Gaussian 16 GINC-N6033 ZW519 F-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 19-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;15;16;17;18;22;24;5;6;9;10;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7868,-.1141,-.3038;-1.5949,-1.3697,-.219;-1.1208,1.1076,-.1934;-3.08,-.9469,-.2281;-1.3941,-2.0614,-1.0554;-1.3515,-1.9263,.7057;-2.5304,1.5194,.1074;-3.343,.3067,.6117;-3.3811,-.7454,-1.2707;-3.7027,-1.7845,.125;-2.5777,2.3404,.8421;-2.9859,1.9266,-.8135;-3.064,.1011,1.6604;-4.4211,.5392,.6129;1.0103,-.588,-.4466;1.4571,.6475,-1.2363;2.7296,.0312,-1.0473;1.4283,-.7595,1.023;.9292,-1.5134,-1.0253;1.1069,1.5475,-.6913;1.0507,.6361,-2.2519;3.5018,.2109,.2227;3.1841,-.5243,-1.874;2.4829,.2909,1.361;1.853,-1.7668,1.167;.5605,-.6691,1.6908;4.1303,1.118,.1668;4.1844,-.6419,.3674;2.0137,1.2862,1.3913;2.9416,.1213,2.3457; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544749.1.houk_pod_xgold.q/Gau-30259.inp" -scrdir="/work/9544749.1.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 F-TS-cyclohexyne-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 1 1 1 1 12 12 12 12 1 1 1 12 1 12 1 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 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 -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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 18 18 18 22 22 22 24 24 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 17 20 21 22 23 24 25 26 24 27 28 29 30 1.4956 1.2713 1.864 1.5442 1.1038 1.1064 1.499 1.5316 1.1037 1.1019 1.5445 1.1028 1.1051 1.1045 1.1028 1.5329 1.5375 1.0945 1.4265 1.1088 1.094 1.4972 1.0948 1.5263 1.1026 1.0987 1.5298 1.105 1.1018 1.1008 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 15 15 15 24 24 25 17 17 17 24 24 27 18 18 18 22 22 29 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 131.2859 108.1713 120.285 106.8271 112.6327 110.5383 110.0037 110.7532 106.1405 121.9091 112.7058 108.5374 109.4786 108.7644 110.4546 106.6994 110.1522 112.2465 108.7665 110.1457 110.1486 105.262 111.9176 108.9586 109.9392 108.8619 110.4331 106.5676 96.637 102.5452 100.6019 120.2059 115.5145 115.5447 80.9983 107.9923 111.1936 124.5636 116.7375 110.3281 121.3733 119.3066 119.1687 108.8228 109.3552 110.9224 109.4906 110.7634 107.4611 107.0928 110.4224 109.759 111.9372 110.8206 106.8299 105.0397 109.5018 112.3626 110.5918 112.3575 107.014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 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 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 20 20 21 21 16 16 16 23 23 23 15 15 15 25 25 25 26 26 26 17 17 17 27 27 27 28 28 28 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 17 20 21 17 20 21 17 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 22 23 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 18 29 30 18 29 30 18 29 30 10.8762 131.7598 -109.6962 -175.0989 -54.2153 64.3286 1.7774 -171.6457 151.2403 -85.7498 33.6622 -33.9569 89.0531 -151.5349 -40.1449 80.3918 -163.4994 -162.6889 -42.1522 73.9566 80.2901 -159.1731 -43.0644 14.9335 138.0595 -105.8778 59.5909 -60.852 -177.2975 -60.8156 178.7415 62.296 -177.5989 61.9582 -54.4874 -44.1453 76.3538 -166.977 -168.4914 -47.9922 68.677 75.8335 -163.6673 -46.9982 175.338 51.8007 -69.3762 66.6286 -56.9088 -178.0857 -79.5458 156.9169 35.74 -115.9379 124.5003 6.1552 -10.4788 -130.0406 111.6143 135.6858 16.1241 -102.221 -82.6078 101.9033 23.0944 -152.3945 168.1206 -7.3683 34.6633 -87.448 155.0339 -149.8418 88.0469 -29.4712 -48.3052 70.4786 -170.7473 71.1723 -170.0439 -51.2698 -170.4947 -51.7109 67.0632 40.3976 -77.6511 162.843 161.556 43.5074 -75.9985 -79.2941 162.6572 43.1513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 426 270 707.3156507689 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. -0.19999 0.00115 0.00290 0.00348 0.00390 0.00477 0.00656 0.01000 0.01047 0.01420 0.02110 0.02377 0.02496 0.02761 0.03036 0.03635 0.03823 0.03849 0.03866 0.03923 0.04047 0.04259 0.04346 0.04393 0.04529 0.04821 0.05025 0.05476 0.05585 0.06091 0.06311 0.06366 0.06659 0.06872 0.07044 0.07175 0.07429 0.07982 0.08403 0.08508 0.08764 0.08995 0.09637 0.09786 0.10301 0.10748 0.11103 0.11520 0.12815 0.15067 0.17575 0.19373 0.20314 0.22754 0.24662 0.25596 0.25901 0.26657 0.26889 0.27980 0.30042 0.31208 0.31614 0.31869 0.32887 0.33040 0.33188 0.33370 0.33475 0.33520 0.33670 0.33775 0.33829 0.33935 0.33999 0.34192 0.34354 0.34380 0.34523 0.34886 0.35738 0.35826 0.36227 0.73846 1.665334537e-15 0.00000000e+00 Linear search 1 2 0.00000312 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 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 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 2.82449 2.38526 3.70449 2.92166 2.08521 2.08892 2.81774 2.89813 2.08567 2.08218 2.92638 2.08291 2.08674 2.08635 2.08337 2.84673 2.89969 2.06627 2.74261 2.07884 2.06745 2.83159 2.06617 2.89345 2.08278 2.07843 2.89444 2.08927 2.08280 2.08049 2.07849 2.25128 1.90979 2.11942 1.86339 1.96601 1.92527 1.92306 1.93384 1.85347 2.19761 1.97356 1.89393 1.91175 1.89863 1.92080 1.86156 1.88351 1.97025 1.91105 1.92464 1.92817 1.84654 1.96225 1.90184 1.91805 1.89657 1.92106 1.86107 1.75132 1.78088 1.64252 2.07996 2.03415 2.04641 1.38672 1.95631 1.96194 2.11569 2.04447 1.92979 2.11139 2.07868 2.09023 1.90693 1.90285 1.94390 1.91563 1.92376 1.87032 1.86436 1.95102 1.91198 1.94423 1.93130 1.86174 1.85377 1.91220 1.95620 1.92216 1.96151 1.85855 0.21033 2.32342 -1.89212 -3.01046 -0.89737 1.17027 0.01815 -3.03589 2.80764 -1.32770 0.74912 -0.40609 1.74176 -2.46461 -0.71211 1.39594 -2.86128 -2.85233 -0.74427 1.28169 1.38484 -2.79029 -0.76432 0.24962 2.38112 -1.84994 1.04165 -1.06197 -3.09533 -1.06374 3.11583 1.08246 -3.09739 1.08218 -0.95119 -0.74717 1.35948 -2.89169 -2.90654 -0.79988 1.23214 1.34160 -2.83493 -0.80291 -3.10072 1.09563 -1.09082 1.25978 -0.82706 -3.01351 -1.35643 2.83992 0.65347 -2.23594 1.95371 -0.10655 -0.32959 -2.42312 1.79980 2.28300 0.18947 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0.72632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000013 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.469183e-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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 18 18 18 22 22 22 24 24 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 17 20 21 22 23 24 25 26 24 27 28 29 30 1.4947 1.2622 1.9603 1.5461 1.1034 1.1054 1.4911 1.5336 1.1037 1.1018 1.5486 1.1022 1.1043 1.1041 1.1025 1.5064 1.5345 1.0934 1.4513 1.1001 1.094 1.4984 1.0934 1.5311 1.1022 1.0999 1.5317 1.1056 1.1022 1.1009 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 15 15 15 24 24 25 17 17 17 24 24 27 18 18 18 22 22 29 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 128.9891 109.4228 121.4337 106.7646 112.6442 110.3098 110.1833 110.8007 106.1961 125.914 113.0769 108.5145 109.535 108.7837 110.0536 106.6594 107.9174 112.8872 109.4951 110.2737 110.4762 105.799 112.4286 108.9672 109.8964 108.6655 110.0684 106.6314 100.3435 102.0368 94.1094 119.1729 116.5481 117.2504 79.4533 112.0883 112.4111 121.2201 117.1397 110.5686 120.974 119.0997 119.7616 109.259 109.0254 111.3774 109.7576 110.2235 107.1617 106.8201 111.7855 109.5481 111.396 110.6552 106.6701 106.2133 109.5612 112.0819 110.1316 112.386 106.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 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 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 20 20 21 21 16 16 16 23 23 23 15 15 15 25 25 25 26 26 26 17 17 17 27 27 27 28 28 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 17 20 21 17 20 21 17 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 22 23 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 18 29 30 18 29 30 18 29 12.0508 133.1222 -108.4108 -172.4868 -51.4155 67.0516 1.0398 -173.9436 160.8658 -76.0715 42.9213 -23.267 99.7956 -141.2116 -40.8011 79.9817 -163.9392 -163.4262 -42.6434 73.4357 79.3456 -159.8716 -43.7925 14.3024 136.4282 -105.9939 59.6823 -60.8465 -177.3496 -60.9476 178.5237 62.0206 -177.4671 62.0041 -54.499 -42.8098 77.8927 -165.6814 -166.5322 -45.8298 70.5962 76.8681 -162.4294 -46.0034 -177.6582 62.775 -62.4995 72.1801 -47.3868 -172.6612 -77.7179 162.7152 37.4408 -128.1102 111.9395 -6.105 -18.8843 -138.8347 103.1208 130.8063 10.8559 -107.1886 -83.924 100.7523 25.6136 -149.7101 166.1781 -9.1456 34.3964 -87.6937 154.2896 -150.3105 87.5994 -30.4174 -43.1929 75.7348 -166.2846 76.306 -164.7662 -46.7856 -165.8901 -46.9624 71.0182 37.8931 -80.6592 160.7933 160.2278 41.6755 -76.872 -81.285 160.1627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0230938335 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 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4.998848 2.199766 4.274273 1.099892 2.456906 2.612375 2.675669 2.449927 1.763281 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;15;16;17;18;22;24;5;6;9;10;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8554,.0312,-.2964;-1.5875,-1.2363,-.599;-1.3041,1.1163,.1666;-3.0965,-.9068,-.5307;-1.3322,-1.648,-1.5905;-1.3225,-2.0175,.1368;-2.7195,1.3841,.5518;-3.4564,.0245,.6333;-3.3929,-.4232,-1.4775;-3.6749,-1.8419,-.4591;-2.8086,1.9248,1.5082;-3.191,2.0342,-.2062;-3.1855,-.4678,1.5837;-4.5466,.1862,.6613;1.0633,-.2367,-.5961;1.5194,1.1933,-.7233;2.7693,.4939,-.9579;1.471,-1.0445,.6432;.9205,-.789,-1.5289;1.3509,1.7651,.2013;1.064,1.7019,-1.5782;3.622,.034,.1851;3.1253,.3711,-1.9844;2.6694,-.3684,1.3149;1.7454,-2.0656,.3323;.6373,-1.1349,1.3549;4.3274,.8198,.5129;4.2329,-.8263,-.1333;2.33,.5255,1.8609;3.1513,-1.0226,2.0562; 2.2009485 0.4809732 0.4629345 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 0.2049 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=2254562089. 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= 2.67D+02 1.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.28D+01 1.32D+00. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.61D+00 3.35D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.36D-02 1.82D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 3.34D-04 1.55D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 3.03D-06 1.24D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.81D-08 1.37D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 2.24D-10 1.06D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.56D-12 7.67D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 1.24D-14 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 682 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.87 Bohr**3. 