.2902 -72.5294 105.9892 -27.6217 -146.1453 80.2437 -21.2459 -154.8568 25.8941 -100.1816 -85.018 148.9063 151.9041 25.8284 -176.0278 1.0964 150.9931 -2.4329 -68.4837 138.0903 58.0316 -148.8136 -154.3188 -1.164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 270 A 258 A 426 270 697.3142721841 30 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 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.17554 0.00074 0.00131 0.00192 0.00250 0.00333 0.00444 0.00776 0.01061 0.01399 0.01728 0.02226 0.02300 0.02414 0.02585 0.02830 0.03468 0.03523 0.03632 0.03695 0.03764 0.03815 0.03825 0.03925 0.04166 0.04265 0.04386 0.04413 0.04709 0.04785 0.05376 0.06214 0.06649 0.07122 0.07344 0.07635 0.07803 0.07888 0.08093 0.08251 0.08590 0.08695 0.09423 0.09785 0.10617 0.11262 0.11489 0.11999 0.15121 0.16305 0.16967 0.18138 0.19205 0.20570 0.21452 0.24139 0.27164 0.27478 0.27922 0.28240 0.29017 0.29301 0.29445 0.31734 0.32129 0.32732 0.32836 0.32871 0.33124 0.33220 0.33353 0.33395 0.33487 0.33596 0.33750 0.33799 0.33954 0.34168 0.35364 0.35646 0.35727 0.35886 0.36690 0.80625 1.387778781e-17 0.00000000e+00 Linear search 1 2 0.00000161 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 R31 R32 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 2.82442 2.36776 3.55862 2.89029 2.08990 2.08677 2.77049 2.91283 2.08353 2.08494 2.90455 2.08826 2.08569 2.91440 2.08726 2.08163 2.89767 2.08475 2.08553 2.08846 2.08301 2.88520 2.85966 2.07033 3.38717 2.78997 2.07215 2.09400 2.77329 2.11489 2.07085 2.06318 2.42709 1.83581 2.01939 1.96652 1.91009 1.91431 1.91768 1.90800 1.84318 2.71974 2.02845 1.87181 1.89693 1.89726 1.91182 1.84904 1.96680 1.89901 1.94573 1.91084 1.89611 1.84099 2.06524 1.91377 1.86870 1.90787 1.85638 1.83734 2.03686 1.87535 1.89836 1.88641 1.90575 1.85238 2.07635 1.90707 1.86439 1.90880 1.85435 1.83721 1.92112 1.91913 1.87293 2.54513 1.63438 2.04622 2.06001 1.86513 2.09555 1.91768 2.07856 2.02909 1.96729 1.86798 2.10490 2.04975 2.08648 1.96521 2.18558 1.70533 2.19666 2.19914 -0.12569 2.01337 -2.25536 2.96537 -1.17876 0.83569 -0.14837 3.04735 -1.90406 2.60220 0.34099 -2.79742 1.20079 -0.57613 -2.83735 0.30743 1.08192 -3.07515 -1.08343 -1.05287 1.07325 3.06496 -3.06803 -0.94191 1.04980 -0.56509 1.55755 -2.70255 -1.74682 0.45686 2.44159 2.42376 -1.65574 0.32899 0.41084 2.61452 -1.68393 1.09656 -3.06624 -1.06810 -1.01936 1.10103 3.09917 -3.02154 -0.90115 1.09698 1.57037 -0.63769 -2.61678 -0.63616 -2.84421 1.45988 -2.61169 1.46343 -0.51566 -1.36288 0.84436 2.81916 2.80574 -1.27020 0.70460 0.79800 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-2.25536 2.96537 -1.17876 0.83569 -0.14837 3.04735 -1.90407 2.60220 0.34098 -2.79742 1.20078 -0.57614 -2.83735 0.30743 1.08192 -3.07515 -1.08343 -1.05287 1.07325 3.06496 -3.06803 -0.94191 1.04980 -0.56509 1.55755 -2.70255 -1.74682 0.45686 2.44159 2.42376 -1.65574 0.32899 0.41084 2.61452 -1.68393 1.09656 -3.06624 -1.06810 -1.01936 1.10103 3.09917 -3.02154 -0.90115 1.09698 1.57037 -0.63769 -2.61678 -0.63616 -2.84422 1.45988 -2.61169 1.46343 -0.51566 -1.36288 0.84436 2.81916 2.80574 -1.27020 0.70460 0.79800 3.00524 -1.30315 1.73368 -0.59004 -2.58089 1.37857 -0.41281 -2.73653 0.56003 -1.71578 -1.41031 2.59707 2.71554 0.43973 -3.13582 0.00895 2.62729 0.07788 -1.21048 2.52330 1.15128 -2.58371 -2.64692 -0.09872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000008 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.104195e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 25 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 25 26 27 25 28 29 30 1.4946 1.253 1.8831 1.5295 1.1059 1.1043 1.4661 1.5414 1.1026 1.1033 1.537 1.1051 1.1037 1.5422 1.1045 1.1015 1.5334 1.1032 1.1036 1.1052 1.1023 1.5268 1.5133 1.0956 1.7924 1.4764 1.0965 1.1081 1.4676 1.1192 1.0958 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 1 22 22 23 24 21 21 25 25 26 21 21 25 25 28 21 22 22 23 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 25 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 25 23 24 24 25 26 27 26 27 27 28 29 28 29 29 30 23 30 30 139.0618 105.1844 115.7024 112.6735 109.44 109.6819 109.8752 109.3201 105.6066 155.8297 116.2213 107.2468 108.6863 108.7049 109.5393 105.9421 112.6894 108.8051 111.4819 109.4828 108.6391 105.481 118.3294 109.6511 107.0688 109.3131 106.3627 105.2717 116.7036 107.4495 108.768 108.0835 109.1915 106.1338 118.9661 109.2672 106.8215 109.3663 106.2467 105.2646 110.072 109.958 107.3107 145.8249 93.6433 117.2397 118.03 106.8642 120.0664 109.8752 119.0928 116.2581 112.7177 107.0272 120.6017 117.4421 119.5466 112.5984 125.2244 97.7081 125.8595 126.