Gaussian 16 GINC-N7364 ZW519 J-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 48 48 262 (5D, 7F) def2SVP 81 81 81 C1[X(C12H16O)] C1[X(C12H16O)] C1[X(C12H16O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 160.1278 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0519,-.1544,.0878;1.607,-.4196,1.4683;2.4717,-.9458,.3766;3.5832,-.1011,-.1994;2.9898,1.3167,-.3634;1.4882,1.1053,-.6458;1.4035,-1.5086,-.4884;1.0384,-1.1445,2.0672;1.9713,.4335,2.0512;4.4798,-.1033,.4393;3.8825,-.5169,-1.1742;3.4943,1.904,-1.1458;3.1147,1.8809,.5745;.8763,1.9642,-.3351;1.302,.9631,-1.7223;1.6005,-1.5693,-1.5651;.8078,-2.3505,-.0997;-1.0855,-.0226,.1956;-1.6607,1.1567,.5118;-1.733,-1.0429,-.4065;-3.0054,1.3168,-.1624;-1.3645,1.7836,1.3593;-1.3069,-1.8084,-1.058;-3.7828,.0161,.1167;-2.903,1.4595,-1.2519;-3.5852,2.1658,.2299;-4.0117,-.0432,1.1951;-4.7336,-.0127,-.4375;-3.0787,-1.1632,-.259; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630261.1.houk_pod_xgold.q/Gau-12107.inp" -scrdir="/work/9630261.1.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 J-TS-cyclohexadiene-O-1-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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 24 24 24 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 29 24 25 26 27 28 29 1.5114 1.6509 1.5216 1.5131 2.1442 1.4888 1.0988 1.0955 1.5102 1.4852 1.5457 1.1009 1.1012 1.5425 1.1008 1.1016 1.0994 1.1016 1.0962 1.1021 1.3497 1.35 1.5128 1.0949 1.0918 1.3591 1.5408 1.1035 1.1004 1.104 1.1009 1.424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 24 24 25 21 21 21 27 27 28 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 29 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 29 29 24 25 26 25 26 26 27 28 29 28 29 29 24 118.7057 96.0519 109.3267 103.5702 151.3937 119.3881 105.0222 107.8065 115.056 118.1316 117.8363 118.1825 113.3182 107.3423 120.6252 98.2395 121.2744 105.7221 112.1516 109.056 112.088 110.9057 106.9406 105.5113 112.8837 109.6305 112.9057 109.6617 106.2517 107.7163 110.5455 108.4069 112.5181 111.1703 106.4356 117.7308 115.0735 117.631 118.2173 113.6484 119.357 114.157 124.0858 111.522 124.4939 121.6537 127.5023 119.5624 112.9011 106.1658 111.7871 113.0255 109.5598 108.7138 107.5295 109.0819 111.5063 113.6939 108.1377 108.4041 105.8177 116.4174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 23 19 19 19 25 25 25 26 26 26 21 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 21 21 21 21 21 21 21 21 21 24 24 24 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 29 29 24 24 24 24 24 24 24 24 24 29 29 29 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 29 23 29 24 25 26 24 25 26 24 24 27 28 29 27 28 29 27 28 29 20 20 20 161.5829 23.3859 -70.0515 151.7515 41.2371 -96.9599 -0.0304 178.1529 39.262 -84.0419 159.6515 -19.1154 -142.4193 101.2741 -77.2489 159.4471 43.1405 161.7851 38.4812 -77.8254 -151.3395 70.3914 -23.4568 -161.7259 96.1032 -42.1659 85.3665 -111.4959 138.7967 -58.0657 -43.0318 120.1058 -171.3368 -8.1992 -161.0788 64.87 -18.8213 -152.8725 18.9171 141.3546 -100.386 -42.8322 79.6053 -162.1353 80.8392 -156.7233 -38.4639 152.4945 -64.8776 18.8486 161.4765 -30.9133 -154.6637 87.1032 -153.3914 82.8581 -35.3749 87.1607 -36.5897 -154.8228 31.5955 153.6869 -87.0373 155.3321 -82.5765 36.6993 -86.4001 35.6913 154.9672 148.3687 -48.8033 -12.9941 149.8339 -10.6932 171.5934 151.5325 -26.1809 49.326 -70.0971 168.4148 -114.0638 126.5132 5.0251 21.2858 -156.7451 67.4752 -173.1607 -53.6316 -171.6546 -52.2904 67.2387 -54.4068 64.9574 -175.5135 19.555 -101.93 142.2681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 275 A 262 A 437 275 792.5348804009 29 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 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05724 0.00135 0.00237 0.00314 0.00420 0.00570 0.00640 0.00797 0.01330 0.01582 0.01857 0.01919 0.02282 0.02456 0.02682 0.02844 0.03179 0.03359 0.03432 0.03585 0.03908 0.03959 0.04032 0.04121 0.04342 0.04640 0.04815 0.05013 0.05212 0.05562 0.05797 0.06144 0.06297 0.06314 0.06421 0.06881 0.07063 0.08170 0.08264 0.09330 0.09423 0.09898 0.10396 0.10873 0.11168 0.11868 0.14142 0.14806 0.15150 0.18485 0.20532 0.21822 0.22573 0.23411 0.24179 0.24914 0.26120 0.28236 0.28571 0.28725 0.30533 0.31993 0.33539 0.33555 0.33641 0.33721 0.33906 0.34010 0.34205 0.34373 0.34383 0.34414 0.34640 0.34834 0.35457 0.35652 0.35707 0.36592 0.39995 0.50024 0.51667 3.681083216e-15 0.00000000e+00 Linear search 1 2 0.00000177 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.85618 3.11979 2.87540 2.85931 4.05194 2.81346 2.07646 2.07021 2.85387 2.80657 2.92094 2.08043 2.08096 2.91489 2.08016 2.08172 2.07759 2.08180 2.07160 2.08269 2.55063 2.55120 2.85878 2.06915 2.06316 2.56825 2.91170 2.08540 2.07938 2.08632 2.08032 2.69105 2.07181 1.67642 1.90811 1.80764 2.64231 2.08372 1.83299 1.88156 2.00811 2.06178 2.05663 2.06267 1.97778 1.87347 2.10531 1.71460 2.11664 1.84520 1.95742 1.90338 1.95631 1.93567 1.86647 1.84152 1.97020 1.91341 1.97058 1.91396 1.85444 1.88000 1.92939 1.89206 1.96381 1.94029 1.85765 2.05479 2.00842 2.05305 2.06327 1.98354 2.08317 1.99244 2.16570 1.94643 2.17283 2.12326 2.22534 2.08675 1.97050 1.85294 1.95105 1.97267 1.91218 1.89742 1.87675 1.90384 1.94615 1.98433 1.88736 1.89201 1.84687 2.03187 2.82015 0.40816 -1.22262 2.64857 0.71971 -1.69229 -0.00053 3.10932 0.68525 -1.46681 2.78644 -0.33363 -2.48569 1.76756 -1.34826 2.78287 0.75293 2.82369 0.67163 -1.35830 -2.64138 1.22854 -0.40940 -2.82266 1.67731 -0.73595 1.49001 -1.94582 2.42257 -1.01327 -0.75097 2.09639 -2.99031 -0.14295 -2.81136 1.13219 -0.32850 -2.66813 0.33017 2.46711 -1.75206 -0.74755 1.38939 -2.82978 1.41091 -2.73533 -0.67132 2.66153 -1.13234 0.32897 2.81829 -0.53955 -2.69940 1.52022 -2.67720 1.44613 -0.61743 1.52123 -0.63863 -2.70218 0.55145 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1.67642 1.90811 1.80764 2.64231 2.08372 1.83299 1.88156 2.00811 2.06178 2.05663 2.06267 1.97778 1.87347 2.10531 1.71460 2.11664 1.84520 1.95742 1.90338 1.95631 1.93567 1.86647 1.84152 1.97020 1.91341 1.97058 1.91396 1.85444 1.88000 1.92939 1.89206 1.96381 1.94029 1.85765 2.05479 2.00842 2.05305 2.06327 1.98354 2.08317 1.99244 2.16570 1.94643 2.17283 2.12326 2.22534 2.08675 1.97050 1.85294 1.95105 1.97267 1.91218 1.89742 1.87675 1.90384 1.94615 1.98433 1.88736 1.89201 1.84687 2.03187 2.82015 0.40816 -1.22262 2.64857 0.71971 -1.69229 -0.00053 3.10932 0.68525 -1.46681 2.78644 -0.33363 -2.48569 1.76756 -1.34826 2.78287 0.75293 2.82369 0.67163 -1.35830 -2.64138 1.22854 -0.40940 -2.82266 1.67731 -0.73595 1.49001 -1.94582 2.42257 -1.01327 -0.75097 2.09638 -2.99031 -0.14296 -2.81136 1.13219 -0.32850 -2.66813 0.33017 2.46711 -1.75206 -0.74755 1.38939 -2.82978 1.41091 -2.73533 -0.67132 2.66153 -1.13234 0.32897 2.81829 -0.53955 -2.69940 1.52022 -2.67720 1.44613 -0.61743 1.52123 -0.63863 -2.70218 0.55145 2.68236 -1.51907 2.71107 -1.44122 0.64054 -1.50795 0.62295 2.70470 2.58959 -0.85172 -0.22680 2.61507 -0.18671 2.99478 2.64473 -0.45696 0.86092 -1.22341 2.93941 -1.99077 2.20810 0.08773 0.37155 -2.73568 1.17767 -3.02221 -0.93604 -2.99593 -0.91264 1.17354 -0.94957 1.13373 -3.06328 0.34127 -1.77905 2.48301 |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 -7.005475e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 24 24 24 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 29 24 25 26 27 28 29 1.5114 1.6509 1.5216 1.5131 2.1442 1.4888 1.0988 1.0955 1.5102 1.4852 1.5457 1.1009 1.1012 1.5425 1.1008 1.1016 1.0994 1.1016 1.0962 1.1021 1.3497 1.35 1.5128 1.0949 1.0918 1.3591 1.5408 1.1035 1.1004 1.104 1.1009 1.424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 24 24 25 21 21 21 27 27 28 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 29 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 29 29 24 25 26 25 26 26 27 28 29 28 29 29 24 118.7059 96.0521 109.3267 103.5703 151.3931 119.3883 105.0226 107.8053 115.056 118.1315 117.8364 118.1824 113.3182 107.3421 120.6253 98.2391 121.2744 105.7221 112.1517 109.0559 112.0881 110.9056 106.9406 105.5113 112.8839 109.6304 112.9057 109.6616 106.2517 107.7161 110.5459 108.4068 112.5181 111.1703 106.4355 117.7309 115.074 117.6312 118.2167 113.6484 119.3568 114.1586 124.0855 111.5221 124.4939 121.6536 127.5026 119.5621 112.9011 106.1656 111.7869 113.0256 109.5597 108.7139 107.5296 109.082 111.5061 113.6939 108.1377 108.4041 105.8177 116.4174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 23 19 19 19 25 25 25 26 26 26 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 21 21 21 21 21 21 21 21 21 24 24 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 29 29 24 24 24 24 24 24 24 24 24 29 29 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 29 23 29 24 25 26 24 25 26 24 24 27 28 29 27 28 29 27 28 29 20 20 161.5828 23.3857 -70.0511 151.7518 41.2362 -96.9609 -0.0305 178.1512 39.262 -84.0419 159.6513 -19.1156 -142.4196 101.2737 -77.2495 159.4465 43.1397 161.7857 38.4817 -77.825 -151.3401 70.3901 -23.4568 -161.7267 96.1029 -42.167 85.3715 -111.4871 138.8028 -58.0558 -43.0274 120.114 -171.3321 -8.1907 -161.0791 64.8699 -18.8216 -152.8726 18.9175 141.3552 -100.3854 -42.8317 79.606 -162.1346 80.8394 -156.7229 -38.4636 152.4946 -64.8782 18.8488 161.476 -30.9139 -154.6645 87.1024 -153.3922 82.8572 -35.3759 87.16 -36.5906 -154.8238 31.5959 153.6877 -87.0365 155.3327 -82.5755 36.7003 -86.3994 35.6923 154.9681 148.3726 -48.7999 -12.9947 149.8327 -10.6979 171.5884 151.5319 -26.1819 49.3268 -70.096 168.4158 -114.0624 126.5148 5.0265 21.288 -156.7432 67.4756 -173.1602 -53.6312 -171.6544 -52.2902 67.2388 -54.4064 64.9577 -175.5133 19.5532 -101.9319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0214650896 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 0 160.1278 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7.722079 7.300639 5.912465 5.857221 5.241818 6.062639 8.525334 8.255774 8.100183 7.407604 5.501289 6.144914 6.437827 5.498079 3.092310 2.726581 2.959295 2.169149 3.220462 3.938122 1.104032 3.078176 2.448063 0.000000 5.811012 6.633246 7.310876 8.320642 7.837342 6.324899 6.316990 6.392894 7.165699 9.255500 8.662279 8.477965 8.136690 5.948980 6.247564 6.619317 6.023793 3.702579 3.422168 3.172628 2.197642 4.219607 3.918099 1.100861 2.486216 2.551406 1.785353 0.000000 4.266101 5.048870 5.590803 6.746242 6.556496 5.113969 4.501339 4.728651 5.778173 7.664324 7.050838 7.307567 6.951200 5.042754 5.084681 4.875039 4.066868 2.340958 2.826115 1.359060 2.483030 3.773642 2.047884 1.424045 2.809870 3.402638 2.059011 2.023469 0.000000 C12H16O 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0519,-.1544,.0877;1.607,-.4196,1.4683;2.4717,-.9459,.3765;3.5832,-.1012,-.1994;2.9898,1.3167,-.3633;1.4882,1.1053,-.6458;1.4035,-1.5086,-.4884;1.0384,-1.1445,2.0671;1.9713,.4334,2.0512;4.4798,-.1034,.4393;3.8826,-.5169,-1.1742;3.4944,1.9041,-1.1457;3.1147,1.8808,.5746;.8764,1.9643,-.3351;1.302,.9632,-1.7222;1.6005,-1.5693,-1.5651;.8078,-2.3504,-.0998;-1.0855,-.0226,.1955;-1.6607,1.1568,.5117;-1.733,-1.0429,-.4065;-3.0055,1.3168,-.1625;-1.3645,1.7837,1.3591;-1.307,-1.8084,-1.0579;-3.7828,.0161,.1168;-2.9031,1.4594,-1.252;-3.5853,2.1658,.2298;-4.0117,-.0431,1.1952;-4.7336,-.0127,-.4374;-3.0787,-1.1633,-.2588; 2.0131547 0.4416025 0.4014675 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 0.2620 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449818. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.53D+02 8.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 3.10D+01 6.14D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 1.04D+00 1.98D-01. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 2.41D-02 3.27D-02. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 3.01D-04 1.84D-03. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 3.26D-06 1.87D-04. 87 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 3.30D-08 1.67D-05. 44 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 2.63D-10 1.20D-06. 7 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 2.06D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 1.73D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 663 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.94 Bohr**3. 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-0.0037 -3.0E-4 0.0041 -0.502 -0.044 0.546 -0.179 -0.016 0.195 -0.167 -0.015 0.182 6 C 13 -0.6815 0.7295 0.0587 0.4401 0.3444 0.8293 0.5847 0.591 -0.5558 -0.0298 0.0123 0.0175 -3.996 1.644 2.352 -1.426 0.587 0.839 -1.333 0.548 0.785 7 C 13 0.7467 0.1852 -0.6389 0.6642 -0.2599 0.7009 0.0362 0.9477 0.317 -0.004 3.0E-4 0.0037 -2.139 0.149 1.99 -0.763 0.053 0.71 -0.714 0.05 0.664 8 H 1 0.116 0.6654 0.7374 0.973 -0.2254 0.0503 0.1997 0.7117 -0.6735 -0.0042 0.0013 0.0029 -2.251 0.697 1.553 -0.803 0.249 0.554 -0.751 0.233 0.518 9 H 1 0.8485 0.525 -0.0664 0.1164 -0.0627 0.9912 -0.5162 0.8488 0.1143 -0.0044 0.0021 0.0023 -2.373 1.134 1.239 -0.847 0.405 0.442 -0.792 0.378 0.413 10 H 1 -0.5969 -0.3217 0.7349 0.7741 -0.4715 0.4224 0.2106 0.8211 0.5305 -0.0045 0.0019 0.0025 -2.386 1.031 1.356 -0.852 0.368 0.484 -0.796 0.344 0.452 11 H 1 0.2306 0.8235 -0.5184 -0.4267 0.5644 0.7067 0.8745 0.0583 0.4815 -0.0022 7.0E-4 0.0015 -1.189 0.372 0.818 -0.424 0.133 0.292 -0.397 0.124 0.273 12 H 1 0.1229 0.978 0.1687 -0.1423 -0.1509 0.9783 0.9822 -0.1442 0.1207 -0.0026 7.0E-4 0.0019 -1.369 0.349 1.021 -0.489 0.124 0.364 -0.457 0.116 0.341 13 H 1 -8.0E-4 0.9445 -0.3285 0.2658 0.3169 0.9105 0.964 -0.0866 -0.2514 -0.0034 -6.0E-4 0.004 -1.801 -0.306 2.108 -0.643 -0.109 0.752 -0.601 -0.102 0.703 14 H 1 0.1933 -0.668 0.7186 0.7619 0.5637 0.319 0.6182 -0.4859 -0.6179 -0.0018 5.0E-4 0.0013 -0.964 0.264 0.7 -0.344 0.094 0.25 -0.321 0.088 0.233 15 H 1 0.085 0.2653 0.9604 0.8168 -0.5706 0.0854 0.5706 0.7772 -0.2652 -0.0045 0.0015 0.0029 -2.38 0.826 1.554 -0.849 0.295 0.555 -0.794 0.276 0.518 16 H 1 0.6428 0.7608 0.0892 -0.5879 0.4153 0.6942 0.4911 -0.4986 0.7143 -0.004 5.0E-4 0.0035 -2.135 0.26 1.875 -0.762 0.093 0.669 -0.712 0.087 0.625 17 H 1 0.9784 -0.1301 0.1607 -0.199 -0.3822 0.9024 0.056 0.9149 0.3998 -0.2619 0.0284 0.2335 -35.145 3.806 31.339 -12.541 1.358 11.182 -11.723 1.27 10.453 18 C 13 -0.5166 0.843 0.1499 0.647 0.2697 0.7132 -0.5608 -0.4654 0.6848 -0.1958 -0.1571 0.3529 -26.272 -21.081 47.353 -9.374 -7.522 16.897 -8.763 -7.032 15.795 19 C 13 0.3866 0.8136 0.4342 0.9033 -0.2392 -0.3561 0.1859 -0.5299 0.8274 -0.1656 -0.1402 0.3058 -22.225 -18.811 41.036 -7.931 -6.712 14.643 -7.414 -6.275 13.688 20 C 13 0.8923 -0.1016 0.4399 -0.0426 0.951 0.3062 -0.4494 -0.292 0.8442 -0.0189 0.0091 0.0098 -2.54 1.225 1.316 -0.906 0.437 0.47 -0.847 0.408 0.439 21 C 13 0.7253 -0.682 0.0945 0.5938 0.5502 -0.5871 0.3484 0.4819 0.804 -0.0239 0.0023 0.0216 -12.775 1.238 11.537 -4.559 0.442 4.117 -4.261 0.413 3.848 22 H 1 0.8749 0.4411 0.1999 0.1068 -0.5784 0.8087 -0.4724 0.6862 0.5532 -0.0203 0.0016 0.0187 -10.834 0.853 9.981 -3.866 0.304 3.561 -3.614 0.285 3.329 23 H 1 0.4552 -0.4282 0.7806 0.6483 -0.4415 -0.6203 0.6103 0.7885 0.0766 -0.0115 -0.0029 0.0144 -1.544 -0.386 1.931 -0.551 -0.138 0.689 -0.515 -0.129 0.644 24 C 13 -0.6655 0.0668 0.7434 -0.2019 0.9428 -0.2654 0.7186 0.3267 0.6139 -0.0029 7.0E-4 0.0022 -1.563 0.391 1.172 -0.558 0.139 0.418 -0.521 0.13 0.391 25 H 1 -0.0174 0.6135 0.7895 0.4113 0.7241 -0.5537 0.9113 -0.3151 0.2649 -0.0028 -1.0E-4 0.003 -1.52 -0.061 1.581 -0.542 -0.022 0.564 -0.507 -0.02 0.527 26 H 1 0.7957 -0.3697 0.4798 0.1562 0.8906 0.4271 -0.5852 -0.2649 0.7664 -0.0026 -5.0E-4 0.0031 -1.378 -0.266 1.644 -0.492 -0.095 0.587 -0.46 -0.089 0.548 27 H 1 -0.2031 0.2595 0.9441 0.3723 0.9123 -0.1706 0.9056 -0.3169 0.2819 -0.0013 -0.0012 0.0025 -0.709 -0.644 1.353 -0.253 -0.23 0.483 -0.236 -0.215 0.451 28 H 1 4.77731119e-01 6.00234887e-01 -1.74628469e-01 2.25371293e+02 -1.74382768e+01 1.24038174e+02 5.69145694e+00 6.48386512e+00 1.03412639e+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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 -0.000004856 0.000001583 0.000000268 -0.000000424 -0.000000597 0.000000649 0.000004206 -0.000001963 0.000001597 0.000000000 -0.000000537 0.000000183 -0.000000051 -0.000001215 -0.000000132 0.000000755 0.000000900 0.000000425 -0.000002713 -0.000000614 -0.000001516 -0.000000256 -0.000000241 -0.000000156 0.000000117 -0.000000504 0.000000015 -0.000000168 -0.000001050 -0.000000182 -0.000000242 -0.000000645 -0.000000129 0.000000433 -0.000000425 0.000000037 0.000000326 -0.000000731 0.000000331 0.000000834 -0.000000224 0.000000023 0.000000102 -0.000000248 -0.000000161 -0.000000666 -0.000000228 -0.000000325 0.000000273 -0.000000380 -0.000000198 0.000005801 -0.000001080 -0.000001179 -0.000001747 0.000001426 0.000000089 -0.000001774 0.000000346 -0.000000676 -0.000000465 0.000000814 0.000001216 0.000000376 0.000000219 0.000000148 -0.000000682 0.000000568 0.000000207 -0.000000167 0.000001393 0.000000185 0.000000455 0.000000739 -0.000000372 0.000000538 0.000000518 0.000000005 0.000000027 0.000000774 -0.000000202 -0.000000041 0.000001131 -0.000000208 0.000000008 0.000000272 0.000000060 0.000005801 0.000001191 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -541.149618588975 -541.230155411072 -0.080536822097 -541.327571077664 -0.097415666592 -541.347111253066 -0.019540175402 -541.350104395858 -0.002993142792 -541.352079085909 -0.001974690051 -541.352774737593 -0.000695651685 -541.353140390584 -0.000365652990 -541.353412652511 -0.000272261927 -541.353604200338 -0.000191547827 -541.353721022951 -0.000116822613 -541.353756924550 -0.000035901600 -541.353775392098 -0.000018467548 -541.353781633573 -0.000006241475 -541.353782421283 -0.000000787710 -541.353782485571 -0.000000064289 -541.353782494801 -0.000000009230 -541.353782496071 -0.000000001271 -541.353782496346 -0.000000000274 -541.353782496456 -0.000000000110 -541.353782496500 -0.000000000045 -541.353782496525 -0.000000000025 -541.353782496532 -0.000000000007 -541.353782496531 0.000000000001 -541.353782497 24 0.2620 5.352779637312e+02 -2.839405118045e+03 9.702618081855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067094 LenY= 3220991028 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. 0.2620 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449818. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.53D+02 8.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 3.10D+01 6.14D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 1.04D+00 1.98D-01. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 2.41D-02 3.27D-02. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 3.01D-04 1.84D-03. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 3.26D-06 1.87D-04. 87 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 3.30D-08 1.67D-05. 44 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 2.63D-10 1.20D-06. 7 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 2.06D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 1.73D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 663 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.372 -17.438 124.039 5.691 6.483 103.411 208.901 -19.958 151.645 9.280 12.434 126.706 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 C C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.03051 0.00022 -0.05618 0.00920 -0.01228 -0.00246 0.00158 -0.00200 0.00020 -0.00299 -0.00031 0.00004 0.00013 0.00064 0.00016 0.00021 -0.00269 -0.25981 0.06815 0.04168 -0.02812 -0.00621 -0.00509 0.02475 0.00398 -0.00051 0.00115 0.00280 0.01393 -17.14774 0.12393 -31.57831 5.17220 -6.90477 -1.38354 0.88963 -4.48057 0.44456 -6.68292 -0.68924 0.08038 0.29098 1.42101 0.35256 0.47107 -6.00191 -146.03637 38.30844 23.42563 -15.80472 -13.87793 -11.37040 13.91213 8.89793 -1.13371 2.57438 6.25375 -4.22339 -6.11874 0.04422 -11.26793 1.84557 -2.46380 -0.49368 0.31744 -1.59878 0.15863 -2.38463 -0.24594 0.02868 0.10383 0.50705 0.12580 0.16809 -2.14163 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0.003555 0.088831 0.001239 0.006213 -0.001159 0.013735 -0.001124 -0.000970 0.002098 -0.001356 0.000104 0.000580 -0.000591 -0.000381 -0.003898 0.001996 0.053658 0.081198 0.160368 0.004182 0.014560 0.005958 -0.008035 -0.000740 -0.001602 0.001125 -0.001017 0.229482 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 -0.029630 0.014651 0.177927 -0.001561 0.006350 -0.000975 0.022718 -0.000474 -0.000198 -0.003014 -0.001124 -0.000513 -0.000565 -0.000376 0.000051 0.000470 -0.002936 0.047436 0.149904 -0.051940 0.002632 0.016229 -0.013997 0.009989 0.000507 -0.000855 0.001167 -0.001067 -0.057703 0.003671 -0.015276 -0.081920 0.000730 0.001506 -0.000202 -0.000034 0.002086 -0.000689 0.000359 0.002877 0.000702 0.000083 -0.001096 -0.000632 -0.000697 0.000804 -0.041033 -0.192815 0.064342 -0.011269 0.003607 -0.008298 -0.002259 0.002457 0.000780 -0.002401 0.000979 0.049514 0.006735 0.006391 0.111121 0.001639 0.002159 0.003568 -0.003533 0.001544 -0.003479 0.000248 0.001780 0.001272 -0.000553 0.000967 0.001350 -0.001812 -0.001382 0.081100 -0.167393 -0.204499 0.001086 0.009169 0.004562 0.003925 0.000112 -0.001581 -0.000357 -0.000364 -0.123065 0.1731 0.824 -0.5395 0.0929 0.5316 0.8419 0.9805 -0.1958 0.0155 -0.0582 -0.0421 0.1003 -7.809 -5.645 13.453 -2.786 -2.014 4.8 -2.605 -1.883 4.488 1 C 13 0.8004 -0.3875 0.4574 -0.3102 0.3851 0.8692 0.5129 0.8376 -0.1881 -0.0286 0.0118 0.0168 -3.837 1.589 2.248 -1.369 0.567 0.802 -1.28 0.53 0.75 2 C 13 -0.5564 0.7541 -0.3489 -0.2331 0.2614 0.9367 0.7976 0.6025 0.0303 -0.282 0.1402 0.1418 -37.845 18.816 19.028 -13.504 6.714 6.79 -12.624 6.276 6.347 3 C 13 0.6471 0.6614 -0.3792 0.7575 -0.5017 0.4176 -0.0859 0.5575 0.8257 -0.0029 6.0E-4 0.0023 -0.384 0.08 0.305 -0.137 0.029 0.109 -0.128 0.027 0.102 4 C 13 -0.2151 0.9738 -0.0735 -0.3181 0.0013 0.9481 0.9233 0.2273 0.3095 -0.018 0.0057 0.0123 -2.416 0.766 1.65 -0.862 0.273 0.589 -0.806 0.256 0.55 5 C 13 -0.115 -0.5862 0.802 0.9706 0.1054 0.2162 -0.2113 0.8033 0.5569 -0.0037 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -541.3537825 0.26195 0. 