Gaussian 16 GINC-N7004 ZW519 D-TS-BCB-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 37 37 200 (5D, 7F) def2SVP 60 60 60 60 60 60 C1[X(C9H12O)] C1[X(C9H12O)] C1[X(C9H12O)] C1[X(C9H12O)] C1[X(C9H12O)] C1[X(C9H12O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7165,-.3841,-.3942;-2.366,.9803,-.512;-2.2784,-.7106,.9775;-3.2586,.0166,.1478;-2.6434,1.3584,-1.5014;-1.86,1.7324,.124;-1.7797,-.1542,1.7896;-2.485,-1.7564,1.2281;-1.7794,-1.1035,-1.2104;-4.1496,-.4222,-.3024;.2392,-.1613,-.2126;.741,1.0913,-.1483;.9852,-1.2787,-.2654;.3212,2.0032,-.5763;2.4359,-.9566,-.5368;.6715,-2.2493,.1342;2.8261,.151,.4638;2.5869,-.5907,-1.5669;3.1025,-1.8195,-.3891;3.8393,.5348,.2657;2.8131,-.2686,1.4853;1.9644,1.281,.4253; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630255.1.houk_pod_xgold.q/Gau-12358.inp" -scrdir="/work/9630255.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 D-TS-BCB-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 12 12 12 12 1 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 0 0 0 1 0 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 (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 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 15 15 15 17 17 17 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 22 15 16 17 18 19 20 21 22 1.5158 1.5178 1.683 1.0898 1.9767 1.47 1.0949 1.1073 1.4758 1.1035 1.095 1.0904 1.3509 1.3446 1.0912 1.3645 1.5106 1.0955 1.5428 1.1035 1.1003 1.1015 1.1044 1.4216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 15 13 13 13 17 17 18 15 15 15 20 20 21 12 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 22 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 22 22 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 17 96.0425 120.7483 109.2471 120.8949 107.9073 110.21 148.2278 101.5547 119.317 111.7707 118.5694 117.7069 113.5933 112.9124 118.8244 117.7384 118.285 113.4755 121.3277 99.9077 125.0729 125.2092 118.4491 116.8479 124.4984 127.8272 118.8127 113.1777 111.2626 124.2718 121.9681 106.2249 111.7036 112.9798 109.4349 108.8288 107.6082 111.4778 108.9116 113.565 108.036 106.0053 108.6615 116.384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 14 11 11 11 16 16 16 13 13 13 18 18 18 19 19 19 15 20 21 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 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 22 22 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 22 14 22 15 16 15 16 17 17 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 12 12 -149.3098 74.7541 -17.7222 -153.6582 99.3158 -36.6203 -74.5514 148.8764 153.9597 17.3875 37.9413 -98.6308 0.0146 -178.6781 3.1452 -171.8937 -100.1518 84.8093 -49.4892 135.4719 131.763 -43.2759 152.0335 5.1268 -64.7676 148.3256 65.9935 -147.1623 -151.4384 -4.5942 -27.7606 157.5091 146.8674 -27.8629 162.7065 -34.9959 -11.9998 150.2978 22.5739 -152.9 49.3347 -69.9272 168.577 -113.4358 127.3023 5.8065 -173.4899 67.399 -53.8285 -52.7532 -171.8643 66.9082 64.5846 -54.5265 -175.754 18.899 141.6284 -102.4684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 210 A 200 A 334 210 511.0042744123 22 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 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.07130 0.00097 0.00230 0.00438 0.00628 0.00959 0.01075 0.01240 0.01393 0.01587 0.02248 0.02494 0.02594 0.02860 0.02906 0.03267 0.03668 0.04028 0.04076 0.04347 0.04794 0.05128 0.05594 0.05912 0.06287 0.06872 0.07262 0.07862 0.08343 0.09855 0.10282 0.10500 0.11156 0.11862 0.14479 0.15148 0.19620 0.20464 0.22329 0.22533 0.25014 0.28240 0.28552 0.30353 0.30667 0.33270 0.33541 0.33577 0.33928 0.34414 0.34894 0.35625 0.35639 0.35788 0.36650 0.37049 0.37180 0.40020 0.47904 0.50946 2.150918332e-13 0.00000000e+00 Linear search 1 2 0.00000499 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 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 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 2.84652 2.84858 3.12249 2.05795 3.99987 2.79585 2.06988 2.08744 2.80174 2.08291 2.06990 2.05926 