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 21 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 1 1 22 22 24 24 1 24 26 26 27 27 28 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 2 2 3 3 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 4 5 6 4 5 6 7 7 22 23 24 25 22 23 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 26 27 26 27 28 29 28 29 28 29 30 30 23 30 23 30 22 30 22 -7.2013 115.3577 -129.2228 169.903 -67.5379 47.8816 -8.5012 174.6004 -109.0948 149.0952 19.5371 -160.2803 68.8 -33.01 -162.5681 17.6145 61.9896 -176.193 -62.0762 -60.3249 61.4926 175.6094 -175.7849 -53.9674 60.1494 -32.3775 89.2408 -154.8445 -100.0856 26.1762 139.8929 138.8711 -94.8671 18.8496 23.5393 149.8011 -96.4821 62.8283 -175.6825 -61.1976 -58.4049 63.0843 177.5692 -173.1215 -51.6323 62.8526 89.9753 -36.5372 -149.9307 -36.449 -162.9615 83.645 -149.639 83.8485 -29.545 -78.0873 48.3782 161.526 160.7573 -72.7772 40.3706 45.722 172.1875 -74.6648 99.3324 -33.8067 -147.8744 78.9865 -23.6524 -156.7915 32.0872 -98.307 -80.8046 148.8013 155.5889 25.1948 -179.6695 0.5127 150.5324 4.4622 -69.3556 144.5743 65.9635 -148.0356 -151.6572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0228634191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3876,.3206,-.0414;.1712,1.7042,-.1265;-.0317,-.8563,.2348;1.6227,1.7945,.3436;.0918,2.0753,-1.1656;-.4511,2.3879,.4786;1.0311,-1.8228,.5641;2.6497,1.001,-.4865;1.9051,2.8602,.3336;1.6742,1.4772,1.3991;2.3289,-1.6145,-.2313;1.2501,-1.7529,1.6458;.6912,-2.86,.4033;3.1389,-.3488,.0684;2.2662,.8562,-1.5122;3.5437,1.6353,-.5964;2.98,-2.4829,-.0323;2.0941,-1.6497,-1.3093;3.286,-.2596,1.1603;4.1456,-.5194,-.3477;-2.1818,.4862,-.3661;-2.9527,.3578,.9602;-2.6462,-.8799,-.8489;-2.3911,1.3705,-.9789;-3.729,-.3603,-.0586;-3.3957,1.2408,1.4357;-2.3676,-.2678,1.6619;-1.8549,-1.5538,-.351;-2.8017,-1.1131,-1.9076;-4.7467,-.1346,-.3879; 0.000000 1.494602 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0.4547866 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 0.0286 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562142. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.56D+02 9.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 4.23D+01 1.06D+00. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.39D+00 2.95D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 2.69D-02 3.55D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.04D-04 2.05D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.60D-06 1.23D-04. 88 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.16D-08 1.32D-05. 39 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D-10 9.55D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.24D-12 7.77D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 1.16D-14 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.86D-14 Solved reduced A of dimension 674 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.08 Bohr**3. 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0.602 -0.161 -0.054 0.215 -0.151 -0.05 0.201 5 H 1 0.8763 0.2707 0.3986 -0.2021 -0.5445 0.8141 -0.4374 0.7939 0.4224 -8.0E-4 -5.0E-4 0.0013 -0.441 -0.245 0.686 -0.157 -0.087 0.245 -0.147 -0.082 0.229 6 H 1 -0.3185 -0.1753 0.9316 0.2745 0.9236 0.2677 0.9073 -0.341 0.2461 -0.0044 -0.0032 0.0077 -0.595 -0.432 1.027 -0.212 -0.154 0.366 -0.198 -0.144 0.343 7 C 13 0.6296 -0.2882 0.7215 -0.4461 0.6263 0.6394 0.6361 0.7244 -0.2657 -4.0E-4 -3.0E-4 7.0E-4 -0.049 -0.04 0.089 -0.017 -0.014 0.032 -0.016 -0.013 0.03 8 C 13 -0.6246 0.1677 0.7627 0.7409 -0.1815 0.6466 0.2468 0.969 -0.0109 -1.0E-4 -1.0E-4 2.0E-4 -0.08 -0.031 0.111 -0.029 -0.011 0.04 -0.027 -0.01 0.037 9 H 1 0.6051 -0.4384 0.6646 0.7175 -0.0615 -0.6938 0.3451 0.8967 0.2773 -5.0E-4 -4.0E-4 8.0E-4 -0.257 -0.189 0.446 -0.092 -0.068 0.159 -0.086 -0.063 0.149 10 H 1 0.0512 0.9963 0.0696 0.4904 -0.0858 0.8673 0.87 -0.0103 -0.4929 -0.0039 -0.0036 0.0076 -0.527 -0.488 1.014 -0.188 -0.174 0.362 -0.176 -0.163 0.338 11 C 13 0.317 0.93 0.186 0.7152 -0.1056 -0.6909 0.623 -0.352 0.6986 -0.0014 -8.0E-4 0.0022 -0.761 -0.427 1.187 -0.272 -0.152 0.424 -0.254 -0.142 0.396 12 H 1 0.7452 0.3285 0.5803 -0.5648 -0.1517 0.8112 -0.3545 0.9323 -0.0725 -0.0017 -0.0015 0.0032 -0.902 -0.789 1.691 -0.322 -0.282 0.603 -0.301 -0.263 0.564 13 H 1 -0.0229 0.5491 0.8355 -0.3719 0.771 -0.5169 0.928 0.3225 -0.1865 -5.0E-4 -3.0E-4 8.0E-4 -0.065 -0.045 0.11 -0.023 -0.016 0.039 -0.022 -0.015 0.037 14 C 13 0.8693 -0.3116 0.3838 -0.0815 0.6754 0.7329 0.4876 0.6684 -0.5617 -3.0E-4 -3.0E-4 6.0E-4 -0.172 -0.138 0.309 -0.061 -0.049 0.11 -0.057 -0.046 0.103 15 H 1 -0.6264 0.6987 0.3456 0.3927 -0.1001 0.9142 0.6734 0.7083 -0.2117 -1.0E-4 -1.0E-4 3.0E-4 -0.077 -0.068 0.146 -0.028 -0.024 0.052 -0.026 -0.023 0.049 16 H 1 0.3819 0.498 0.7786 0.4002 0.6702 -0.625 0.8331 -0.5503 -0.0566 -7.0E-4 -3.0E-4 0.001 -0.373 -0.158 0.531 -0.133 -0.056 0.19 -0.125 -0.053 0.177 17 H 1 0.2141 0.9768 1.0E-4 0.7408 -0.1624 0.6518 -0.6367 0.1395 0.7584 -9.0E-4 -5.0E-4 0.0014 -0.503 -0.243 0.745 -0.179 -0.087 0.266 -0.168 -0.081 0.249 18 H 1 -0.0714 -0.5195 0.8515 -0.4414 0.7819 0.4401 0.8945 0.3444 0.2852 -4.0E-4 -3.0E-4 7.0E-4 -0.189 -0.163 0.352 -0.067 -0.058 0.126 -0.063 -0.054 0.117 19 H 1 0.2016 -0.1083 0.9735 -0.2486 0.9557 0.1578 0.9474 0.2738 -0.1658 -2.0E-4 -2.0E-4 4.0E-4 -0.122 -0.082 0.205 -0.044 -0.029 0.073 -0.041 -0.027 0.068 20 H 1 0.0527 0.9389 -0.3402 -0.1119 0.3441 0.9323 0.9923 -0.0111 0.1232 -0.0301 -0.0242 0.0544 -4.044 -3.253 7.297 -1.443 -1.161 2.604 -1.349 -1.085 2.434 21 C 13 0.8282 0.5143 -0.2225 