0.025281 2.429E-9 3.824E-7 0.2502867 0.2621343 -541.0916482 -541.090704 -541.1422075 C01 [X(C12H16O1)] 0.4776877 0.6002563 -0.1746416 -1.1194785 0.1804359 -0.1621067 0.6535241 -0.2179088 0.0450375 -0.3623288 0.077551 -0.0880832 0.4955619 -0.0747775 0.0277486 -0.2723899 0.1241196 -0.0675555 0.3275467 -0.085659 0.1672548 -0.9793546 0.382739 -0.0777914 0.5026524 -0.2652473 0.0772032 -0.1083205 0.1138619 0.0290386 0.3568124 -0.0533491 0.0256531 -0.0423012 0.0302112 0.0030518 -0.1246158 0.0268642 0.071587 -0.0729887 0.0161561 -0.0259443 -0.0200336 0.0790562 -0.0106834 0.1007502 0.0129214 0.1192215 0.0645318 -0.0583716 0.0215649 -0.0232336 0.0905678 -0.0345272 -0.0187075 -0.0615033 0.0773185 0.5758918 -0.0578285 0.0248842 -0.3585034 0.2979946 0.0034141 0.0087787 0.0248698 0.072312 -0.0193708 -0.0512703 0.0962756 -0.0139766 -0.0332419 0.0918047 -0.0786442 0.0511786 -0.0422503 0.0993763 -0.0533452 -0.0239682 -0.093466 -0.0041859 -0.0931373 -0.020546 -0.0311653 0.0169893 -0.176642 0.0142659 -0.060332 -0.0629379 0.056505 0.0002982 -0.0717187 0.005738 0.0167897 0.00793 0.0137882 0.0138902 0.0022234 -0.0037176 -0.0441353 0.1158731 -0.0640616 -0.0835759 -0.004816 -0.0742437 0.0556744 -0.1379504 -0.0212118 0.0653417 0.1042564 0.1067152 -0.0232381 0.0223496 0.0140022 -0.0098415 -0.0100224 -0.0122871 -0.0542116 -0.0599221 -0.0990957 -0.0791507 -0.0209992 0.1024222 -0.0117136 0.032298 -0.0355343 -0.0045709 0.0364355 -0.0401275 0.0482795 0.0122839 -0.0302587 -0.0209339 -0.0235539 0.0370292 -0.0354568 -0.02381 0.0127591 -0.106714 0.1062565 -0.0279205 0.0338099 -0.0402992 0.0643385 0.0191617 0.0601588 -0.0481775 -0.0741776 -0.0779729 -0.1266605 0.0111857 0.0602689 -0.1039642 0.0092705 0.0704043 0.0447674 0.0065612 0.2827858 0.000345 0.0250497 -0.4768205 0.0820224 0.0441094 -0.3259783 -0.2736986 -0.3123857 0.1740913 -0.1687108 0.1609904 0.4741903 -0.3061526 0.1092874 0.2178748 0.3118384 0.0908796 1.7596886 0.1713017 0.0875679 0.0694105 0.1419008 0.147108 0.0656604 0.21734 0.0935694 0.2713333 -0.1315313 -0.047517 -0.1544139 0.0675432 -0.0344139 0.1416894 -0.064884 0.0763033 -0.0821848 0.0329164 -0.0655809 -0.0598764 0.0576777 -0.066445 -0.0017913 -0.1668397 -0.0199677 0.0039648 0.0541547 0.0421388 0.1077642 0.0358145 -0.0566156 -0.0394951 -0.0956497 0.0575363 0.4326647 0.0098573 -0.0030818 -0.4846399 0.3969842 0.0158513 -0.286371 0.0258826 0.3252559 -0.0300761 0.0184832 0.0314747 -0.0489776 0.0394157 -0.0014381 -0.0913737 0.0862192 -0.1120043 -0.0338421 0.1137334 0.027463 0.1061362 -0.0531193 -0.0296505 0.0587146 -0.0638455 0.0561302 0.0062628 -0.0066493 0.0033667 0.1193254 -0.0084722 0.024595 0.1201651 0.0217977 -0.134753 -0.2346137 0.0140563 -0.0599703 -0.02729 0.0719263 0.0000462 -0.1154631 -0.0012215 0.0142611 -1.8194461 -0.2237406 -0.1199562 0.2228933 -0.6080639 -0.1227395 0.3007781 -0.0443755 -0.2629875 225.3722616|-17.4369279|124.0390821|5.6912818|6.4830665|103.4112946 -0.000000062 -0.000000199 -0.000000026 -0.000000123 -0.000000462 -0.000000048 -0.000000250 -0.000000535 -0.000000106 -0.000000055 -0.000000733 -0.000000022 0.000000246 -0.000000588 0.000000115 0.000000206 -0.000000227 0.000000097 -0.000000362 -0.000000235 -0.000000162 -0.000000289 -0.000000389 -0.000000119 0.000000058 -0.000000595 0.000000028 -0.000000056 -0.000000993 -0.000000018 -0.000000146 -0.000000707 -0.000000059 0.000000387 -0.000000627 0.000000168 0.000000381 -0.000000702 0.000000166 0.000000399 -0.000000130 0.000000171 0.000000182 -0.000000089 0.000000081 -0.000000378 -0.000000169 -0.000000163 -0.000000548 -0.000000137 -0.000000235 -0.000000063 0.000000373 0.000000036 0.000000243 0.000000297 0.000000074 -0.000000280 0.000000406 -0.000000145 0.000000270 0.000000707 0.000000103 0.000000357 0.000000201 0.000000147 -0.000000433 0.000000420 -0.000000202 -0.000000043 0.000000868 -0.000000030 0.000000288 0.000000793 0.000000128 0.000000443 0.000000796 0.000000187 -0.000000045 0.000000804 -0.000000027 -0.000000033 0.000001115 -0.000000023 -0.000000291 0.000000739 -0.000000116 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0519,-.1544,.0877;1.607,-.4196,1.4683;2.4717,-.9458,.3765;3.5832,-.1011,-.1994;2.9898,1.3167,-.3633;1.4882,1.1053,-.6458;1.4035,-1.5085,-.4884;1.0384,-1.1445,2.0671;1.9713,.4334,2.0512;4.4798,-.1034,.4393;3.8826,-.5169,-1.1742;3.4944,1.9041,-1.1457;3.1147,1.8808,.5746;.8763,1.9643,-.3351;1.302,.9632,-1.7222;1.6005,-1.5693,-1.5651;.8078,-2.3504,-.0998;-1.0855,-.0226,.1955;-1.6607,1.1568,.5117;-1.733,-1.0429,-.4065;-3.0055,1.3168,-.1625;-1.3645,1.7837,1.3591;-1.307,-1.8084,-1.0579;-3.7828,.0161,.1168;-2.9031,1.4593,-1.252;-3.5853,2.1658,.2298;-4.0117,-.0431,1.1952;-4.7336,-.0127,-.4374;-3.0787,-1.1633,-.2588; Gaussian 16 GINC-N7364 ZW519 J-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 81 C1[X(C12H16O)] 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0519,-.1544,.0877;1.607,-.4196,1.4683;2.4717,-.9458,.3765;3.5832,-.1011,-.1994;2.9898,1.3167,-.3633;1.4882,1.1053,-.6458;1.4035,-1.5085,-.4884;1.0384,-1.1445,2.0671;1.9713,.4334,2.0512;4.4798,-.1034,.4393;3.8826,-.5169,-1.1742;3.4944,1.9041,-1.1457;3.1147,1.8808,.5746;.8763,1.9643,-.3351;1.302,.9632,-1.7222;1.6005,-1.5693,-1.5651;.8078,-2.3504,-.0998;-1.0855,-.0226,.1955;-1.6607,1.1568,.5117;-1.733,-1.0429,-.4065;-3.0055,1.3168,-.1625;-1.3645,1.7837,1.3591;-1.307,-1.8084,-1.0579;-3.7828,.0161,.1168;-2.9031,1.4593,-1.252;-3.5853,2.1658,.2298;-4.0117,-.0431,1.1952;-4.7336,-.0127,-.4374;-3.0787,-1.1633,-.2588; J-TS-cyclohexadiene-O-1-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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9630261.1.houk_pod_xgold.q/Gau-12108.