2.56450 2.55235 2.06293 2.56742 2.85611 2.06919 2.90900 2.08574 2.07903 2.07949 2.08697 2.68839 1.69685 2.13390 1.89974 2.13669 1.88655 1.96380 2.62016 1.69919 2.06820 1.99217 2.06298 2.05862 1.97877 2.00264 2.06298 2.05974 2.05958 1.97796 2.12070 1.73684 2.19182 2.19442 2.04644 2.07186 2.15774 2.22140 2.09226 1.96918 1.95770 2.16873 2.12680 1.85582 1.94970 1.97003 1.91204 1.89946 1.87611 1.94694 1.90440 1.98172 1.88743 1.84666 1.89350 2.03278 -2.61911 1.26306 -0.24576 -2.64677 1.70995 -0.69106 -1.26194 2.61459 2.64960 0.24294 0.70294 -1.70372 0.00023 -3.12863 -0.02949 -3.04754 -1.85427 1.41086 -0.95255 2.31259 2.20091 -0.81714 2.64516 0.06223 -1.14964 2.55062 1.16071 -2.54072 -2.63923 -0.05747 -0.35675 2.81507 2.65468 -0.45669 2.81404 -0.58490 -0.19561 2.68864 0.33170 -2.78380 0.83758 -1.24761 2.91894 -2.05374 2.14425 0.02762 -3.03304 1.16590 -0.94839 -0.92346 -3.00770 1.16120 1.12324 -0.96100 -3.07529 0.38489 2.52588 -1.73549 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.84652 2.84858 3.12248 2.05795 3.99987 2.79585 2.06988 2.08744 2.80174 2.08291 2.06990 2.05926 2.56450 2.55235 2.06293 2.56742 2.85611 2.06919 2.90900 2.08574 2.07903 2.07949 2.08697 2.68839 1.69685 2.13390 1.89974 2.13669 1.88655 1.96380 2.62016 1.69919 2.06820 1.99217 2.06298 2.05862 1.97877 2.00264 2.06298 2.05974 2.05958 1.97796 2.12070 1.73684 2.19182 2.19442 2.04644 2.07186 2.15774 2.22140 2.09226 1.96918 1.95770 2.16873 2.12680 1.85582 1.94970 1.97003 1.91204 1.89946 1.87611 1.94694 1.90440 1.98172 1.88743 1.84666 1.89350 2.03278 -2.61911 1.26306 -0.24576 -2.64677 1.70995 -0.69106 -1.26194 2.61459 2.64960 0.24294 0.70294 -1.70372 0.00023 -3.12863 -0.02950 -3.04755 -1.85428 1.41086 -0.95255 2.31258 2.20090 -0.81715 2.64516 0.06223 -1.14964 2.55062 1.16071 -2.54072 -2.63923 -0.05747 -0.35674 2.81507 2.65468 -0.45669 2.81403 -0.58491 -0.19561 2.68864 0.33170 -2.78380 0.83758 -1.24761 2.91895 -2.05374 2.14425 0.02762 -3.03304 1.16590 -0.94839 -0.92346 -3.00770 1.16120 1.12324 -0.96100 -3.07529 0.38489 2.52588 -1.73549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.864320e-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 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 15 15 15 17 17 17 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 22 15 16 17 18 19 20 21 22 1.5063 1.5074 1.6523 1.089 2.1166 1.4795 1.0953 1.1046 1.4826 1.1022 1.0953 1.0897 1.3571 1.3506 1.0917 1.3586 1.5114 1.095 1.5394 1.1037 1.1002 1.1004 1.1044 1.4226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 15 13 13 13 17 17 18 15 15 15 20 20 21 12 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 22 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 22 22 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 17 97.2224 122.2635 108.8471 122.4231 108.0912 112.5176 150.1241 97.3562 118.4991 114.1427 118.2002 117.9505 113.3751 114.7431 118.1999 118.0144 118.0053 113.3288 121.5071 99.5136 125.5818 125.7311 117.2522 118.7088 123.6291 127.2769 119.8778 112.8257 112.168 124.2588 121.8566 106.3308 111.7098 112.8741 109.5516 108.8312 107.4935 111.5514 109.1143 113.5444 108.142 105.806 108.4896 116.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 14 11 11 11 16 16 16 13 13 13 18 18 18 19 19 19 15 20 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 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 22 22 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 22 14 22 15 16 15 16 17 17 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 12 -150.0641 72.3678 -14.0808 -151.649 97.9732 -39.595 -72.3037 149.8049 151.8108 13.9195 40.2755 -97.6158 0.013 -179.2571 -1.6896 -174.6113 -106.2418 80.8365 -54.5768 132.5015 126.103 -46.8187 151.5565 3.5655 -65.8694 146.1397 66.5036 -145.5725 -151.2168 -3.2929 -20.4402 161.2916 152.1017 -26.1666 161.2324 -33.5126 -11.2075 154.0476 19.0049 -159.5001 47.9899 -71.4827 167.2432 -117.6708 122.8566 1.5825 -173.7804 66.8011 -54.3385 -52.9101 -172.3286 66.5319 64.3572 -55.0613 -176.2009 22.0528 