0.121 0.2236 0.9671 -0.5472 0.8279 -0.123 -0.0053 1.0E-4 0.0051 -0.705 0.018 0.687 -0.252 0.006 0.245 -0.235 0.006 0.229 22 C 13 0.873 0.4812 -0.0792 -0.2349 0.5573 0.7964 -0.4274 0.6766 -0.5996 -0.0143 -0.0035 0.0179 -1.922 -0.474 2.396 -0.686 -0.169 0.855 -0.641 -0.158 0.799 23 C 13 0.8162 0.5313 -0.2271 -0.1218 0.5424 0.8312 -0.5648 0.6508 -0.5074 -0.0025 -0.0015 0.004 -1.331 -0.781 2.113 -0.475 -0.279 0.754 -0.444 -0.261 0.705 24 H 1 0.3195 0.7922 -0.52 0.0991 0.5178 0.8497 0.9424 -0.323 0.0869 -0.1482 0.073 0.0752 -19.885 9.798 10.086 -7.095 3.496 3.599 -6.633 3.268 3.364 25 C 13 0.1928 0.6822 0.7053 0.8868 0.1866 -0.4228 -0.4201 0.707 -0.569 -0.002 8.0E-4 0.0012 -1.045 0.426 0.618 -0.373 0.152 0.221 -0.348 0.142 0.206 26 H 1 0.6857 0.0891 0.7224 0.2187 0.9214 -0.3212 0.6942 -0.3783 -0.6124 -0.003 5.0E-4 0.0024 -1.578 0.275 1.303 -0.563 0.098 0.465 -0.526 0.092 0.435 27 H 1 -0.4101 0.591 0.6946 0.1644 0.7971 -0.5811 0.8971 0.1241 0.424 -0.0049 -0.0033 0.0082 -2.633 -1.743 4.375 -0.939 -0.622 1.561 -0.878 -0.581 1.459 28 H 1 -0.5065 0.4094 0.7588 0.6433 0.7654 0.0164 0.5741 -0.4965 0.6511 -0.0022 2.0E-4 0.0019 -1.153 0.125 1.028 -0.411 0.045 0.367 -0.384 0.042 0.343 29 H 1 -4.87829814e-01 4.45352502e-01 -1.67651087e-01 2.29442577e+02 -1.17649598e+01 1.28212794e+02 4.12580365e+00 -5.57727877e-01 1.01595585e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 1 6 1 1 1 1 1 -0.001439733 0.001258953 -0.000528816 0.000356310 -0.000102801 0.000114988 0.000573935 -0.000758786 0.000207407 0.000016118 0.000089778 -0.000007127 -0.000014127 -0.000043913 0.000007434 -0.000012180 -0.000046966 -0.000000766 0.000040112 0.000054691 0.000062474 -0.000001080 0.000004557 -0.000003919 0.000023796 -0.000006308 0.000012911 0.000003726 0.000004659 0.000006504 0.000009982 -0.000002183 -0.000035316 0.000001168 -0.000013457 -0.000003212 -0.000048707 0.000019327 -0.000019468 0.000010344 0.000004023 0.000008415 0.000001788 -0.000000272 -0.000003607 -0.000001911 -0.000007979 -0.000001741 -0.000013022 0.000006472 0.000004457 0.000001937 -0.000001343 0.000001707 0.000002328 -0.000001778 -0.000002018 -0.000005298 -0.000005239 0.000001401 0.001873497 -0.000023014 0.000189924 0.000083997 0.000197200 -0.000216965 0.000497058 -0.000020161 -0.000101378 0.000022455 -0.000004636 -0.000001916 -0.001441457 -0.000692783 0.000525950 0.000043243 0.000025732 -0.000005803 -0.000119900 0.000031993 0.000011499 -0.000530152 0.000020360 -0.000209448 0.000049527 0.000045630 -0.000025261 0.000016244 -0.000031757 0.000011689 0.001873497 0.000367366 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.1472 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562149. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.52D+02 9.77D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.85D+01 9.77D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.79D+00 3.89D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 4.05D-02 3.10D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.84D-04 1.65D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.97D-06 1.35D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.61D-08 1.22D-05. 39 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.86D-10 8.08D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.10D-12 6.82D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 8.74D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 676 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2298 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562149. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.44D+02 9.72D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.55D+01 9.61D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.79D+00 3.95D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.98D-02 2.48D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.69D-04 1.66D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.93D-06 1.36D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.72D-08 1.32D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.92D-10 7.51D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-12 7.27D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 8.69D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 677 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2406 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562142. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.43D+02 9.70D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.52D+01 9.42D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.79D+00 3.96D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.96D-02 2.47D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.65D-04 1.71D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.94D-06 1.38D-04. 89 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.77D-08 1.37D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.97D-10 7.83D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.16D-12 7.82D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 8.94D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.75D-15 Solved reduced A of dimension 677 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2398 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562142. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.43D+02 9.71D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.52D+01 9.45D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.79D+00 3.96D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.96D-02 2.47D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.65D-04 1.71D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.94D-06 1.38D-04. 89 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.76D-08 1.38D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.96D-10 7.82D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.16D-12 7.90D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 8.90D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 678 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -467.299641994646 -467.353228109472 -0.053586114826 -467.416977524284 -0.063749414812 -467.425092595894 -0.008115071611 -467.426998520469 -0.001905924575 -467.428042840490 -0.001044320021 -467.428721598823 -0.000678758333 -467.429157115607 -0.000435516785 -467.429436283487 -0.000279167879 -467.429573328365 -0.000137044878 -467.429620496857 -0.000047168493 -467.429642137584 -0.000021640727 -467.429646282915 -0.000004145330 -467.429647025290 -0.000000742375 -467.429647095445 -0.000000070155 -467.429647102842 -0.000000007398 -467.429647104520 -0.000000001678 -467.429647104805 -0.000000000285 -467.429647104836 -0.000000000031 -467.429647104840 -0.000000000004 -467.429647105 20 0.2398 4.616878275971e+02 -2.464805246830e+03 8.430317390214e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221072582 LenY= 3220999241 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. 0.2398 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562142. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.43D+02 9.71D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.52D+01 9.45D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.79D+00 3.96D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.96D-02 2.47D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.65D-04 1.71D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.94D-06 1.38D-04. 89 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.76D-08 1.38D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.96D-10 7.82D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.16D-12 7.89D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 8.90D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.77D-15 Solved reduced A of dimension 678 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.61 Bohr**3. 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1288.11 1328.56 1422.54 1439.91 1446.21 1464.03 1528.86 1550.62 1556.44 1578.08 1626.00 1631.87 1649.68 1659.53 1679.05 1683.67 1734.64 1763.67 1789.38 1793.56 1798.17 1835.77 1839.65 1879.58 1937.24 1954.85 1966.02 1982.24 1994.91 2010.16 2019.29 2086.73 2089.46 2101.20 2105.71 2112.16 2115.30 2118.54 2134.55 2878.97 4128.81 4310.94 4353.05 4361.85 4371.45 4379.86 4381.31 4386.86 4425.91 4426.58 4450.72 4457.86 4462.34 4467.56 4558.77 4568.75 4583.81 4649.55 0.267177 0.279344 0.280288 0.228161 -467.162470 -467.150303 -467.149359 -467.201486 175.291 46.896 109.711 0.000 0.000 0.000 0.889 2.981 41.159 0.889 2.981 30.997 173.514 40.934 37.556 1 0.593 1.984 6.050 2 0.596 1.976 4.690 3 0.607 1.938 3.193 4 0.609 1.932 3.097 5 0.611 1.927 3.001 6 0.628 1.870 2.351 7 0.652 1.796 1.884 8 0.666 1.751 1.684 9 0.702 1.646 1.338 10 0.709 1.626 1.286 11 0.723 1.586 1.190 12 0.747 1.521 1.054 13 0.781 1.430 0.897 14 0.811 1.354 0.787 15 0.861 1.238 0.644 16 0.916 1.118 0.524 17 0.971 1.006 0.429 0.883172e+18 17.946045 41.322297 0.820306e+04 3.913976 9.012263 0.100000e+01 0.000000 0.000000 0.811508e+08 7.909293 18.211819 0.132671e+07 6.122777 14.098215 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2812 1.0409 -0.3929 1.1476 -71.4229 -73.7738 -74.7106 -3.9908 1.8823 -0.1044 1.8795 -0.4714 -1.4082 -3.9908 1.8823 -0.1044 -6.5281 2.1253 -1.5697 4.2889 12.4322 -6.5138 -1.8604 0.5542 0.2767 -2.9898 -2520.9691 -776.4340 -258.5751 -54.8572 24.8524 -12.2653 -1.5015 8.4613 1.4707 -566.1767 -467.2497 -174.9640 6.6719 0.6450 -4.5079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -467.4296471 0.239832 0. 