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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 24 24 24 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 29 24 25 26 27 28 29 1.5114 1.6509 1.5216 1.5131 2.1442 1.4888 1.0988 1.0955 1.5102 1.4852 1.5457 1.1009 1.1012 1.5425 1.1008 1.1016 1.0994 1.1016 1.0962 1.1021 1.3497 1.35 1.5128 1.0949 1.0918 1.3591 1.5408 1.1035 1.1004 1.104 1.1009 1.424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 24 24 25 21 21 21 27 27 28 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 29 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 29 29 24 25 26 25 26 26 27 28 29 28 29 29 24 118.7059 96.0521 109.3267 103.5703 151.3931 119.3883 105.0226 107.8053 115.056 118.1315 117.8364 118.1824 113.3182 107.3421 120.6253 98.2391 121.2744 105.7221 112.1517 109.0559 112.0881 110.9056 106.9406 105.5113 112.8839 109.6304 112.9057 109.6616 106.2517 107.7161 110.5459 108.4068 112.5181 111.1703 106.4355 117.7309 115.074 117.6312 118.2167 113.6484 119.3568 114.1586 124.0855 111.5221 124.4939 121.6536 127.5026 119.5621 112.9011 106.1656 111.7869 113.0256 109.5597 108.7139 107.5296 109.082 111.5061 113.6939 108.1377 108.4041 105.8177 116.4174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 23 19 19 19 25 25 25 26 26 26 21 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 21 21 21 21 21 21 21 21 21 24 24 24 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 29 29 24 24 24 24 24 24 24 24 24 29 29 29 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 29 23 29 24 25 26 24 25 26 24 24 27 28 29 27 28 29 27 28 29 20 20 20 161.5828 23.3857 -70.0511 151.7518 41.2362 -96.9609 -0.0305 178.1512 39.262 -84.0419 159.6513 -19.1156 -142.4196 101.2737 -77.2495 159.4465 43.1397 161.7857 38.4817 -77.825 -151.3401 70.3901 -23.4568 -161.7267 96.1029 -42.167 85.3715 -111.4871 138.8028 -58.0558 -43.0274 120.114 -171.3321 -8.1907 -161.0791 64.8699 -18.8216 -152.8726 18.9175 141.3552 -100.3854 -42.8317 79.606 -162.1346 80.8394 -156.7229 -38.4636 152.4946 -64.8782 18.8488 161.476 -30.9139 -154.6645 87.1024 -153.3922 82.8572 -35.3759 87.16 -36.5906 -154.8238 31.5959 153.6877 -87.0365 155.3327 -82.5755 36.7003 -86.3994 35.6923 154.9681 148.3726 -48.7999 -12.9947 149.8327 -10.6979 171.5884 151.5319 -26.1819 49.3268 -70.096 168.4158 -114.0624 126.5148 5.0265 21.288 -156.7432 67.4756 -173.1602 -53.6312 -171.6544 -52.2902 67.2388 -54.4064 64.9577 -175.5133 19.5532 -101.9319 142.2662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05724 0.00135 0.00237 0.00314 0.00420 0.00570 0.00640 0.00797 0.01330 0.01582 0.01857 0.01919 0.02282 0.02456 0.02682 0.02844 0.03179 0.03359 0.03432 0.03585 0.03908 0.03959 0.04032 0.04121 0.04342 0.04640 0.04815 0.05013 0.05212 0.05562 0.05797 0.06144 0.06297 0.06314 0.06421 0.06881 0.07063 0.08170 0.08264 0.09330 0.09423 0.09898 0.10396 0.10873 0.11168 0.11868 0.14142 0.14806 0.15150 0.18485 0.20532 0.21822 0.22573 0.23411 0.24179 0.24914 0.26120 0.28236 0.28571 0.28725 0.30533 0.31993 0.33539 0.33555 0.33641 0.33721 0.33906 0.34010 0.34205 0.34373 0.34383 0.34414 0.34640 0.34834 0.35457 0.35652 0.35707 0.36592 0.39995 0.50024 0.51667 R5 R2 D71 D17 D2 1 0.78424 -0.27625 -0.11269 -0.09998 -0.09899 D3 D85 D16 D15 R21 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000210 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.85618 3.11979 2.87540 2.85931 4.05194 2.81346 2.07646 2.07021 2.85387 2.80657 2.92094 2.08043 2.08096 2.91489 2.08016 2.08172 2.07759 2.08180 2.07160 2.08269 2.55063 2.55120 2.85878 2.06915 2.06316 2.56825 2.91170 2.08540 2.07938 2.08632 2.08032 2.69105 2.07181 1.67642 1.90811 1.80764 2.64231 2.08372 1.83299 1.88156 2.00811 2.06178 2.05663 2.06267 1.97778 1.87347 2.10531 1.71460 2.11664 1.84520 1.95742 1.90338 1.95631 1.93567 1.86647 1.84152 1.97020 1.91341 1.97058 1.91396 1.85444 1.88000 1.92939 1.89206 1.96381 1.94029 1.85765 2.05479 2.00842 2.05305 2.06327 1.98354 2.08317 1.99244 2.16570 1.94643 2.17283 2.12326 2.22534 2.08675 1.97050 1.85294 1.95105 1.97267 1.91218 1.89742 1.87675 1.90384 1.94615 1.98433 1.88736 1.89201 1.84687 2.03187 2.82015 0.40816 -1.22262 2.64857 0.71971 -1.69229 -0.00053 3.10932 0.68525 -1.46681 2.78644 -0.33363 -2.48569 1.76756 -1.34826 2.78287 0.75293 2.82369 0.67163 -1.35830 -2.64138 1.22854 -0.40940 -2.82266 1.67731 -0.73595 1.49001 -1.94582 2.42257 -1.01327 -0.75097 2.09639 -2.99031 -0.14295 -2.81136 1.13219 -0.32850 -2.66813 0.33017 2.46711 -1.75206 -0.74755 1.38939 -2.82978 1.41091 -2.73533 -0.67132 2.66153 -1.13234 0.32897 2.81829 -0.53955 -2.69940 1.52022 -2.67720 1.44613 -0.61743 1.52123 -0.63863 -2.70218 0.55145 2.68236 -1.51907 2.71107 -1.44122 0.64054 -1.50795 0.62295 2.70470 2.58959 -0.85172 -0.22680 2.61507 -0.18671 2.99478 2.64473 -0.45696 0.86092 -1.22341 2.93941 -1.99076 2.20810 0.08773 0.37155 -2.73569 1.17767 -3.02222 -0.93604 -2.99593 -0.91264 1.17354 -0.94957 1.13373 -3.06328 0.34127 -1.77905 2.48301 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 2.85618 3.11979 2.87540 2.85931 4.05194 2.81346 2.07646 2.07021 2.85387 2.80657 2.92094 2.08043 2.08096 2.91489 2.08016 2.08172 2.07759 2.08180 2.07160 2.08269 2.55063 2.55120 2.85878 2.06915 2.06316 2.56825 2.91170 2.08540 2.07938 2.08632 2.08032 2.69105 2.07181 1.67642 1.90811 1.80764 2.64231 