144.7221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0130661021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7165,-.3841,-.3942;-2.366,.9803,-.512;-2.2783,-.7106,.9775;-3.2586,.0166,.1478;-2.6434,1.3584,-1.5015;-1.86,1.7324,.124;-1.7797,-.1542,1.7896;-2.485,-1.7563,1.2281;-1.7794,-1.1035,-1.2104;-4.1496,-.4222,-.3024;.2392,-.1613,-.2126;.741,1.0913,-.1483;.9852,-1.2787,-.2654;.3212,2.0032,-.5763;2.4359,-.9566,-.5368;.6715,-2.2493,.1342;2.8261,.151,.4638;2.5869,-.5906,-1.5669;3.1024,-1.8195,-.3891;3.8393,.5348,.2657;2.8131,-.2686,1.4853;1.9644,1.281,.4253; 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3.2700474 0.7252126 0.6503384 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 0.4924 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6606 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575308. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.24D+02 8.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.24D+01 7.61D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 9.85D-01 2.05D-01. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 2.04D-02 2.38D-02. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 2.04D-04 1.64D-03. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 2.18D-06 1.36D-04. 66 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 2.26D-08 2.09D-05. 34 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 2.02D-10 1.25D-06. 6 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 1.59D-12 8.96D-08. 3 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 1.21D-14 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 505 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.323 -5.389 97.378 -4.988 -2.616 74.273 174.809 -3.305 119.207 -4.758 -1.316 87.089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.06064 0.00385 0.00021 -0.07844 0.00005 -0.00609 -0.00546 0.00005 -0.00296 0.00576 -0.28329 0.06339 0.09922 -0.00691 -0.03015 -0.00733 0.03418 0.00486 -0.00051 0.00409 0.00159 0.02531 -34.08784 2.16446 0.11550 -44.08898 0.11349 -13.61401 -12.19856 0.10356 -6.62226 12.87406 -159.23589 35.63030 55.77167 -15.43230 -16.94625 -16.37718 19.21127 10.85573 -1.14661 9.13334 3.54589 -7.67104 -12.16339 0.77233 0.04121 -15.73205 0.04050 -4.85782 -4.35275 0.03695 -2.36299 4.59378 -56.81933 12.71378 19.90072 -5.50663 -6.04684 -5.84379 6.85506 3.87360 -0.40914 3.25900 1.26526 -2.73722 -11.37048 0.72198 0.03853 -14.70650 0.03786 -4.54115 -4.06900 0.03454 -2.20895 4.29432 -53.11538 11.88499 18.60343 -5.14766 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-0.000329 -0.011138 0.006842 0.017947 0.033103 0.255716 0.000868 -0.001281 -0.005535 -0.000213 0.004093 -0.012047 -0.017964 -0.267748 0.189750 -0.001253 0.003517 0.001043 0.010886 -0.002911 -0.000389 -0.000449 0.003053 -0.245532 -0.006965 -0.004076 -0.000863 -0.262036 0.006211 -0.000542 -0.000576 0.005607 0.003470 -0.023438 0.005886 0.050962 0.089073 -0.012801 0.000739 -0.012098 0.007267 0.000999 0.001251 0.000113 -0.000510 -0.084467 -0.0695 0.5995 0.7973 -0.0485 0.7963 -0.603 0.9964 0.0806 0.0263 -0.0865 -0.0709 0.1574 -11.607 -9.516 21.122 -4.142 -3.395 7.537 -3.872 -3.174 7.046 1 C 13 0.8156 -0.526 -0.2412 0.3453 0.7768 -0.5266 0.4644 0.3462 0.8152 -0.0473 0.0165 0.0308 -6.346 2.217 4.129 -2.265 0.791 1.473 -2.117 0.74 1.377 2 C 13 0.81 -0.1096 -0.5761 0.4481 -0.5182 0.7285 0.3784 0.8482 0.3707 -0.0487 0.0189 0.0298 -6.539 2.542 3.997 -2.333 0.907 1.426 -2.181 0.848 1.333 3 C 13 -0.5314 0.5457 0.648 0.2477 -0.6314 0.7348 0.8101 0.551 0.2003 -0.4951 0.2466 0.2486 -66.444 33.087 33.357 -23.709 11.806 11.903 -22.163 11.037 11.127 4 C 13 -0.0376 -0.608 0.793 0.928 -0.3156 -0.1979 0.3706 0.7285 0.5762 -0.008 0.0027 0.0053 -4.242 1.433 2.809 -1.514 0.511 1.002 -1.415 0.478 0.937 5 H 1 0.4981 0.8609 0.1036 0.2784 -0.2719 0.9212 0.8212 -0.43 -0.3751 -0.0078 0.0027 0.0051 -4.139 1.427 2.713 -1.477 0.509 0.968 -1.381 0.476 0.905 6 H 1 0.7 0.0759 0.7101 0.7044 0.0903 -0.704 -0.1176 0.993 0.0097 -0.0083 0.0029 0.0054 -4.407 1.53 2.877 -1.573 0.546 1.027 -1.47 0.51 0.96 7 H 1 -0.082 0.8691 -0.4878 0.9912 0.0199 -0.1312 0.1043 0.4943 0.863 -0.008 0.0028 0.0052 -4.268 1.487 2.781 -1.523 0.531 0.992 -1.424 0.496 0.928 8 H 1 -0.6195 -0.2214 0.7531 -0.5553 0.8017 -0.2211 0.5548 0.5552 0.6197 -0.0044 -0.0023 0.0067 -2.356 -1.243 3.599 -0.841 -0.444 1.284 -0.786 -0.415 1.2 9 H 1 0.7419 0.4615 0.4864 0.6696 -0.4732 -0.5724 -0.034 0.7504 -0.6601 -0.034 0.0013 0.0326 -18.135 0.716 17.419 -6.471 0.255 6.216 -6.049 0.239 5.81 10 H 1 0.9944 0.0764 0.0737 -0.0714 -0.0326 0.9969 -0.0785 0.9965 0.027 -0.2477 -0.0104 0.2581 -33.233 -1.395 34.629 -11.858 -0.498 12.356 -11.085 -0.465 11.551 11 C 13 0.3181 0.9452 0.0732 0.8152 -0.3121 0.4878 -0.4839 0.0955 0.8699 -0.2284 -0.2031 0.4315 -30.652 -27.254 57.906 -10.937 -9.725 20.662 -10.224 -9.091 19.315 12 C 13 -0.6356 0.7673 0.0855 0.7083 0.6235 -0.331 0.3072 0.1498 0.9398 -0.2417 -0.2042 0.4459 -32.436 -27.401 59.837 -11.574 -9.777 21.351 -10.82 -9.14 19.96 13 C 13 0.793 0.5552 0.2509 -0.4285 0.2154 0.8775 -0.4332 0.8033 -0.4087 -0.0286 0.0011 0.0275 -15.274 0.604 14.67 -5.45 0.216 5.235 -5.095 0.202 4.893 14 H 1 0.9571 0.2472 -0.1509 0.05 0.3722 0.9268 -0.2853 0.8946 -0.3439 -0.0162 0.0078 0.0083 -2.17 1.051 1.119 -0.774 0.375 0.399 -0.724 0.351 0.373 15 C 13 0.8708 -0.4581 -0.1788 0.3396 0.2973 0.8923 0.3556 0.8377 -0.4144 -0.0307 0.0018 0.0289 -16.377 0.935 15.443 -5.844 0.333 5.51 -5.463 0.312 5.151 16 H 1 -0.6293 -0.0618 0.7747 -0.602 0.6693 -0.4356 0.4915 0.7405 0.4584 -0.0154 -0.0021 0.0175 -2.064 -0.279 2.342 -0.736 -0.099 0.836 -0.688 -0.093 0.781 17 C 13 0.522 -0.3058 0.7962 -0.1222 0.8971 0.4247 0.8441 0.319 -0.4309 -0.0042 0.0011 0.0031 -2.222 0.574 1.648 -0.793 0.205 0.588 -0.741 0.191 0.55 18 H 1 0.0741 0.8563 -0.5112 0.1577 0.4961 0.8538 0.9847 -0.1439 -0.0983 -0.0035 -8.0E-4 0.0043 -1.861 -0.424 2.286 -0.664 -0.151 0.816 -0.621 -0.141 0.762 19 H 1 0.0393 -0.5797 0.8139 0.0825 0.8136 0.5755 0.9958 -0.0445 -0.0798 -0.002 -0.0018 0.0038 -1.062 -0.957 2.019 -0.379 -0.341 0.72 -0.354 -0.319 0.673 20 H 1 0.9146 0.033 -0.403 0.0143 0.9934 0.1138 0.4041 -0.1099 0.9081 -0.0037 -9.0E-4 0.0046 -1.979 -0.473 2.453 -0.706 -0.169 0.875 -0.66 -0.158 0.818 21 H 1 -3.23580783e-01 -5.54470945e-01 -3.13280889e-01 1.90323321e+02 -5.38925147e+00 9.73782100e+01 -4.98781763e+00 -2.61598969e+00 7.42727150e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 1 1 1 1 1 6 6 6 1 6 1 6 1 1 1 1 8 0.029241287 0.002357684 0.000644767 0.000799633 -0.001225924 -0.001614441 -0.000547311 -0.001585126 -0.002610768 -0.016386477 0.004732853 0.007681712 0.000378711 -0.000130803 -0.000141943 -0.002045358 -0.000446748 -0.000588853 -0.000918895 -0.000320443 -0.000316017 0.000279589 -0.000069587 -0.000086829 -0.000903225 -0.000297262 -0.000122889 0.000009160 0.000035435 0.000058514 -0.027816906 -0.003117945 -0.005777316 0.007383179 0.006253982 0.002033093 0.010018928 -0.005846086 0.002043687 -0.001324767 0.000441825 0.002414826 0.001283829 -0.000526219 0.004586571 -0.000807233 -0.000545472 -0.002938843 0.000974017 -0.000952588 -0.000315900 -0.000553746 -0.000200761 -0.000078449 0.000327138 0.000249656 -0.000012471 -0.000028140 -0.000127424 0.000108051 -0.000037159 0.000098179 0.000137554 0.000673746 0.001222775 -0.005104056 0.029241287 0.005975375 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3845 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6606 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575308. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.17D+02 7.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.21D+01 7.18D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 8.49D-01 1.86D-01. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 1.72D-02 2.91D-02. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 1.93D-04 1.57D-03. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 2.09D-06 1.42D-04. 66 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 2.03D-08 1.96D-05. 