0.0093 7.635E-9 4.018E-7 0.2671769 0.2793443 -467.1503028 -467.1493586 -467.201486 C01 [X(C12H18)] -0.1104862 0.4036802 -0.1693316 -0.8303962 0.4435654 -0.0968076 0.5619992 -0.2925729 0.0484186 -0.2748878 0.1072006 -0.2061515 0.3755893 -0.0958987 0.0245207 0.0486495 0.321647 -0.0265693 0.0668746 -0.0616431 0.2082995 0.4489687 -0.4043337 0.1224532 0.0227466 -0.0985413 -0.0517583 -0.0006865 -0.0510093 -0.1466098 0.1540122 0.036518 -0.013953 0.0396348 0.033088 0.0199684 0.0190069 0.043865 0.0851868 -0.0095047 -0.0391855 -0.0217508 -0.09504 -0.0236892 0.0307056 -0.0171577 0.0944778 -0.1166781 -0.0825469 0.0776018 0.0554161 -0.0321135 -0.0696197 -0.0318637 0.0498244 -0.0905027 0.0167234 0.0162006 -0.0044143 -0.0024454 -0.3370963 0.2816891 -0.0199844 0.2163715 -0.0433459 0.1571035 0.0778309 -0.0046348 -0.0213474 0.0061923 0.0549486 -0.0111092 -0.0500581 -0.0117427 0.0765401 -0.0471172 -0.0791214 0.0085606 -0.0566893 -0.1893602 -0.010529 0.0255588 0.0105875 0.06114 0.0011033 0.0147678 -0.00721 0.0482518 0.0505869 0.0661546 -0.0122563 -0.0042111 -0.1287842 0.139117 0.003959 -0.0066569 0.1517163 0.0357084 0.020478 -0.2204359 0.0678427 0.1035232 -0.0513786 0.0778108 -0.0462719 0.0420314 0.0276404 -0.0187567 -0.0469334 0.0450069 -0.1162741 -0.0933304 -0.02934 -0.0063924 0.0670812 -0.160034 0.0038376 -0.0143387 -0.0465958 0.0633866 0.0969178 -0.0011843 0.0324152 0.0175341 0.0925706 0.0012681 0.0794519 -0.0081611 0.1018088 0.0341922 0.0310176 -0.0807935 0.0321805 0.0139272 -0.0450424 -0.0458887 -0.0176671 -0.1215752 -0.1440485 -0.0792777 0.0464479 -0.0986763 -0.0684882 0.0260861 0.0267363 0.0138989 0.0576795 -0.1780308 0.1239304 -0.0091514 0.10132 -0.1331824 0.0291716 0.0218462 0.0370508 0.0530997 0.0232669 -0.047435 -0.0390823 -0.0391648 0.0357644 0.0192997 0.0130092 -0.0371171 -0.1405904 0.0730964 -0.0091875 0.0082962 -0.01703 -0.0146763 -0.0234724 -0.0634755 -0.0124133 -0.1587104 -0.1913236 0.0341641 0.0496281 0.0083589 -0.0098724 -0.0001096 0.0843384 -0.0026727 0.0426851 1.4229056 -0.4781504 0.2177867 -0.3513198 -0.0410559 -0.0352076 0.3075266 -0.0654579 -0.0405613 0.2830078 -0.0612102 0.0342805 0.2567375 0.0692983 -0.0413855 -0.4088018 0.1249273 0.1294397 0.2887075 -0.115485 0.0138311 0.3628953 0.0222502 0.0828247 -0.0094752 -0.0387639 0.1249661 0.1244379 0.0606155 -0.0190498 -0.0071922 -0.0543512 0.0327104 0.0162787 0.0383402 -0.0135142 -1.9483922 0.2235642 -0.1153062 -0.9526629 0.0508118 -0.0178671 0.3738931 -0.0243556 0.0178723 0.144799 0.0327889 0.0303038 0.1212057 -0.0343556 -0.1003778 0.0257499 -0.0577144 -0.0036218 -0.0877568 0.0793501 -0.1207084 0.0535615 -0.0258249 0.0933368 0.0938321 -0.0012394 -0.0447553 -0.2171393 0.1683634 -0.0003291 -0.0589605 -0.0485258 -0.0221901 -0.1477971 0.0740989 -0.0053845 0.1635014 -0.003881 -0.0079487 0.0540765 0.0673987 0.0018648 -0.0683454 -0.0519101 -0.1024294 0.0133109 0.0447225 -0.0287355 0.0497723 0.1068206 -0.0199018 -0.0397605 -0.0307735 0.0461862 212.6470128|-9.7084505|127.8328207|4.2606413|-2.1376109|102.3486377 -0.000000038 -0.000000087 0.000000081 -0.000000251 0.000000055 0.000000511 0.000000139 -0.000000088 -0.000000264 -0.000000278 0.000000136 0.000000573 -0.000000283 0.000000362 0.000000608 -0.000000361 -0.000000221 0.000000722 0.000000277 -0.000000038 -0.000000562 -0.000000136 0.000000535 0.000000326 -0.000000435 0.000000206 0.000000904 -0.000000252 -0.000000186 0.000000501 0.000000253 0.000000387 -0.000000484 0.000000262 -0.000000346 -0.000000564 0.000000433 -0.000000031 -0.000000887 0.000000053 0.000000415 -0.000000074 -0.000000092 0.000000789 0.000000260 -0.000000231 0.000000712 0.000000532 0.000000377 0.000000423 -0.000000738 0.000000274 0.000000696 -0.000000503 0.000000020 0.000000089 -0.000000030 0.000000081 0.000000680 -0.000000107 -0.000000048 -0.000000268 0.000000097 -0.000000043 -0.000000788 0.000000023 0.000000145 -0.000000158 -0.000000297 -0.000000194 -0.000000125 0.000000384 0.000000050 -0.000000577 -0.000000163 -0.000000184 -0.000001009 0.000000290 0.000000056 -0.000000901 -0.000000192 0.000000242 -0.000000191 -0.000000564 0.000000170 0.000000151 -0.000000337 -0.000000002 -0.000000623 -0.000000048 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3523,.3115,-.0101;.1733,1.7014,-.1706;.0677,-.8306,.2884;1.631,1.8354,.2725;.0711,2.0139,-1.2266;-.4508,2.4043,.4089;1.0807,-1.8474,.5873;2.6602,.9941,-.5079;1.9035,2.8999,.1826;1.6972,1.5954,1.3473;2.3922,-1.6217,-.1819;1.2844,-1.8389,1.6734;.7116,-2.8634,.3647;3.1536,-.3254,.1198;2.2815,.795,-1.5262;3.5529,1.6239,-.6482;3.0588,-2.471,.0445;2.1829,-1.676,-1.2641;3.2415,-.1982,1.2141;4.1844,-.4828,-.2377;-2.2073,.4486,-.3038;-2.9617,.251,1.0088;-2.7306,-.8355,-.9098;-2.3831,1.3834,-.8474;-3.8083,-.3189,-.0581;-3.3244,1.1203,1.5701;-2.4222,-.4762,1.6475;-2.1053,-1.6692,-.5016;-2.8889,-.9183,-1.9909;-4.761,.087,-.4039; Gaussian 16 GINC-N7363 ZW519 D-TS-BCB-cyclooctyne-1_85-fo_tight_redo ES64L-G16RevC.02 84 C1[X(C12H18)] 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 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3523,.3115,-.0101;.1733,1.7014,-.1706;.0677,-.8306,.2884;1.631,1.8354,.2725;.0711,2.0139,-1.2266;-.4508,2.4043,.4089;1.0807,-1.8474,.5873;2.6602,.9941,-.5079;1.9035,2.8999,.1826;1.6972,1.5954,1.3473;2.3922,-1.6217,-.1819;1.2844,-1.8389,1.6734;.7116,-2.8634,.3647;3.1536,-.3254,.1198;2.2815,.795,-1.5262;3.5529,1.6239,-.6482;3.0588,-2.471,.0445;2.1829,-1.676,-1.2641;3.2415,-.1982,1.2141;4.1844,-.4828,-.2377;-2.2073,.4486,-.3038;-2.9617,.251,1.0088;-2.7306,-.8355,-.9098;-2.3831,1.3834,-.8474;-3.8083,-.3189,-.0581;-3.3244,1.1203,1.5701;-2.4222,-.4762,1.6475;-2.1053,-1.6692,-.5016;-2.8889,-.9183,-1.9909;-4.761,.087,-.4039; D-TS-BCB-cyclooctyne-1_85-fo_tight_redo 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 28 29 30 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9649745.1.houk_pod_xgold.q/Gau-23948.