2.08372 1.83299 1.88156 2.00811 2.06178 2.05663 2.06267 1.97778 1.87347 2.10531 1.71460 2.11664 1.84520 1.95742 1.90338 1.95631 1.93567 1.86647 1.84152 1.97020 1.91341 1.97058 1.91396 1.85444 1.88000 1.92939 1.89206 1.96381 1.94029 1.85765 2.05479 2.00842 2.05305 2.06327 1.98354 2.08317 1.99244 2.16570 1.94643 2.17283 2.12326 2.22534 2.08675 1.97050 1.85294 1.95105 1.97267 1.91218 1.89742 1.87675 1.90384 1.94615 1.98433 1.88736 1.89201 1.84687 2.03187 2.82015 0.40816 -1.22262 2.64857 0.71971 -1.69229 -0.00053 3.10932 0.68525 -1.46681 2.78644 -0.33363 -2.48569 1.76756 -1.34826 2.78287 0.75293 2.82369 0.67163 -1.35830 -2.64138 1.22854 -0.40940 -2.82266 1.67731 -0.73595 1.49001 -1.94582 2.42257 -1.01327 -0.75097 2.09638 -2.99031 -0.14296 -2.81136 1.13219 -0.32850 -2.66813 0.33017 2.46711 -1.75206 -0.74755 1.38939 -2.82978 1.41091 -2.73533 -0.67132 2.66153 -1.13234 0.32897 2.81829 -0.53955 -2.69940 1.52022 -2.67720 1.44613 -0.61743 1.52123 -0.63863 -2.70218 0.55145 2.68236 -1.51907 2.71107 -1.44122 0.64054 -1.50795 0.62295 2.70470 2.58959 -0.85172 -0.22680 2.61507 -0.18671 2.99478 2.64473 -0.45696 0.86092 -1.22341 2.93941 -1.99077 2.20810 0.08773 0.37155 -2.73568 1.17767 -3.02221 -0.93604 -2.99593 -0.91264 1.17354 -0.94957 1.13373 -3.06328 0.34127 -1.77905 2.48301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000010 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.870164e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 24 24 24 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 22 23 29 24 25 26 27 28 29 1.5114 1.6509 1.5216 1.5131 2.1442 1.4888 1.0988 1.0955 1.5102 1.4852 1.5457 1.1009 1.1012 1.5425 1.1008 1.1016 1.0994 1.1016 1.0962 1.1021 1.3497 1.35 1.5128 1.0949 1.0918 1.3591 1.5408 1.1035 1.1004 1.104 1.1009 1.424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 19 18 18 21 18 18 23 19 19 19 24 24 25 21 21 21 27 27 28 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 29 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 29 29 24 25 26 25 26 26 27 28 29 28 29 29 24 118.7059 96.0521 109.3267 103.5703 151.3931 119.3883 105.0226 107.8053 115.056 118.1315 117.8364 118.1824 113.3182 107.3421 120.6253 98.2391 121.2744 105.7221 112.1517 109.0559 112.0881 110.9056 106.9406 105.5113 112.8839 109.6304 112.9057 109.6616 106.2517 107.7161 110.5459 108.4068 112.5181 111.1703 106.4355 117.7309 115.074 117.6312 118.2167 113.6484 119.3568 114.1586 124.0855 111.5221 124.4939 121.6536 127.5026 119.5621 112.9011 106.1656 111.7869 113.0256 109.5597 108.7139 107.5296 109.082 111.5061 113.6939 108.1377 108.4041 105.8177 116.4174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 3 3 6 6 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 20 20 1 1 19 19 18 18 18 22 22 22 18 23 19 19 19 25 25 25 26 26 26 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 21 21 21 21 21 21 21 21 21 24 24 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 20 20 20 20 21 21 21 21 21 21 29 29 24 24 24 24 24 24 24 24 24 29 29 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 19 20 19 20 19 20 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 21 22 21 22 23 29 23 29 24 25 26 24 25 26 24 24 27 28 29 27 28 29 27 28 29 20 20 161.5828 23.3857 -70.0511 151.7518 41.2362 -96.9609 -0.0305 178.1512 39.262 -84.0419 159.6513 -19.1156 -142.4196 101.2737 -77.2495 159.4465 43.1397 161.7857 38.4817 -77.825 -151.3401 70.3901 -23.4568 -161.7267 96.1029 -42.167 85.3715 -111.4871 138.8028 -58.0558 -43.0274 120.114 -171.3321 -8.1907 -161.0791 64.8699 -18.8216 -152.8726 18.9175 141.3552 -100.3854 -42.8317 79.606 -162.1346 80.8394 -156.7229 -38.4636 152.4946 -64.8782 18.8488 161.476 -30.9139 -154.6645 87.1024 -153.3922 82.8572 -35.3759 87.16 -36.5906 -154.8238 31.5959 153.6877 -87.0365 155.3327 -82.5755 36.7003 -86.3994 35.6923 154.9681 148.3726 -48.7999 -12.9947 149.8327 -10.6979 171.5884 151.5319 -26.1819 49.3268 -70.096 168.4158 -114.0624 126.5148 5.0265 21.288 -156.7432 67.4756 -173.1602 -53.6312 -171.6544 -52.2902 67.2388 -54.4064 64.9577 -175.5133 19.5532 -101.9319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 275 A 262 A 262 437 275 48 48 792.5330286017 29 29 29 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 -0.0214649700 0.000000 1.511426 0.000000 1.650921 1.488817 0.000000 2.548056 2.605391 1.510201 0.000000 2.474461 2.877813 2.436173 1.545694 0.000000 1.521595 2.609385 2.493919 2.458388 1.542493 0.000000 1.513080 2.248566 1.485171 2.610592 3.242518 2.619972 0.000000 2.213254 1.098814 2.225255 3.563947 3.971486 3.553028 2.607029 0.000000 2.246315 1.095506 2.226499 2.819448 2.765420 2.821096 3.247058 1.833169 0.000000 3.446296 3.067928 2.178651 1.100915 2.209288 3.404153 3.506998 3.946815 3.029727 0.000000 3.120317 3.488606 2.139923 1.101199 2.194662 2.940019 2.756650 4.357636 3.867710 1.769505 0.000000 3.424075 3.974259 3.388977 2.219043 1.100774 2.216465 4.055824 5.064386 3.834423 2.740998 2.452068 0.000000 2.938420 2.892078 2.905673 2.178709 1.101601 2.176295 3.942864 3.961288 2.362830 2.412244 3.065439 1.761802 0.000000 2.167524 3.077125 3.394129 3.407519 2.210637 1.099412 3.515939 3.932077 3.039168 4.226099 3.987181 2.741350 2.417584 0.000000 2.141835 3.490643 3.068749 2.941997 2.195508 1.101641 2.764402 4.344078 3.868771 3.988525 3.024914 2.454437 3.066485 1.762861 0.000000 2.243841 3.243993 2.217578 2.819849 3.420994 2.830397 1.096245 3.699926 4.150433 3.802281 2.543234 3.978293 4.332943 3.810928 2.554777 0.000000 2.217538 2.612637 2.228944 