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-0.007399 -0.005091 -0.020428 0.000051 0.002560 -0.001725 0.001540 -0.006909 0.000841 0.000030 0.003878 -0.002357 -0.002209 -0.000694 0.020738 0.024821 0.134274 0.001027 0.006886 0.000664 0.003873 -0.002196 -0.013571 -0.000260 0.001842 -0.000692 -0.001726 0.001819 -0.001986 -0.000156 0.957 -0.2542 -0.1397 0.1416 -0.0109 0.9899 0.2531 0.9671 -0.0256 -0.124 0.0052 0.1188 -16.64 0.704 15.936 -5.938 0.251 5.686 -5.551 0.235 5.316 1 C 13 0.4415 -0.2183 0.8703 0.6691 -0.5662 -0.4814 0.5978 0.7949 -0.1039 -0.023 -0.0213 0.0443 -3.09 -2.858 5.948 -1.103 -1.02 2.122 -1.031 -0.953 1.984 2 C 13 -0.6458 0.7487 0.1499 0.1299 -0.0857 0.9878 0.7524 0.6574 -0.0419 -0.1866 -0.0991 0.2857 -25.042 -13.293 38.335 -8.936 -4.743 13.679 -8.353 -4.434 12.787 3 C 13 0.9244 -0.3602 0.1256 -0.0771 0.1461 0.9863 0.3736 0.9214 -0.1073 -0.006 0.0015 0.0045 -0.804 0.205 0.598 -0.287 0.073 0.213 -0.268 0.069 0.2 4 C 13 0.9725 0.0021 0.233 0.1605 0.719 -0.6763 -0.1689 0.6951 0.6988 -0.0025 -0.0014 0.0039 -1.326 -0.743 2.069 -0.473 -0.265 0.738 -0.442 -0.248 0.69 5 H 1 0.898 -0.0958 -0.4295 0.3079 0.8341 0.4577 0.3144 -0.5432 0.7785 -0.0025 -7.0E-4 0.0032 -1.336 -0.374 1.709 -0.477 -0.133 0.61 -0.445 -0.125 0.57 6 H 1 -0.0602 0.9079 -0.4149 0.147 0.4192 0.8959 0.9873 -0.007 -0.1587 -0.0241 -0.0202 0.0442 -3.229 -2.706 5.935 -1.152 -0.965 2.118 -1.077 -0.903 1.98 7 C 13 0.7643 -0.6372 -0.0993 0.2374 0.1348 0.962 0.5996 0.7589 -0.2543 -0.0124 -0.0115 0.024 -1.666 -1.55 3.216 -0.595 -0.553 1.147 -0.556 -0.517 1.073 8 C 13 0.7087 -0.5432 0.4502 -0.5624 -0.0497 0.8253 0.4259 0.8381 0.3408 -0.0011 -8.0E-4 0.0019 -0.585 -0.424 1.009 -0.209 -0.151 0.36 -0.195 -0.141 0.337 9 H 1 0.894 -0.2019 -0.4 0.3778 -0.1404 0.9152 0.2409 0.9693 0.0492 -6.0E-4 -3.0E-4 9.0E-4 -0.342 -0.154 0.496 -0.122 -0.055 0.177 -0.114 -0.051 0.165 10 H 1 0.4487 -0.3073 0.8392 0.61 0.7916 -0.0363 0.6531 -0.5282 -0.5427 -0.005 -0.0037 0.0087 -2.643 -1.998 4.641 -0.943 -0.713 1.656 -0.882 -0.666 1.548 11 H 1 -0.0281 0.8034 0.5947 -0.4935 -0.5286 0.6907 0.8693 -0.2741 0.4114 -0.0049 -0.0022 0.0072 -2.641 -1.197 3.837 -0.942 -0.427 1.369 -0.881 -0.399 1.28 12 H 1 -0.4795 0.7841 0.394 0.8109 0.2244 0.5404 -0.3354 -0.5786 0.7435 -0.0025 -6.0E-4 0.0031 -1.345 -0.334 1.679 -0.48 -0.119 0.599 -0.449 -0.111 0.56 13 H 1 0.0485 0.4272 0.9029 -0.068 0.9033 -0.4237 0.9965 0.0408 -0.0728 -0.0021 -3.0E-4 0.0023 -1.099 -0.151 1.25 -0.392 -0.054 0.446 -0.367 -0.05 0.417 14 H 1 -0.0069 0.8333 -0.5527 0.202 0.5425 0.8154 0.9794 -0.106 -0.1721 -0.0903 -0.053 0.1433 -12.115 -7.117 19.231 -4.323 -2.539 6.862 -4.041 -2.374 6.415 15 C 13 -0.5681 -0.4764 0.6711 0.8225 -0.3569 0.4429 0.0285 0.8035 0.5946 -0.037 0.0073 0.0296 -4.96 0.983 3.978 -1.77 0.351 1.419 -1.655 0.328 1.327 16 C 13 0.5657 0.7542 -0.3335 0.1697 0.2892 0.9421 0.8069 -0.5896 0.0356 -0.3567 0.1774 0.1794 -47.87 23.803 24.068 -17.081 8.493 8.588 -15.968 7.94 8.028 17 C 13 -0.3526 -0.1795 0.9184 0.8832 0.2605 0.39 -0.3093 0.9486 0.0667 -0.0045 -2.0E-4 0.0047 -0.609 -0.028 0.636 -0.217 -0.01 0.227 -0.203 -0.009 0.212 18 C 13 0.5875 0.6821 -0.4354 0.7886 -0.3619 0.4972 -0.1816 0.6354 0.7505 -0.0072 -0.002 0.0092 -3.862 -1.043 4.905 -1.378 -0.372 1.75 -1.288 -0.348 1.636 19 H 1 -0.0712 0.9892 -0.128 0.3197 0.1441 0.9365 0.9448 0.0258 -0.3265 -0.0093 -0.0031 0.0124 -4.985 -1.636 6.621 -1.779 -0.584 2.363 -1.663 -0.546 2.209 20 H 1 0.6135 -0.3672 0.6991 0.6298 0.7615 -0.1528 -0.4763 0.5341 0.6985 -0.0068 9.0E-4 0.006 -3.634 0.454 3.181 -1.297 0.162 1.135 -1.212 0.151 1.061 21 H 1 0.4767 0.586 0.6553 -0.1629 -0.6736 0.7209 0.8639 -0.4504 -0.2257 -0.005 0.0013 0.0036 -0.668 0.18 0.488 -0.238 0.064 0.174 -0.223 0.06 0.163 22 C 13 -0.3939 0.4929 0.7758 0.5261 0.813 -0.2494 0.7537 -0.3099 0.5796 -0.0241 8.0E-4 0.0233 -12.867 0.414 12.453 -4.591 0.148 4.444 -4.292 0.138 4.154 23 H 1 -0.4421 0.0159 0.8968 0.0317 0.9995 -0.0021 0.8964 -0.0275 0.4424 -0.0118 0.0051 0.0067 -1.579 0.683 0.896 -0.563 0.244 0.32 -0.527 0.228 0.299 24 C 13 -0.442 -0.5269 0.7259 -0.1009 0.8333 0.5435 0.8913 -0.1669 0.4215 -0.0034 0.0015 0.0018 -1.794 0.808 0.985 -0.64 0.288 0.352 -0.598 0.27 0.329 25 H 1 0.7965 0.1018 -0.596 0.5012 0.4401 0.745 -0.3382 0.8921 -0.2996 -0.0024 -3.0E-4 0.0027 -1.276 -0.177 1.453 -0.455 -0.063 0.519 -0.426 -0.059 0.485 26 H 1 0.5729 0.489 0.6578 -0.249 -0.6608 0.7081 0.7809 -0.5694 -0.2568 -0.0049 0.0014 0.0035 -2.638 0.745 1.893 -0.941 0.266 0.675 -0.88 0.249 0.631 27 H 1 0.6493 -0.232 0.7243 0.6098 0.728 -0.3134 -0.4546 0.6451 0.6142 -0.0057 0.0023 0.0035 -3.062 1.213 1.849 -1.093 0.433 0.66 -1.022 0.405 0.617 28 H 1 -0.3498 0.4812 0.8038 0.2952 0.8709 -0.3929 0.8891 -0.0998 0.4467 -0.0043 5.0E-4 0.0038 -2.272 0.268 2.004 -0.811 0.096 0.715 -0.758 0.089 0.668 29 H 1 9.13562361e-01 -6.84503940e-01 -4.39610810e-02 2.66894086e+02 -2.56113293e+01 1.23009799e+02 -1.97059396e+01 4.08368399e+00 1.07700798e+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 1 1 1 1 6 6 6 6 1 1 1 6 1 6 1 1 1 1 1 1 0.010975723 -0.008438294 -0.000589986 -0.003517146 0.002082068 0.000347428 -0.006357618 0.000684935 0.001619054 -0.000276686 -0.001133062 0.000016497 0.000322442 0.000424479 0.000003032 0.000244913 0.000391774 -0.000080916 -0.000135316 0.002583935 -0.000602670 0.000786176 -0.000551917 0.000056351 -0.000054422 -0.000018656 0.000013228 -0.000311921 0.000170097 -0.000017172 -0.000009999 -0.000099974 0.000093728 -0.000238922 0.000031959 0.000094180 0.000020194 0.000054882 -0.000042714 0.000264536 0.000279563 -0.000114697 -0.013477858 0.004365536 0.000290424 -0.002667670 -0.002590316 0.002030283 0.010464730 0.000687577 -0.002399513 0.000603596 0.000364979 0.000089987 0.000500677 0.000102793 -0.000195157 0.001954808 -0.000067466 -0.000783335 0.000090607 0.000058786 -0.000048903 0.000076983 0.000663585 -0.000510285 0.000211267 0.000393979 0.000000104 0.000234951 -0.000463953 -0.000010763 0.000022870 0.000038069 -0.000010831 -0.000005054 -0.000241773 0.000016549 0.000273880 0.000162912 0.000472101 0.000014696 -0.000024075 0.000118805 0.000041808 0.000075880 0.000076626 -0.000052245 0.000011700 0.000068563 0.013477858 0.002590425 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2464 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. 9046 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2254562096. 