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 R31 R32 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 25 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 25 26 27 25 28 29 30 1.4946 1.253 1.8831 1.5295 1.1059 1.1043 1.4661 1.5414 1.1026 1.1033 1.537 1.1051 1.1037 1.5422 1.1045 1.1015 1.5334 1.1032 1.1036 1.1052 1.1023 1.5268 1.5133 1.0956 1.7924 1.4764 1.0965 1.1081 1.4676 1.1192 1.0958 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 1 22 22 23 24 21 21 25 25 26 21 21 25 25 28 21 22 22 23 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 25 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 25 23 24 24 25 26 27 26 27 27 28 29 28 29 29 30 23 30 30 139.0618 105.1844 115.7024 112.6735 109.44 109.6819 109.8752 109.3201 105.6066 155.8297 116.2213 107.2468 108.6863 108.7049 109.5393 105.9421 112.6894 108.8051 111.4819 109.4828 108.6391 105.481 118.3294 109.6511 107.0688 109.3131 106.3627 105.2717 116.7036 107.4495 108.768 108.0835 109.1915 106.1338 118.9661 109.2672 106.8215 109.3663 106.2467 105.2646 110.072 109.958 107.3107 145.8249 93.6433 117.2397 118.03 106.8642 120.0664 109.8752 119.0928 116.2581 112.7177 107.0272 120.6017 117.4421 119.5466 112.5984 125.2244 97.7081 125.8595 126.0014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 21 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 1 1 22 22 24 24 1 24 26 26 27 27 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 2 2 3 3 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 4 5 6 4 5 6 7 7 22 23 24 25 22 23 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 26 27 26 27 28 29 28 29 28 29 30 30 23 30 23 30 22 30 22 30 -7.2013 115.3577 -129.2228 169.903 -67.5379 47.8816 -8.5012 174.6004 -109.0948 149.0952 19.5371 -160.2803 68.8 -33.01 -162.5681 17.6145 61.9896 -176.193 -62.0762 -60.3249 61.4926 175.6094 -175.7849 -53.9674 60.1494 -32.3775 89.2408 -154.8445 -100.0856 26.1762 139.8929 138.8711 -94.8671 18.8496 23.5393 149.8011 -96.4821 62.8283 -175.6825 -61.1976 -58.4049 63.0843 177.5692 -173.1215 -51.6323 62.8526 89.9753 -36.5372 -149.9307 -36.449 -162.9615 83.645 -149.639 83.8485 -29.545 -78.0873 48.3782 161.526 160.7573 -72.7772 40.3706 45.722 172.1875 -74.6648 99.3324 -33.8067 -147.8744 78.9865 -23.6524 -156.7915 32.0872 -98.307 -80.8046 148.8013 155.5889 25.1948 -179.6695 0.5127 150.5324 4.4622 -69.3556 144.5743 65.9635 -148.0356 -151.6572 -5.6562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.17554 0.00074 0.00131 0.00192 0.00250 0.00333 0.00444 0.00776 0.01061 0.01399 0.01728 0.02226 0.02300 0.02414 0.02585 0.02830 0.03468 0.03523 0.03632 0.03695 0.03764 0.03815 0.03825 0.03925 0.04166 0.04265 0.04386 0.04413 0.04709 0.04785 0.05376 0.06214 0.06649 0.07122 0.07344 0.07635 0.07803 0.07888 0.08093 0.08251 0.08590 0.08695 0.09423 0.09785 0.10617 0.11262 0.11489 0.11999 0.15121 0.16305 0.16967 0.18138 0.19205 0.20570 0.21452 0.24139 0.27164 0.27478 0.27922 0.28240 0.29017 0.29301 0.29445 0.31734 0.32129 0.32732 0.32836 0.32871 0.33124 0.33220 0.33353 0.33395 0.33487 0.33596 0.33750 0.33799 0.33954 0.34168 0.35364 0.35646 0.35727 0.35886 0.36690 0.80625 R3 R25 D83 A1 A2 1 0.65080 -0.48353 -0.17287 0.17048 -0.16487 R2 D81 A42 D68 A41 Angle between quadratic step and forces= 81.34 degrees. 1 2 0.00000197 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 R31 R32 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 2.82442 2.36776 3.55862 2.89029 2.08990 2.08677 2.77049 2.91283 2.08353 2.08494 2.90455 2.08826 2.08569 2.91440 2.08726 2.08163 2.89767 2.08475 2.08553 2.08846 2.08301 2.88520 2.85966 2.07033 3.38717 2.78997 2.07215 2.09400 2.77329 2.11489 2.07085 2.06318 2.42709 1.83581 2.01939 1.96652 1.91009 1.91431 1.91768 1.90800 1.84318 2.71974 2.02845 1.87181 1.89693 1.89726 1.91182 1.84904 1.96680 1.89901 1.94573 1.91084 1.89611 1.84099 2.06524 1.91377 1.86870 1.90787 1.85638 1.83734 2.03686 1.87535 1.89836 1.88641 1.90575 1.85238 2.07635 1.90707 1.86439 1.90880 1.85435 1.83721 1.92112 1.91913 1.87293 2.54513 1.63438 2.04622 2.06001 1.86513 2.09555 1.91768 2.07856 2.02909 1.96729 1.86798 2.10490 2.04975 2.08648 1.96521 2.18558 1.70533 2.19666 2.19914 -0.12569 2.01337 -2.25536 2.96537 -1.17876 0.83569 -0.14837 3.04735 -1.90406 2.60220 0.34099 -2.79742 1.20079 -0.57613 -2.83735 0.30743 1.08192 -3.07515 -1.08343 -1.05287 1.07325 3.06496 -3.06803 -0.94191 1.04980 -0.56509 1.55755 -2.70255 -1.74682 0.45686 2.44159 2.42376 -1.65574 0.32899 0.41084 2.61452 -1.68393 1.09656 -3.06624 -1.06810 -1.01936 1.10103 3.09917 -3.02154 -0.90115 1.09698 1.57037 -0.63769 -2.61678 -0.63616 -2.84421 1.45988 -2.61169 1.46343 -0.51566 -1.36288 0.84436 2.81916 2.80574 -1.27020 0.70460 0.79800 3.00524 -1.30315 1.73368 -0.59004 -2.58089 1.37857 -0.41281 -2.73653 0.56003 -1.71578 -1.41031 2.59707 2.71554 0.43973 -3.13582 0.00895 2.62729 0.07788 -1.21048 2.52330 1.15128 -2.58371 -2.64692 -0.09872 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.82442 2.36776 3.55862 2.89029 2.08990 2.08677 2.77049 