3.573772 4.275318 3.564164 1.102113 2.490577 3.705471 4.338645 3.737640 5.139296 4.866251 4.321644 3.722413 1.840018 0.000000 2.144197 3.004513 3.679491 4.686026 4.326020 2.933286 2.978443 3.045074 3.604929 5.571287 5.177075 5.146526 4.626978 2.842205 3.217139 3.564637 3.015074 0.000000 3.042532 3.752029 4.638491 5.439305 4.734799 3.355277 4.182536 3.873040 4.010547 6.268912 6.030817 5.466278 4.830393 2.793823 3.715576 4.730717 4.332212 1.349733 0.000000 2.964728 3.880583 4.278082 5.402945 5.279657 3.879239 3.171997 3.716131 4.684178 6.340184 5.692169 6.046251 5.745555 3.982069 3.868734 3.568190 2.873957 1.350037 2.384700 0.000000 4.323122 5.191271 5.950567 6.739606 5.998660 4.524551 5.246738 5.232791 5.518041 7.642585 7.199378 6.600008 6.190172 3.939228 4.594842 5.613540 5.290925 2.368227 1.512799 2.691997 0.000000 3.348384 3.700833 4.809593 5.519186 4.705884 3.552193 4.681286 3.853524 3.664652 6.209967 6.264365 5.467902 4.548486 2.815041 4.156769 5.346485 4.892709 2.166700 1.094945 3.353005 2.286044 0.000000 3.100435 4.098978 4.132756 5.250262 5.358276 4.058670 2.785849 3.963212 5.043739 6.215793 5.349069 6.069888 5.985571 4.418433 3.863926 2.961043 2.384099 2.192997 3.373612 1.091776 3.667965 4.329979 0.000000 4.837841 5.573729 6.333375 7.373730 6.913093 5.436164 5.439611 5.328690 6.084877 8.269837 7.791597 7.623422 7.159822 5.070244 5.489527 5.858558 5.169305 2.698744 2.441425 2.365810 1.540803 3.242804 3.292267 0.000000 4.476724 5.592065 6.109431 6.753875 5.961260 4.447074 5.285685 5.773374 5.976878 7.733726 7.068013 6.413838 6.303033 3.921727 4.260343 5.436257 5.441764 2.755921 2.178444 2.888791 1.103545 3.048012 3.641941 2.174948 0.000000 5.187172 5.931063 6.811038 7.530590 6.656168 5.256565 6.237364 5.975961 6.098664 8.380871 8.058313 7.216810 6.714907 4.501744 5.398380 6.638109 6.309054 3.322510 2.191248 3.759152 1.100362 2.520536 4.758504 2.161669 1.777666 0.000000 5.184503 5.637889 6.596910 7.722079 7.300639 5.912465 5.857221 5.241818 6.062639 8.525334 8.255774 8.100183 7.407604 5.501289 6.144914 6.437827 5.498079 3.092310 2.726581 2.959295 2.169149 3.220462 3.938122 1.104032 3.078176 2.448063 0.000000 5.811012 6.633246 7.310876 8.320642 7.837342 6.324899 6.316990 6.392894 7.165699 9.255500 8.662279 8.477965 8.136690 5.948980 6.247564 6.619317 6.023793 3.702579 3.422168 3.172628 2.197642 4.219607 3.918099 1.100861 2.486216 2.551406 1.785353 0.000000 4.266101 5.048870 5.590803 6.746242 6.556496 5.113969 4.501339 4.728651 5.778173 7.664324 7.050838 7.307567 6.951200 5.042754 5.084681 4.875039 4.066868 2.340958 2.826115 1.359060 2.483030 3.773642 2.047884 1.424045 2.809870 3.402638 2.059011 2.023469 0.000000 C12H16O 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;24;29;8;9;10;11;12;13;14;15;16;17;22;23;25;26;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0519,-.1544,.0877;1.607,-.4196,1.4683;2.4717,-.9459,.3765;3.5832,-.1012,-.1994;2.9898,1.3167,-.3633;1.4882,1.1053,-.6458;1.4035,-1.5086,-.4884;1.0384,-1.1445,2.0671;1.9713,.4334,2.0512;4.4798,-.1034,.4393;3.8826,-.5169,-1.1742;3.4944,1.9041,-1.1457;3.1147,1.8808,.5746;.8764,1.9643,-.3351;1.302,.9632,-1.7222;1.6005,-1.5693,-1.5651;.8078,-2.3504,-.0998;-1.0855,-.0226,.1955;-1.6607,1.1568,.5117;-1.733,-1.0429,-.4065;-3.0055,1.3168,-.1625;-1.3645,1.7837,1.3591;-1.307,-1.8084,-1.0579;-3.7828,.0161,.1168;-2.9031,1.4594,-1.252;-3.5853,2.1658,.2298;-4.0117,-.0431,1.1952;-4.7336,-.0127,-.4374;-3.0787,-1.1633,-.2588; 2.0131547 0.4416025 0.4014675 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= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -541.353782496540 -541.353782497 1 0.2620 5.352779634437e+02 -2.839405118343e+03 9.702618087709e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067094 LenY= 3220991028 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. 0.2620 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449818. 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= 34453 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.53D+02 8.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 3.10D+01 6.14D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 1.04D+00 1.98D-01. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 2.41D-02 3.27D-02. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 3.01D-04 1.84D-03. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 3.26D-06 1.87D-04. 87 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 3.30D-08 1.67D-05. 44 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 2.63D-10 1.20D-06. 7 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 2.06D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 1.73D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 663 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.94 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -541.3537825 0.26195 0. 0.025281 8.127E-10 3.824E-7 0.2502867 0.2621343 -541.0916482 -541.090704 -541.1422075 1.8685056,-2.1785666,0.3100609,-1.8110558,-1.2635993,1.6393948 C01 [X(C12H16O1)] 0.4776877 0.6002561 -0.1746413 -1.1194786 0.180436 -0.1621069 0.6535242 -0.2179088 0.0450375 -0.3623289 0.077551 -0.0880832 0.4955619 -0.0747775 0.0277486 -0.2723899 0.1241197 -0.0675555 0.3275467 -0.085659 0.167255 -0.9793544 0.382739 -0.0777914 0.5026524 -0.2652472 0.0772031 -0.1083204 0.1138619 0.0290387 0.3568124 -0.0533491 0.0256531 -0.0423012 0.0302112 0.0030518 -0.1246159 0.0268642 0.071587 -0.0729886 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