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= 2.51D+02 9.47D+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= 2.79D+01 7.98D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.37D+00 3.41D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.00D-02 2.25D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 2.81D-04 1.13D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.38D-06 1.01D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.11D-08 1.08D-05. 39 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.76D-10 7.45D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.27D-12 7.61D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 1.01D-14 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 677 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2913 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=2254562089. 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= 2.51D+02 9.65D+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= 2.77D+01 8.36D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.41D+00 3.35D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.05D-02 2.06D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 2.83D-04 1.13D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.40D-06 1.02D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.11D-08 1.04D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.74D-10 8.34D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.22D-12 7.22D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 9.57D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.48D-14 Solved reduced A of dimension 678 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2996 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=2254562089. 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= 2.51D+02 9.66D+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= 2.76D+01 8.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.41D+00 3.33D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.04D-02 2.06D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 2.82D-04 1.12D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.39D-06 1.01D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.09D-08 9.95D-06. 40 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.71D-10 8.41D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.19D-12 6.92D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 9.19D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.41D-15 Solved reduced A of dimension 678 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2997 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=2254562089. 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= 2.51D+02 9.66D+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= 2.76D+01 8.27D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.41D+00 3.33D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.05D-02 2.06D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 2.82D-04 1.12D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.39D-06 1.01D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.09D-08 9.95D-06. 40 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.71D-10 8.41D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.19D-12 6.93D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 9.21D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 678 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -467.307494036948 -467.361943098002 -0.054449061053 -467.427798716810 -0.065855618808 -467.436102391565 -0.008303674756 -467.437722838466 -0.001620446901 -467.438905717371 -0.001182878905 -467.439412790655 -0.000507073284 -467.439747250609 -0.000334459954 -467.439981273401 -0.000234022792 -467.440123459418 -0.000142186017 -467.440186786361 -0.000063326943 -467.440219948871 -0.000033162511 -467.440236017844 -0.000016068972 -467.440240090380 -0.000004072536 -467.440240430304 -0.000000339924 -467.440240454979 -0.000000024675 -467.440240458959 -0.000000003980 -467.440240459871 -0.000000000912 -467.440240460048 -0.000000000177 -467.440240460092 -0.000000000044 -467.440240460119 -0.000000000026 -467.440240460117 0.000000000002 -467.440240460 22 0.2997 4.616823979874e+02 -2.478289407040e+03 8.497941339793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221072642 LenY= 3220999301 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. 0.2997 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=2254562089. 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= 2.51D+02 9.66D+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= 2.76D+01 8.27D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.41D+00 3.33D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.05D-02 2.06D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 2.82D-04 1.12D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.39D-06 1.01D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.09D-08 9.95D-06. 40 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.71D-10 8.41D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.19D-12 6.93D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 9.21D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 678 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.95 Bohr**3. 