35 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 1.82D-10 1.29D-06. 6 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 1.47D-12 9.59D-08. 3 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 1.14D-14 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 506 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3951 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575315. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.12D+02 7.83D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.18D+01 6.88D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 8.31D-01 1.89D-01. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 1.66D-02 3.04D-02. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 1.89D-04 1.59D-03. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 2.04D-06 1.39D-04. 66 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 1.96D-08 1.87D-05. 35 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 1.80D-10 1.19D-06. 6 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 1.45D-12 9.08D-08. 3 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 1.12D-14 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 506 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3982 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575315. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.12D+02 7.82D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.18D+01 6.85D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 8.31D-01 1.89D-01. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 1.66D-02 3.04D-02. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 1.89D-04 1.59D-03. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 2.03D-06 1.40D-04. 66 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 1.96D-08 1.87D-05. 35 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 1.80D-10 1.19D-06. 6 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 1.45D-12 9.01D-08. 3 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 1.12D-14 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 506 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -424.552292374111 -424.619986089906 -0.067693715794 -424.707852167098 -0.087866077192 -424.722523799034 -0.014671631936 -424.724960558365 -0.002436759331 -424.726784891750 -0.001824333385 -424.727223274932 -0.000438383182 -424.727465832645 -0.000242557714 -424.727654658952 -0.000188826306 -424.727758352573 -0.000103693621 -424.727808042498 -0.000049689925 -424.727822370067 -0.000014327569 -424.727827053904 -0.000004683837 -424.727828025884 -0.000000971979 -424.727828192106 -0.000000166223 -424.727828214249 -0.000000022143 -424.727828218854 -0.000000004605 -424.727828220566 -0.000000001713 -424.727828221138 -0.000000000572 -424.727828221316 -0.000000000178 -424.727828221362 -0.000000000045 -424.727828221369 -0.000000000008 -424.727828221369 0.000000000001 -424.727828221 23 0.3982 4.201050749001e+02 -1.995409203790e+03 6.454023437193e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221131798 LenY= 3221087257 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. 0.3982 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575315. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.12D+02 7.82D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.18D+01 6.85D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 8.31D-01 1.89D-01. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 1.66D-02 3.04D-02. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 1.89D-04 1.59D-03. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 2.03D-06 1.40D-04. 66 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 1.96D-08 1.87D-05. 35 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 1.80D-10 1.19D-06. 6 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 1.44D-12 9.01D-08. 