2.91283 2.08353 2.08494 2.90455 2.08826 2.08569 2.91440 2.08726 2.08163 2.89767 2.08475 2.08553 2.08846 2.08301 2.88520 2.85966 2.07033 3.38717 2.78997 2.07215 2.09400 2.77329 2.11489 2.07085 2.06318 2.42709 1.83581 2.01939 1.96652 1.91009 1.91431 1.91768 1.90800 1.84318 2.71974 2.02845 1.87181 1.89693 1.89726 1.91182 1.84904 1.96680 1.89901 1.94573 1.91084 1.89611 1.84099 2.06524 1.91377 1.86870 1.90787 1.85638 1.83734 2.03686 1.87535 1.89836 1.88641 1.90575 1.85238 2.07635 1.90707 1.86439 1.90880 1.85435 1.83721 1.92112 1.91913 1.87293 2.54513 1.63438 2.04622 2.06001 1.86513 2.09555 1.91768 2.07856 2.02909 1.96729 1.86798 2.10490 2.04975 2.08648 1.96521 2.18558 1.70533 2.19666 2.19914 -0.12569 2.01337 -2.25536 2.96537 -1.17876 0.83569 -0.14837 3.04735 -1.90407 2.60220 0.34098 -2.79742 1.20078 -0.57614 -2.83735 0.30743 1.08192 -3.07515 -1.08343 -1.05287 1.07325 3.06496 -3.06803 -0.94191 1.04980 -0.56509 1.55755 -2.70255 -1.74682 0.45686 2.44159 2.42376 -1.65574 0.32899 0.41084 2.61452 -1.68393 1.09656 -3.06624 -1.06810 -1.01936 1.10103 3.09917 -3.02154 -0.90115 1.09698 1.57037 -0.63769 -2.61678 -0.63616 -2.84422 1.45988 -2.61169 1.46343 -0.51566 -1.36288 0.84436 2.81916 2.80574 -1.27020 0.70460 0.79800 3.00524 -1.30315 1.73368 -0.59004 -2.58089 1.37857 -0.41281 -2.73653 0.56003 -1.71578 -1.41030 2.59707 2.71554 0.43973 -3.13582 0.00895 2.62729 0.07788 -1.21048 2.52330 1.15128 -2.58371 -2.64692 -0.09872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000009 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.221646e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 25 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 25 26 27 25 28 29 30 1.4946 1.253 1.8831 1.5295 1.1059 1.1043 1.4661 1.5414 1.1026 1.1033 1.537 1.1051 1.1037 1.5422 1.1045 1.1015 1.5334 1.1032 1.1036 1.1052 1.1023 1.5268 1.5133 1.0956 1.7924 1.4764 1.0965 1.1081 1.4676 1.1192 1.0958 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 1 22 22 23 24 21 21 25 25 26 21 21 25 25 28 21 22 22 23 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 25 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 25 23 24 24 25 26 27 26 27 27 28 29 28 29 29 30 23 30 30 139.0618 105.1844 115.7024 112.6735 109.44 109.6819 109.8752 109.3201 105.6066 155.8297 116.2213 107.2468 108.6863 108.7049 109.5393 105.9421 112.6894 108.8051 111.4819 109.4828 108.6391 105.481 118.3294 109.6511 107.0688 109.3131 106.3627 105.2717 116.7036 107.4495 108.768 108.0835 109.1915 106.1338 118.9661 109.2672 106.8215 109.3663 106.2467 105.2646 110.072 109.958 107.3107 145.8249 93.6433 117.2397 118.03 106.8642 120.0664 109.8752 119.0928 116.2581 112.7177 107.0272 120.6017 117.4421 119.5466 112.5984 125.2244 97.7081 125.8595 126.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 21 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 1 1 22 22 24 24 1 24 26 26 27 27 28 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 2 2 3 3 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 4 5 6 4 5 6 7 7 22 23 24 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 270 A 258 A 258 426 270 45 45 692.6786763504 30 30 30 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 -0.0226432436 0.000000 1.494618 0.000000 1.252967 2.575491 0.000000 2.517056 1.529475 3.090617 0.000000 2.134763 1.105926 3.222829 2.170826 0.000000 2.136596 1.104271 3.278405 2.162470 1.760565 0.000000 2.659161 3.740571 1.466080 3.736930 4.383950 4.522613 0.000000 3.128641 2.607400 3.268728 1.541405 2.873993 3.536568 3.430423 0.000000 3.438862 2.134215 4.159165 1.102555 2.475582 2.416559 4.835062 2.163698 0.000000 2.773351 2.153569 3.108414 1.103303 3.073189 2.479702 3.579162 2.175034 1.761006 0.000000 3.361349 3.995819 2.500051 3.568918 4.438057 4.963869 1.537021 2.649582 4.562541 3.629213 0.000000 3.183857 4.143528 2.101196 3.947545 4.972523 4.755446 1.105058 3.831008 5.006262 3.474361 2.171766 0.000000 3.369322 4.627531 2.133701 4.788796 5.170166 5.394602 1.103701 4.408906 5.888136 4.670980 2.159851 1.757955 0.000000 3.565650 3.615895 3.131585 2.647750 4.097208 4.530634 2.613789 1.542235 3.459694 2.705074 1.533380 2.863324 3.530596 0.000000 3.077235 2.665317 3.291941 2.177386 2.541979 3.714880 3.590413 1.104531 2.737458 3.039662 2.767646 4.262568 4.407298 2.173761 0.000000 4.168939 3.414065 4.364509 2.141516 3.551003 4.213816 4.437118 1.101549 2.244760 2.725210 3.478325 4.746313 5.406958 2.132859 1.753381 0.000000 4.402389 5.077591 3.420150 4.542673 5.536864 6.018225 2.143927 3.531432 5.495566 4.481892 1.103205 2.490334 2.401244 2.149067 3.706517 4.182418 0.000000 3.456876 4.079393 2.756702 3.872447 4.251694 5.136587 2.161460 2.815863 4.807341 4.214018 1.103615 3.076200 2.495532 2.163747 2.486849 3.625721 1.763994 0.000000 3.830627 3.865219 3.366009 2.759650 4.571848 4.588497 2.789559 2.173640 3.528837 2.370554 2.167153 2.594878 3.771660 1.105165 3.068774 2.623991 2.562670 3.073478 0.000000 4.611264 4.567720 4.164715 3.486259 4.912280 5.498941 3.489281 2.139492 4.101476 3.607972 2.124154 3.728463 4.253248 1.102280 2.629402 2.237332 2.302043 2.546158 1.754383 