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1325.05 1357.32 1371.56 1435.48 1451.78 1495.32 1533.92 1537.16 1554.37 1597.16 1602.13 1627.86 1646.82 1664.07 1704.82 1708.63 1772.77 1774.19 1796.21 1814.02 1815.95 1895.69 1915.58 1938.11 1939.79 1949.53 1963.36 1983.69 1985.43 2031.11 2086.51 2097.10 2102.87 2103.83 2118.31 2122.87 2129.77 2154.76 2697.78 4361.00 4365.85 4382.21 4387.32 4390.05 4411.75 4431.95 4436.96 4453.23 4454.76 4456.31 4469.73 4479.90 4499.41 4517.14 4585.24 4598.61 4619.37 0.269180 0.280791 0.281735 0.231092 -467.171060 -467.159450 -467.158506 -467.209148 176.199 45.673 106.586 0.000 0.000 0.000 0.889 2.981 41.159 0.889 2.981 30.862 174.421 39.712 34.565 1 0.594 1.983 5.642 2 0.597 1.971 4.319 3 0.601 1.957 3.697 4 0.620 1.897 2.609 5 0.623 1.888 2.516 6 0.641 1.829 2.062 7 0.662 1.763 1.733 8 0.679 1.713 1.540 9 0.695 1.667 1.398 10 0.719 1.597 1.215 11 0.764 1.476 0.973 12 0.800 1.383 0.827 13 0.830 1.311 0.730 14 0.842 1.280 0.693 15 0.915 1.120 0.526 16 0.948 1.052 0.466 0.330506e+18 17.519179 40.339401 0.328506e+04 3.516544 8.097141 0.100000e+01 0.000000 0.000000 0.811508e+08 7.909293 18.211819 0.123977e+07 6.093343 14.030440 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4572 -1.3527 -0.3994 2.0280 -69.8695 -76.2034 -73.5551 0.2884 -0.3553 0.0627 3.3398 -2.9941 -0.3458 0.2884 -0.3553 0.0627 7.7160 -6.7715 -3.1934 0.9576 0.0001 0.3337 4.5645 -0.4276 0.7051 -0.2163 -2757.8458 -502.9601 -364.5475 -16.4653 4.5859 0.1482 -0.7801 -6.7842 -1.3469 -543.4535 -523.0916 -141.5090 1.5648 2.9796 -1.2408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -467.4402405 0.29973 0. 0.02035 9.3E-9 3.452E-7 0.2691801 0.2807905 -467.1594499 -467.1585058 -467.2091482 C01 [X(C12H18)] 0.5701863 -0.5542435 0.0656604 -1.1182194 0.7701847 0.1891775 0.5767237 -0.4763933 -0.1321101 -0.0302634 -0.0553222 -0.1543581 0.5423034 -0.1995117 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0.0883309 -0.0782937 0.0498419 -0.0034946 -0.0682949 -0.0260617 -0.0019439 0.0226813 0.0127776 0.0029213 -0.1497565 -0.2913815 0.0550061 0.0402067 -0.0811345 0.044443 0.0097519 0.0586278 -0.0123735 0.0496772 0.8076507 -0.5967176 -0.1908447 -0.7443255 0.1359572 0.1488143 0.161231 0.0653435 0.0499846 0.637615 -0.1193044 -0.096704 0.5011077 -0.0718438 -0.1224709 -0.4109744 0.0779484 0.0424357 -1.469156 0.381678 0.3265296 0.457352 -0.0426351 0.056663 0.4739989 -0.014299 0.032888 -0.0150333 -0.0156116 -0.0090985 -0.1210217 0.1157327 -0.0060329 -0.024175 -0.0529357 0.1114068 0.0946331 0.0178255 0.0009002 -0.0955248 -0.0265662 -0.0108693 -0.0206308 -0.0311148 -0.0452304 -0.0780021 0.0942228 0.0205772 -0.0956988 -0.0049548 -0.016774 0.1025696 -0.0822959 0.0107788 0.0013562 0.0457879 -0.0662112 -0.0266725 0.0509372 0.0232701 -0.0180357 0.0260922 -0.0343521 0.0199438 0.0371841 0.0075203 -0.2839796 0.1982663 -0.0237764 0.2398956 -0.0327675 -0.0445413 -0.0831752 0.0455517 0.0058899 -0.0850601 0.0894197 -0.0503648 0.0281398 -0.057096 -0.0512234 0.0192767 -0.009263 -0.0042756 0.1121239 0.0497612 0.0099052 0.0267907 -0.0386248 0.0835348 0.0195119 0.0535979 -0.0422225 0.0174385 -0.1369142 0.0401511 -0.0115098 0.0130185 0.0044815 -0.0285668 -0.0229163 0.106348 0.0466402 0.0312877 -0.0288677 0.0550247 0.0104447 -0.0205801 -0.1747541 -0.053453 -0.0001014 -0.1693498 -0.0335255 -0.0004498 -0.223588 0.0262795 0.0649712 -0.0328567 0.0621906 0.0038123 0.1614609 -0.0766823 0.0005535 -0.0684762 0.0094651 0.0160743 0.0099397 0.0434151 0.0388313 -0.0015189 -0.0974592 -0.0377061 0.0169234 0.0079211 0.0448264 0.0174827 0.0063913 -0.0850703 0.0204624 0.0611768 0.0576624 -0.1202612 0.0260678 -0.1089491 235.354029|-17.837196|120.7828421|-11.6247902|-0.1092598|105.7089819 0.000000007 0.000000159 -0.000000006 -0.000000012 0.000000060 -0.000000483 0.000000015 0.000000113 0.000000436 -0.000000021 0.000000086 -0.000000338 -0.000000007 0.000000345 -0.000000768 0.000000005 -0.000000314 -0.000000646 0.000000002 0.000000054 0.000000602 0.000000002 -0.000000201 0.000000145 -0.000000003 0.000000493 -0.000000317 -0.000000002 -0.000000064 -0.000000661 0.000000004 -0.000000206 0.000000931 -0.000000002 0.000000408 0.000000713 0.000000006 -0.000000579 0.000000110 0.000000002 -0.000000159 0.000000211 -0.000000014 0.000000203 -0.000000141 0.000000007 0.000000442 0.000000356 0.000000002 0.000000413 0.000000054 -0.000000010 -0.000000364 -0.000000281 -0.000000007 0.000000437 -0.000000475 -0.000000007 0.000000206 0.000000584 -0.000000011 0.000000812 0.000000372 -0.000000012 -0.000000050 0.000000025 -0.000000012 0.000000753 -0.000000153 0.000000034 -0.000000497 0.000000083 0.000000000 -0.000000403 -0.000000650 0.000000005 -0.000000612 -0.000000177 0.000000001 -0.000000056 0.000000356 0.000000001 -0.000000073 -0.000000307 0.000000015 -0.000000552 0.000000474 0.000000011 -0.000000854 -0.000000051 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;22;24;5;6;9;10;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.863,-.0773,-.2961;-1.6028,-1.3593,-.0877;-1.306,1.1046,-.2937;-3.1097,-1.0218,-.1628;-1.3462,-2.1249,-.8398;-1.3465,-1.7947,.8954;-2.7211,1.5078,-.0522;-3.4679,.2902,.5459;-3.3986,-.9424,-1.225;-3.695,-1.8529,.2624;-2.8104,2.3778,.6186;-3.1847,1.8148,-1.0062;-3.2046,.2043,1.6146;-4.5571,.4553,.5016;1.055,-.4499,-.4554;1.5218,.8163,-1.1248;2.7676,.0746,-1.0612;1.4517,-.715,1.003;.9123,-1.3204,-1.1016;1.3533,1.703,-.496;1.0736,.9552,-2.1132;3.6122,.0905,.1764;3.1271,-.4389,-1.957;2.6519,.1631,1.3675;1.7202,-1.7781,1.1148;.6144,-.5179,1.6884;4.3217,.9385,.1781;4.2183,-.8289,.2211;2.3166,1.2004,1.5212;3.1261,-.1544,2.3078; Gaussian 16 GINC-N6033 ZW519 F-TS-cyclohexyne-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;15;16;17;18;22;24;5;6;9;10;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.863,-.0773,-.2961;-1.6028,-1.3593,-.0877;-1.306,1.1046,-.2937;-3.1097,-1.0218,-.1628;-1.3462,-2.1249,-.8398;-1.3465,-1.7947,.8954;-2.7211,1.5078,-.0522;-3.4679,.2902,.5459;-3.3986,-.9424,-1.225;-3.695,-1.8529,.2624;-2.8104,2.3778,.6186;-3.1847,1.8148,-1.0062;-3.2046,.2043,1.6146;-4.5571,.4553,.5016;1.055,-.4499,-.4554;1.5218,.8163,-1.1248;2.7676,.0746,-1.0612;1.4517,-.715,1.003;.9123,-1.3204,-1.1016;1.3533,1.703,-.496;1.0736,.9552,-2.1132;3.6122,.0905,.1764;3.1271,-.4389,-1.957;2.6519,.1631,1.3675;1.7202,-1.7781,1.1147;.6144,-.5179,1.6884;4.3217,.9385,.1781;4.2183,-.8289,.2211;2.3166,1.2004,1.5212;3.1261,-.1544,2.3078; F-TS-cyclohexyne-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 1 1 1 1 12 12 12 12 1 1 1 12 1 12 1 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 0 1 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 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 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/9544749.1.houk_pod_xgold.q/Gau-30260.