3 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 1.12D-14 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.172 -5.344 98.400 -4.466 -2.561 73.631 170.361 -3.425 119.647 -4.215 -1.853 86.050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.05266 0.00146 -0.00146 -0.05235 0.00005 -0.00392 -0.00339 0.00006 -0.00302 0.00371 -0.32739 0.04885 0.08069 -0.00677 -0.03395 -0.00747 0.02795 0.00492 -0.00062 0.00302 0.00160 0.01942 -29.59964 0.82215 -0.81969 -29.42572 0.10204 -8.75640 -7.56649 0.12846 -6.74111 8.29768 -184.02339 27.45765 45.35552 -15.13428 -19.08504 -16.68940 15.71006 10.99024 -1.38457 6.75205 3.57106 -5.88524 -10.56189 0.29336 -0.29248 -10.49983 0.03641 -3.12450 -2.69991 0.04584 -2.40540 2.96082 -65.66412 9.79757 16.18398 -5.40029 -6.81002 -5.95519 5.60574 3.92159 -0.49405 2.40930 1.27424 -2.10000 -9.87338 0.27424 -0.27342 -9.81536 0.03404 -2.92082 -2.52391 0.04285 -2.24859 2.76781 -61.38359 9.15889 15.12897 -5.04825 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0.391732e+17 16.592989 38.206769 0.104736e-81 -81.979902 -188.765701 1 0.556402e+01 0.745388 1.716320 2 0.406614e+01 0.609182 1.402694 3 0.176802e+01 0.247487 0.569860 4 0.127680e+01 0.106123 0.244357 5 0.972938e+00 -0.011915 -0.027435 6 0.774006e+00 -0.111256 -0.256176 7 0.675066e+00 -0.170654 -0.392945 8 0.585477e+00 -0.232490 -0.535328 9 0.385927e+00 -0.413495 -0.952107 10 0.346041e+00 -0.460872 -1.061197 11 0.283660e+00 -0.547202 -1.259979 12 0.274441e+00 -0.561551 -1.293020 0.898282e+03 2.953413 6.800485 1 0.608644e+01 0.784363 1.806063 2 0.459677e+01 0.662452 1.525353 3 0.233736e+01 0.368726 0.849022 4 0.187121e+01 0.272123 0.626586 5 0.159390e+01 0.202460 0.466181 6 0.142146e+01 0.152734 0.351683 7 0.134007e+01 0.127127 0.292720 8 0.126992e+01 0.103778 0.238957 9 0.113162e+01 0.053699 0.123647 10 0.110807e+01 0.044566 0.102616 11 0.107486e+01 0.031352 0.072190 12 0.107037e+01 0.029532 0.068001 0.100000e+01 0.000000 0.000000 0.624004e+08 7.795188 17.949083 0.698857e+06 5.844389 13.457202 t_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3325 -1.3131 -0.8155 1.5811 -55.6420 -59.9173 -60.9334 -1.3339 2.6362 -2.1863 3.1889 -1.0864 -2.1025 -1.3339 2.6362 -2.1863 28.1171 0.6884 1.0234 -3.6458 -14.0650 -9.8855 2.1255 2.0050 -1.0873 -0.3524 -1801.7808 -377.6710 -177.6189 29.1387 51.6685 4.2256 -8.4773 11.0788 -0.8215 -380.3584 -339.5966 -96.1243 -9.6702 0.6749 2.9936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -424.7278282 0.398221 0. 0.059402 4.044E-9 5.572E-7 0.1846506 0.1943945 -424.5334337 -424.5324896 -424.5792519 C01 [X(C9H12O1)] -0.1319035 -0.5289821 -0.2995332 -0.9543857 0.0812871 0.1952076 0.190791 -0.1007901 -0.0262759 0.3549857 -0.0134574 -0.1002132 0.4807853 0.0056936 -0.0074215 -0.2261859 0.1848346 0.0365076 -0.069844 0.0622682 0.1292326 0.4438986 0.0171562 0.0006407 -0.0045371 0.1109546 0.0547587 -0.2934585 -0.0346273 0.2201449 -0.9819034 0.0816507 0.1116706 0.0115669 -0.020734 -0.0510207 0.0709234 -0.0804713 -0.0481369 0.1366022 -0.0093796 -0.0367635 -0.0063353 0.0215782 0.0425592 -0.0872712 0.0848096 -0.0492623 -0.0315374 -0.1112587 -0.044445 0.1019651 -0.0819155 -0.0230263 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-0.5344706 0.3506899 -0.0680949 0.0954766 0.0196771 0.3386069 -0.0240555 0.0221933 0.0053372 -0.0967699 0.0447214 0.0573834 0.0749915 -0.0034157 -0.1073157 -0.0569707 0.1100703 -0.0016573 0.116618 -0.0373262 0.0040272 -0.0413328 0.0380532 0.0698579 -0.2171602 -0.0490178 0.0063216 -0.0944977 0.0476312 0.0071716 0.0178479 0.019091 0.0534224 -0.0026401 -0.0111507 0.0326658 0.1412066 0.0051846 0.0515423 -0.0338163 0.0222673 -0.1432258 -1.701803 -0.3298799 -0.177305 0.1585018 -0.6336626 0.0166733 -0.4631181 -0.2215199 -0.3376687 186.1232025|-5.3108198|98.1367023|-5.1706446|-3.4783744|73.9436886 0.000000328 -0.000000323 -0.000000290 -0.000000300 -0.000000453 0.000000252 0.000000026 -0.000001031 -0.000000506 -0.000000121 -0.000000905 -0.000000206 -0.000000270 -0.000000070 0.000000403 -0.000000505 -0.000000599 0.000000620 -0.000000148 -0.000001267 -0.000000226 0.000000329 -0.000001169 -0.000000969 0.000000356 0.000000040 -0.000000575 0.000000109 -0.000000952 -0.000000533 -0.000000033 0.000000286 -0.000000004 -0.000000357 0.000000249 0.000000623 0.000000353 0.000000324 -0.000000404 -0.000000520 0.000000325 0.000000947 0.000000236 0.000000886 -0.000000077 0.000000556 0.000000113 -0.000000820 -0.000000113 0.000000612 0.000000426 0.000000306 0.000001389 0.000000021 0.000000485 0.000000985 -0.000000417 -0.000000187 0.000000976 0.000000681 -0.000000140 0.000000146 0.000000283 -0.000000391 0.000000438 0.000000772 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8076,-.3633,-.3824;-2.4173,1.012,-.4571;-2.372,-.748,.9614;-3.3351,.0089,.1261;-2.6593,1.4236,-1.443;-1.9551,1.7488,.2239;-1.913,-.2308,1.8197;-2.5779,-1.8067,1.1525;-1.8053,-1.0451,-1.2316;-4.2154,-.4059,-.3642;.2908,-.1712,-.1834;.8027,1.0857,-.1849;1.05,-1.288,-.2091;.3322,1.9907,-.5738;2.4996,-.9854,-.5112;.7324,-2.2584,.1865;2.9015,.1762,.4156;2.6433,-.685,-1.5635;3.1643,-1.8404,-.3176;3.9148,.5413,.1899;2.8877,-.175,1.4625;2.0485,1.3097,.3087; Gaussian 16 GINC-N7004 ZW519 D-TS-BCB-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 60 C1[X(C9H12O)] 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8076,-.3633,-.3824;-2.4173,1.012,-.4571;-2.372,-.748,.9614;-3.3351,.0089,.1261;-2.6593,1.4236,-1.443;-1.9551,1.7488,.2239;-1.913,-.2308,1.8197;-2.5779,-1.8067,1.1525;-1.8053,-1.0451,-1.2316;-4.2154,-.4059,-.3642;.2908,-.1712,-.1834;.8027,1.0857,-.1849;1.05,-1.288,-.2091;.3322,1.9907,-.5738;2.4996,-.9854,-.5112;.7324,-2.2584,.1865;2.9015,.1762,.4156;2.6433,-.685,-1.5635;3.1643,-1.8404,-.3176;3.9148,.5413,.1899;2.8877,-.175,1.4625;2.0485,1.3097,.3087; D-TS-BCB-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 12 12 12 12 1 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 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/9630255.1.houk_pod_xgold.q/Gau-12359.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 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 15 15 15 17 17 17 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 22 15 16 17 18 19 20 21 22 1.5063 1.5074 1.6523 1.089 2.1166 1.4795 1.0953 1.1046 1.4826 1.1022 1.0953 1.0897 1.3571 1.3506 1.0917 1.3586 1.5114 1.095 1.5394 1.1037 1.1002 1.1004 1.1044 1.4226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 15 13 13 13 17 17 18 15 15 15 20 20 21 12 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 22 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 22 22 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 17 97.2224 122.2635 108.8471 122.4231 108.0912 112.5176 150.1241 97.3562 118.4991 114.1427 118.2002 117.9505 113.3751 114.7431 118.1999 118.0144 118.0053 113.3288 121.5071 99.5136 125.5818 125.7311 117.2522 118.7088 123.6291 127.2769 119.8778 112.8257 112.168 124.2588 121.8566 106.3308 111.7098 112.8741 109.5516 108.8312 107.4935 111.5514 109.1143 113.5444 108.142 105.806 108.4896 116.4699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 14 11 11 11 16 16 16 13 13 13 18 18 18 19 19 19 15 20 21 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 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07130 0.00097 0.00230 0.00438 0.00628 0.00959 0.01075 0.01240 0.01393 0.01587 0.02248 0.02494 0.02594 0.02860 0.02906 0.03267 0.03668 0.04028 0.04076 0.04347 0.04794 0.05128 0.05594 0.05912 0.06287 0.06872 0.07262 0.07862 0.08343 0.09855 0.10282 0.10500 0.11156 0.11862 0.14479 0.15148 0.19620 0.20464 0.22329 0.22533 0.25014 0.28240 0.28552 0.30353 0.30667 0.33270 0.33541 0.33577 0.33928 0.34414 0.34894 0.35625 0.35639 0.35788 0.36650 0.37049 0.37180 0.40020 0.47904 0.50946 R5 R3 D7 D2 D3 1 -0.78323 0.36619 -0.13635 0.13355 -0.12003 D10 D25 D27 A3 A5 Angle between quadratic step and forces= 82.55 degrees. 