0.000000 1.883138 2.693421 2.676334 4.121656 2.914214 2.723587 4.108147 4.902171 4.810866 4.391666 5.045408 4.618851 4.465018 5.433062 4.665186 5.888967 6.031395 4.970944 5.693151 6.459507 0.000000 2.801923 3.650028 3.296337 4.913772 4.159584 3.361659 4.574065 5.870037 5.600842 4.860776 5.795552 4.778937 4.858759 6.206408 5.849230 6.860775 6.677269 5.945290 6.222811 7.290960 1.526782 0.000000 2.789547 3.926209 3.044045 5.249330 4.008644 4.175254 4.218002 5.706965 6.051622 5.532594 5.233636 4.878470 4.193503 5.995398 5.306652 6.752781 6.091245 4.997503 6.370507 6.956510 1.513269 2.216908 0.000000 2.444229 2.663476 3.492617 4.191820 2.562051 2.520732 4.949191 5.069608 4.662123 4.637945 5.681248 5.494351 5.392760 5.874573 4.750329 5.944175 6.728045 5.512006 6.195737 6.854610 1.095570 2.250016 2.246877 0.000000 3.513403 4.466277 3.924966 5.859751 4.675171 4.348172 5.162919 6.615698 6.560784 5.995876 6.337099 5.589605 5.204138 6.964236 6.362614 7.636134 7.197226 6.260314 7.164710 7.996384 1.792414 1.476388 1.467561 2.356350 0.000000 3.461961 3.949960 4.117692 5.172216 4.488842 3.354811 5.401738 6.336364 5.694205 5.048990 6.577829 5.478005 5.797655 6.794037 6.412519 7.243802 7.481411 6.795852 6.706476 7.888000 2.282756 1.096533 3.213676 2.607678 2.226301 0.000000 2.766374 3.845028 2.858723 4.864417 4.547246 3.703710 3.908315 5.712945 5.679436 4.620704 5.276097 3.949199 4.143114 5.783300 5.814970 6.736670 6.049045 5.578944 5.687055 6.870287 2.170091 1.108098 2.600780 3.111991 2.203446 1.835418 0.000000 2.690292 4.081950 2.459520 5.180855 4.339035 4.489895 3.371725 5.459178 6.116816 5.341823 4.509109 4.031047 3.179915 5.463387 5.134843 6.548392 5.254506 4.355537 5.804829 6.406028 2.129396 2.588725 1.119151 3.084626 2.218121 3.682286 2.478380 0.000000 3.445347 4.421900 3.734237 5.756332 4.235961 4.768950 4.823738 6.053785 6.501536 6.204431 5.626455 5.629460 4.721865 6.427970 5.466680 7.054236 6.475279 5.179349 6.955036 7.300277 2.275795 3.220382 1.095846 2.619424 2.222778 4.126359 3.694851 1.842805 0.000000 4.431982 5.196930 4.963638 6.661263 5.266762 4.960667 6.233016 7.477114 7.257574 6.859355 7.357787 6.676140 6.264607 7.942669 7.166477 8.458305 8.239817 7.215712 8.169433 8.965041 2.581124 2.293520 2.286784 2.744449 1.091789 2.651105 3.161618 3.185312 2.652188 0.000000 C12H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,.3132,-.0049;.1692,1.7076,-.1173;.0631,-.8391,.2518;1.6281,1.8249,.3267;.0646,2.0575,-1.1612;-.453,2.3898,.4885;1.0763,-1.8664,.5118;2.6548,1.0113,-.4857;1.9011,2.8919,.274;1.6969,1.5469,1.3922;2.3859,-1.6142,-.2522;1.2826,-1.8966,1.597;.7059,-2.8737,.2541;3.149,-.3299,.0934;2.2735,.8488,-1.5095;3.5476,1.6453,-.6058;3.0526,-2.4714,-.0579;2.1739,-1.6299,-1.3352;3.2397,-.2417,1.1914;4.1787,-.4751,-.2721;-2.2125,.4617,-.2889;-2.9637,.218,1.0177;-2.7382,-.7998,-.9388;-2.389,1.4153,-.7985;-3.8134,-.3132,-.0665;-3.3245,1.0669,1.6106;-2.4231,-.5318,1.6289;-2.1124,-1.6478,-.5621;-2.8992,-.844,-2.0218;-4.7667,.1053,-.3954; 1.7346086 0.5424666 0.4547866 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -467.429647104835 -467.429647105 1 0.2398 4.616878272809e+02 -2.464805249032e+03 8.430317415396e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221072582 LenY= 3220999241 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. 0.2398 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562142. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.43D+02 9.71D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.52D+01 9.45D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.79D+00 3.96D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.96D-02 2.47D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.65D-04 1.71D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.94D-06 1.38D-04. 89 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.76D-08 1.38D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.96D-10 7.82D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.16D-12 7.89D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 8.90D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 678 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.655 -9.904 127.963 3.634 -1.204 102.210 204.057 -14.030 149.266 5.656 -4.980 123.231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H C C H H C H H C H H H H H H C C C H C H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.10538 0.04567 0.12089 -0.00905 -0.00146 -0.00160 -0.00789 -0.00016 -0.00024 0.00005 0.02141 0.00176 0.00769 -0.00054 0.00003 0.00023 0.00068 -0.00022 0.00003 -0.00000 -0.01825 0.00605 0.01129 -0.00101 -0.07360 -0.00057 -0.00594 -0.00673 -0.00056 0.00563 -59.23427 25.66832 67.94905 -5.08503 -3.26132 -3.57837 -4.43661 -0.09262 -0.54188 0.12158 12.03242 3.93233 17.18672 -0.30275 0.07704 0.50752 1.51960 -0.49939 0.06744 -0.00645 -10.25612 3.40147 6.34379 -2.26237 -41.37251 -1.26684 -13.27274 -15.03515 -1.26009 12.57745 -21.13626 9.15910 24.24591 -1.81446 -1.16372 -1.27685 -1.58309 -0.03305 -0.19336 0.04338 4.29347 1.40315 6.13265 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