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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 18 18 18 22 22 22 24 24 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 17 20 21 22 23 24 25 26 24 27 28 29 30 1.4947 1.2622 1.9603 1.5461 1.1034 1.1054 1.4911 1.5336 1.1037 1.1018 1.5486 1.1022 1.1043 1.1041 1.1025 1.5064 1.5345 1.0934 1.4513 1.1001 1.094 1.4984 1.0934 1.5311 1.1022 1.0999 1.5317 1.1056 1.1022 1.1009 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 15 15 15 24 24 25 17 17 17 24 24 27 18 18 18 22 22 29 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 128.9891 109.4228 121.4337 106.7646 112.6442 110.3098 110.1833 110.8007 106.1961 125.914 113.0769 108.5145 109.535 108.7837 110.0536 106.6594 107.9174 112.8872 109.4951 110.2737 110.4762 105.799 112.4286 108.9672 109.8964 108.6655 110.0684 106.6314 100.3435 102.0368 94.1094 119.1729 116.5481 117.2504 79.4533 112.0883 112.4111 121.2201 117.1397 110.5686 120.974 119.0997 119.7616 109.259 109.0254 111.3774 109.7576 110.2235 107.1617 106.8201 111.7855 109.5481 111.396 110.6552 106.6701 106.2133 109.5612 112.0819 110.1316 112.386 106.487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 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 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 20 20 21 21 16 16 16 23 23 23 15 15 15 25 25 25 26 26 26 17 17 17 27 27 27 28 28 28 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 17 20 21 17 20 21 17 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 22 23 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 18 29 30 18 29 30 18 29 30 12.0508 133.1222 -108.4108 -172.4868 -51.4155 67.0516 1.0398 -173.9436 160.8658 -76.0715 42.9213 -23.267 99.7956 -141.2116 -40.8011 79.9817 -163.9392 -163.4262 -42.6434 73.4357 79.3456 -159.8716 -43.7925 14.3024 136.4282 -105.9939 59.6823 -60.8465 -177.3496 -60.9476 178.5237 62.0206 -177.4671 62.0041 -54.499 -42.8098 77.8927 -165.6814 -166.5322 -45.8298 70.5962 76.8681 -162.4294 -46.0034 -177.6582 62.775 -62.4995 72.1801 -47.3868 -172.6612 -77.7179 162.7152 37.4408 -128.1102 111.9395 -6.105 -18.8843 -138.8347 103.1208 130.8063 10.8559 -107.1886 -83.924 100.7523 25.6136 -149.7101 166.1781 -9.1456 34.3964 -87.6937 154.2896 -150.3105 87.5994 -30.4174 -43.1929 75.7348 -166.2846 76.306 -164.7662 -46.7856 -165.8901 -46.9624 71.0182 37.8931 -80.6592 160.7933 160.2278 41.6755 -76.872 -81.285 160.1627 41.6153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.19999 0.00115 0.00290 0.00348 0.00390 0.00477 0.00656 0.01000 0.01047 0.01420 0.02110 0.02377 0.02496 0.02761 0.03036 0.03635 0.03823 0.03849 0.03866 0.03923 0.04047 0.04259 0.04346 0.04393 0.04529 0.04821 0.05025 0.05476 0.05585 0.06091 0.06311 0.06366 0.06659 0.06872 0.07044 0.07175 0.07429 0.07982 0.08403 0.08508 0.08764 0.08995 0.09637 0.09786 0.10301 0.10748 0.11103 0.11520 0.12815 0.15067 0.17575 0.19373 0.20314 0.22754 0.24662 0.25596 0.25901 0.26657 0.26889 0.27980 0.30042 0.31208 0.31614 0.31869 0.32887 0.33040 0.33188 0.33370 0.33475 0.33520 0.33670 0.33775 0.33829 0.33935 0.33999 0.34192 0.34354 0.34380 0.34523 0.34886 0.35738 0.35826 0.36227 0.73846 R3 A35 A1 A2 A29 1 0.54304 -0.32978 0.21982 -0.18357 -0.17616 D65 D57 A56 D48 R2 Angle between quadratic step and forces= 74.93 degrees. 1 2 0.00000331 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 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 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 2.82449 2.38526 3.70449 2.92166 2.08521 2.08892 2.81774 2.89813 2.08567 2.08218 2.92638 2.08291 2.08674 2.08635 2.08337 2.84673 2.89969 2.06627 2.74261 2.07884 2.06745 2.83159 2.06617 2.89345 2.08278 2.07843 2.89444 2.08927 2.08280 2.08049 2.07849 2.25128 1.90979 2.11942 1.86339 1.96601 1.92527 1.92306 1.93384 1.85347 2.19761 1.97356 1.89393 1.91175 1.89863 1.92080 1.86156 1.88351 1.97025 1.91105 1.92464 1.92817 1.84654 1.96225 1.90184 1.91805 1.89657 1.92106 1.86107 1.75132 1.78088 1.64252 2.07996 2.03415 2.04641 1.38672 1.95631 1.96194 2.11569 2.04447 1.92979 2.11139 2.07868 2.09023 1.90693 1.90285 1.94390 1.91563 1.92376 1.87032 1.86436 1.95102 1.91198 1.94423 1.93130 1.86174 1.85377 1.91220 1.95620 1.92216 1.96151 1.85855 0.21033 2.32342 -1.89212 -3.01046 -0.89737 1.17027 0.01815 -3.03589 2.80764 -1.32770 0.74912 -0.40609 1.74176 -2.46461 -0.71211 1.39594 -2.86128 -2.85233 -0.74427 1.28169 1.38484 -2.79029 -0.76432 0.24962 2.38112 -1.84994 1.04165 -1.06197 -3.09533 -1.06374 3.11583 1.08246 -3.09739 1.08218 -0.95119 -0.74717 1.35948 -2.89169 -2.90654 -0.79988 1.23214 1.34160 -2.83493 -0.80291 -3.10072 1.09563 -1.09082 1.25978 -0.82706 -3.01351 -1.35643 2.83992 0.65347 -2.23594 1.95371 -0.10655 -0.32959 -2.42312 1.79980 2.28300 0.18947 -1.87079 -1.46475 1.75846 0.44704 -2.61293 2.90035 -0.15962 0.60033 -1.53054 2.69286 -2.62341 1.52890 -0.53088 -0.75386 1.32182 -2.90221 1.33179 -2.87571 -0.81656 -2.89533 -0.81965 1.23950 0.66136 -1.40777 2.80637 2.79650 0.72737 -1.34167 -1.41869 2.79537 0.72632 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 2.82449 2.38526 3.70449 2.92166 2.08521 2.08892 2.81774 2.89813 2.08567 2.08218 2.92638 2.08291 2.08674 2.08635 2.08337 2.84673 2.89969 2.06627 2.74261 2.07884 2.06745 2.83159 2.06617 2.89345 2.08278 2.07843 2.89444 2.08927 2.08280 2.08049 2.07849 2.25128 1.90979 2.11942 1.86339 1.96601 1.92527 1.92306 1.93384 1.85347 2.19761 1.97356 1.89393 1.91175 1.89863 1.92080 1.86156 1.88351 1.97025 1.91105 1.92464 1.92817 1.84654 1.96225 1.90184 1.91805 1.89657 1.92106 1.86107 1.75132 1.78088 1.64252 2.07996 2.03415 2.04641 1.38672 1.95631 1.96194 2.11569 2.04447 1.92979 2.11139 2.07868 2.09023 1.90693 1.90285 1.94390 1.91563 1.92376 1.87032 1.86436 1.95102 1.91198 1.94423 1.93130 1.86174 1.85377 1.91220 1.95620 1.92216 1.96151 1.85855 0.21033 2.32342 -1.89212 -3.01046 -0.89737 1.17027 0.01815 -3.03589 2.80763 -1.32770 0.74911 -0.40609 1.74176 -2.46461 -0.71211 1.39594 -2.86128 -2.85233 -0.74427 1.28169 1.38484 -2.79029 -0.76432 0.24962 2.38112 -1.84994 1.04165 -1.06197 -3.09533 -1.06374 3.11583 1.08246 -3.09739 1.08218 -0.95119 -0.74717 1.35948 -2.89169 -2.90654 -0.79988 1.23214 1.34160 -2.83493 -0.80291 -3.10072 1.09563 -1.09082 1.25978 -0.82706 -3.01351 -1.35643 2.83992 0.65346 -2.23594 1.95371 -0.10655 -0.32959 -2.42312 1.79980 2.28300 0.18947 -1.87079 -1.46475 1.75846 0.44704 -2.61293 2.90036 -0.15962 0.60033 -1.53054 2.69286 -2.62341 1.52890 -0.53088 -0.75386 1.32182 -2.90221 1.33179 -2.87571 -0.81656 -2.89533 -0.81965 1.23950 0.66136 -1.40777 2.80637 2.79650 0.72737 -1.34167 -1.41869 2.79537 0.72632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000014 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.736309e-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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 18 18 18 22 22 22 24 24 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 18 19 17 20 21 22 23 24 25 26 24 27 28 29 30 1.4947 1.2622 1.9603 1.5461 1.1034 1.1054 1.4911 1.5336 1.1037 1.1018 1.5486 1.1022 1.1043 1.1041 1.1025 1.5064 1.5345 1.0934 1.4513 1.1001 1.094 1.4984 1.0934 1.5311 1.1022 1.0999 1.5317 1.1056 1.1022 1.1009 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 15 15 15 24 24 25 17 17 17 24 24 27 18 18 18 22 22 29 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 128.9891 109.4228 121.4337 106.7646 112.6442 110.3098 110.1833 110.8007 106.1961 125.914 113.0769 108.5145 109.535 108.7837 110.0536 106.6594 107.9174 112.8872 109.4951 110.2737 110.4762 105.799 112.4286 108.9672 109.8964 108.6655 110.0684 106.6314 100.3435 102.0368 94.1094 119.1729 116.5481 117.2504 79.4533 112.0883 112.4111 121.2201 117.1397 110.5686 120.974 119.0997 119.7616 109.259 109.0254 111.3774 109.7576 110.2235 107.1617 106.8201 111.7855 109.5481 111.396 110.6552 106.6701 106.2133 109.5612 112.0819 110.1316 112.386 106.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 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 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 20 20 21 21 16 16 16 23 23 23 15 15 15 25 25 25 26 26 26 17 17 17 27 27 27 28 28 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 4 5 6 4 5 6 7 7 16 18 19 16 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 17 20 21 17 20 21 17 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 22 23 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 18 29 30 18 29 30 18 29 12.0508 133.1222 -108.4108 -172.4868 -51.4155 67.0516 1.0398 -173.9436 160.8658 -76.0715 42.9213 -23.267 99.7956 -141.2116 -40.8011 79.9817 -163.9392 -163.4262 -42.6434 73.4357 79.3456 -159.8716 -43.7925 14.3024 136.4282 -105.9939 59.6823 -60.8465 -177.3496 -60.9476 178.5237 62.0206 -177.4671 62.0041 -54.499 -42.8098 77.8927 -165.6814 -166.5322 -45.8298 70.5962 76.8681 -162.4294 -46.0034 -177.6582 62.775 -62.4995 72.1801 -47.3868 -172.6612 -77.7179 162.7152 37.4408 -128.1102 111.9395 -6.105 -18.8843 -138.8347 103.1208 130.8063 10.8559 -107.1886 -83.924 100.7523 25.6136 -149.7101 166.1781 -9.1456 34.3964 -87.6937 154.2896 -150.3105 87.5994 -30.4174 -43.1929 75.7348 -166.2846 76.306 -164.7662 -46.7856 -165.8901 -46.9624 71.0182 37.8931 -80.6592 160.7933 160.2278 41.6755 -76.872 -81.285 160.1627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 699.3953295011 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 -0.0226948878 0.000000 1.494655 0.000000 1.262223 2.490216 0.000000 2.440783 1.546075 2.791452 0.000000 2.172910 1.103443 3.275576 2.187501 0.000000 2.145429 1.105407 3.133990 2.196838 1.766339 0.000000 2.454481 3.077659 1.491083 2.561698 3.963215 3.700583 0.000000 2.762163 2.569265 2.458077 1.533622 3.500676 2.994947 1.548573 0.000000 2.835548 2.166144 3.071854 1.103689 2.399840 3.071471 2.799598 2.158744 0.000000 3.388899 2.177996 3.842328 1.101843 2.608793 2.433003 3.513113 2.173689 1.769026 0.000000 3.264464 3.990402 2.171778 3.501127 4.954331 4.430599 1.102229 2.189949 3.842982 4.336907 0.000000 3.078139 3.663493 2.131124 2.960365 4.350796 4.474871 1.104255 2.194048 2.774121 3.914378 1.759845 0.000000 3.035309 2.812245 2.838500 2.161387 3.860455 2.822413 2.170568 1.104051 3.068566 2.510201 2.423205 3.076241 0.000000 3.816532 3.516816 3.409314 2.172156 4.332060 3.940284 2.187508 1.102475 2.505339 2.475579 2.600105 2.450514 1.769500 0.000000 1.960331 2.832943 2.831419 4.213920 2.952722 3.065960 4.272449 4.691162 4.546310 5.004555 4.908243 4.838142 4.780895 5.764564 0.000000 2.678183 3.946045 2.961475 5.074919 4.117838 4.373289 4.430656 5.288234 5.226170 6.021929 4.924018 4.812746 5.497091 6.303010 1.506424 0.000000 3.713513 4.701470 4.271375 6.045850 4.670094 4.924269 5.761800 6.442949 6.251668 6.872588 6.264294 6.201804 6.545571 7.499236 1.890849 1.451326 0.000000 2.729839 3.306718 3.549267 4.717976 3.634757 3.001175 4.844201 5.042016 5.342357 5.322717 5.280049 5.650961 4.785408 6.142160 1.534451 2.622471 2.572145 0.000000 2.312072 2.711957 3.384369 4.140854 2.411679 3.052024 4.722394 4.949170 4.329160 4.834328 5.522144 5.159855 5.162460 5.969660 1.093424 2.222001 2.321610 2.255345 0.000000 2.849866 4.275818 2.733323 5.239692 4.696602 4.632397 4.103154 5.130894 5.487272 6.221348 4.362836 4.568023 5.241716 6.122463 2.173890 1.100075 2.229709 2.846639 3.114824 0.000000 2.849316 4.077027 2.999241 5.021250 4.118695 4.740320 4.353485 5.304596 4.938653 6.022342 4.957033 4.483079 5.723965 6.228286 2.173232 1.094049 2.179885 3.555693 2.495520 1.803547 0.000000 4.503259 5.419208 5.043666 6.821784 5.525055 5.353493 6.493993 7.092612 7.223745 7.561720 6.832114 7.111310 6.967829 8.183905 2.689034 2.567098 1.498414 2.449503 3.303585 2.855685 3.526251 0.000000 4.337162 5.168477 4.980161 6.515924 4.909266 5.476109 6.451351 7.091638 6.585929 7.312080 7.058510 6.769297 7.298047 8.117360 2.559083 2.201194 1.093369 3.412478 2.532665 3.141504 2.486954 2.251043 0.000000 3.896152 4.747365 4.394470 6.077987 5.107959 4.476940 5.717794 6.176070 6.674702 6.750440 5.941664 6.513790 5.861889 7.266695 2.499771 2.813450 2.433001 1.531150 3.364975 2.744132 3.902993 1.531670 3.411797 0.000000 3.399399 3.558548 4.410391 5.052878 3.652782 3.074516 5.646562 5.614070 5.689868 5.482312 6.167998 6.439393 5.332262 6.690877 2.161461 3.433056 3.043716 1.102158 2.402971 3.853199 4.278835 2.819948 3.634375 2.167973 0.000000 2.512948 2.962796 3.201456 4.189200 3.580169 2.470610 4.273013 4.315503 4.977137 4.731383 4.610778 5.209227 3.887362 5.394403 2.189653 3.243116 3.542280 1.099860 2.918302 3.201588 4.102800 3.412250 4.428234 2.172189 1.771954 0.000000 5.304521 6.359983 5.649895 7.693148 6.522623 6.333481 7.069512 7.825203 8.069016 8.489162 7.289226 7.649653 7.697254 8.897778 3.605617 3.090654 2.167314 3.413404 4.285334 3.138498 3.974949 1.105596 2.807663 2.191781 3.876199 4.259846 0.000000 5.162635 5.853374 5.875567 7.340632 5.811084 5.688115 7.327408 7.774117 7.753837 7.979405 7.735953 7.956236 7.622964 8.873329 3.257050 3.433637 2.136635 2.877280 3.594611 3.890170 4.303655 1.102171 2.467223 2.179855 2.817867 3.903615 1.770941 0.000000 3.878811 4.949955 4.052985 6.100735 5.481563 4.772894 5.286661 5.936390 6.693037 6.859040 5.337396 6.085274 5.611131 6.988734 2.867451 2.789443 2.853008 2.164556 3.899404 2.291229 3.848900 2.172293 3.929686 1.100946 3.064667 2.424496 2.427519 3.069992 0.000000 4.764331 5.436196 5.291146 6.763210 5.812998 4.968832 6.520868 6.839796 7.461421 7.320880 6.671393 7.395049 6.378600 7.916113 3.465832 3.911363 3.395690 2.195539 4.228962 3.801782 4.998848 2.199766 4.274273 1.099892 2.456906 2.612375 2.675669 2.449927 1.763281 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;15;16;17;18;22;24;5;6;9;10;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8554,.0312,-.2964;-1.5875,-1.2363,-.599;-1.3041,1.1163,.1666;-3.0965,-.9068,-.5307;-1.3322,-1.648,-1.5905;-1.3225,-2.0175,.1368;-2.7195,1.3841,.5518;-3.4564,.0245,.6333;-3.3929,-.4232,-1.4775;-3.6749,-1.8419,-.4591;-2.8086,1.9248,1.5082;-3.191,2.0342,-.2062;-3.1855,-.4678,1.5837;-4.5466,.1862,.6613;1.0633,-.2367,-.5961;1.5194,1.1933,-.7233;2.7693,.4939,-.9579;1.471,-1.0445,.6432;.9205,-.789,-1.5289;1.3509,1.7651,.2013;1.064,1.7019,-1.5782;3.622,.034,.1851;3.1253,.3711,-1.9844;2.6694,-.3684,1.3149;1.7454,-2.0656,.3323;.6373,-1.1349,1.3549;4.3274,.8198,.5129;4.2329,-.8263,-.1333;2.33,.5255,1.8609;3.1513,-1.0226,2.0562; 2.2009485 0.4809732 0.4629345 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 -467.440240460117 -467.440240460 1 0.2997 4.616823978454e+02 -2.478289405912e+03 8.497941329927e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221072642 LenY= 3220999301 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. 0.2997 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=2254562089. 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= 2.51D+02 9.66D+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= 2.76D+01 8.27D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 1.41D+00 3.33D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 3.05D-02 2.06D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 2.82D-04 1.12D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 2.39D-06 1.01D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.09D-08 9.95D-06. 40 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.71D-10 8.41D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 1.19D-12 6.93D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 9.21D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 678 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.364 -11.075 118.426 -18.219 5.240 108.056 208.523 -14.028 145.765 -21.550 10.525 128.599 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 H H H H C C C C H H H C H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 -0.12499 0.04324 0.26197 -0.01397 -0.00229 -0.00168 0.01470 0.01431 0.00021 0.00064 0.00220 0.00080 -0.00036 0.00167 -0.05140 -0.00492 -0.08762 -0.00995 -0.00541 -0.00189 -0.00018 0.01495 0.00483 -0.00689 0.00052 0.00210 -0.00948 -0.00170 0.00012 0.00024 -70.25394 24.30525 147.25423 -7.85189 -5.11731 -3.75612 8.26435 8.04381 0.46544 1.43189 4.92581 1.77767 -0.80606 3.73310 -28.88948 -2.76757 -49.24908 -5.59334 -12.08961 -4.21661 -0.39118 8.40506 10.78632 -3.87037 1.16502 4.69709 -21.19003 -3.79115 0.26408 0.54531 -25.06835 8.67272 52.54397 -2.80175 -1.82598 -1.34028 2.94892 2.87023 0.16608 0.51094 1.75765 0.63432 -0.28762 1.33206 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