1 2 0.00000505 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 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 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 2.84652 2.84858 3.12249 2.05795 3.99987 2.79585 2.06988 2.08744 2.80174 2.08291 2.06990 2.05926 2.56450 2.55235 2.06293 2.56742 2.85611 2.06919 2.90900 2.08574 2.07903 2.07949 2.08697 2.68839 1.69685 2.13390 1.89974 2.13669 1.88655 1.96380 2.62016 1.69919 2.06820 1.99217 2.06298 2.05862 1.97877 2.00264 2.06298 2.05974 2.05958 1.97796 2.12070 1.73684 2.19182 2.19442 2.04644 2.07186 2.15774 2.22140 2.09226 1.96918 1.95770 2.16873 2.12680 1.85582 1.94970 1.97003 1.91204 1.89946 1.87611 1.94694 1.90440 1.98172 1.88743 1.84666 1.89350 2.03278 -2.61911 1.26306 -0.24576 -2.64677 1.70995 -0.69106 -1.26194 2.61459 2.64960 0.24294 0.70294 -1.70372 0.00023 -3.12863 -0.02949 -3.04754 -1.85427 1.41086 -0.95255 2.31259 2.20091 -0.81714 2.64516 0.06223 -1.14964 2.55062 1.16071 -2.54072 -2.63923 -0.05747 -0.35675 2.81507 2.65468 -0.45669 2.81404 -0.58490 -0.19561 2.68864 0.33170 -2.78380 0.83758 -1.24761 2.91894 -2.05374 2.14425 0.02762 -3.03304 1.16590 -0.94839 -0.92346 -3.00770 1.16120 1.12324 -0.96100 -3.07529 0.38489 2.52588 -1.73549 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.84652 2.84858 3.12248 2.05795 3.99987 2.79585 2.06988 2.08744 2.80174 2.08291 2.06990 2.05926 2.56450 2.55235 2.06293 2.56742 2.85611 2.06919 2.90900 2.08574 2.07903 2.07949 2.08697 2.68839 1.69685 2.13390 1.89974 2.13669 1.88655 1.96380 2.62016 1.69919 2.06820 1.99217 2.06298 2.05862 1.97877 2.00264 2.06298 2.05974 2.05958 1.97796 2.12070 1.73684 2.19182 2.19442 2.04644 2.07186 2.15774 2.22140 2.09226 1.96918 1.95770 2.16873 2.12680 1.85582 1.94970 1.97003 1.91204 1.89946 1.87611 1.94694 1.90440 1.98172 1.88743 1.84666 1.89350 2.03278 -2.61911 1.26306 -0.24576 -2.64677 1.70995 -0.69106 -1.26194 2.61459 2.64960 0.24294 0.70294 -1.70372 0.00023 -3.12863 -0.02950 -3.04755 -1.85428 1.41086 -0.95255 2.31258 2.20090 -0.81715 2.64516 0.06223 -1.14964 2.55062 1.16071 -2.54072 -2.63923 -0.05747 -0.35674 2.81507 2.65468 -0.45669 2.81403 -0.58491 -0.19561 2.68864 0.33170 -2.78380 0.83758 -1.24761 2.91894 -2.05374 2.14425 0.02762 -3.03304 1.16590 -0.94839 -0.92346 -3.00770 1.16120 1.12324 -0.96100 -3.07529 0.38489 2.52588 -1.73549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.847116e-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 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 15 15 15 17 17 17 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 22 15 16 17 18 19 20 21 22 1.5063 1.5074 1.6523 1.089 2.1166 1.4795 1.0953 1.1046 1.4826 1.1022 1.0953 1.0897 1.3571 1.3506 1.0917 1.3586 1.5114 1.095 1.5394 1.1037 1.1002 1.1004 1.1044 1.4226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 15 13 13 13 17 17 18 15 15 15 20 20 21 12 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 22 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 22 22 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 17 97.2224 122.2635 108.8471 122.4231 108.0912 112.5176 150.1241 97.3562 118.4991 114.1427 118.2002 117.9505 113.3751 114.7431 118.1999 118.0144 118.0053 113.3288 121.5071 99.5136 125.5818 125.7311 117.2522 118.7088 123.6291 127.2769 119.8778 112.8257 112.168 124.2588 121.8566 106.3308 111.7098 112.8741 109.5516 108.8312 107.4935 111.5514 109.1143 113.5444 108.142 105.806 108.4896 116.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 14 11 11 11 16 16 16 13 13 13 18 18 18 19 19 19 15 20 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 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 22 22 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 22 14 22 15 16 15 16 17 17 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 12 -150.0641 72.3678 -14.0808 -151.649 97.9732 -39.595 -72.3037 149.8049 151.8108 13.9195 40.2755 -97.6158 0.013 -179.2571 -1.6896 -174.6113 -106.2418 80.8365 -54.5768 132.5015 126.103 -46.8187 151.5565 3.5655 -65.8694 146.1397 66.5036 -145.5725 -151.2168 -3.2929 -20.4402 161.2916 152.1017 -26.1666 161.2324 -33.5126 -11.2075 154.0476 19.0049 -159.5001 47.9899 -71.4827 167.2432 -117.6708 122.8566 1.5825 -173.7804 66.8011 -54.3385 -52.9101 -172.3286 66.5319 64.3572 -55.0613 -176.2009 22.0528 144.7221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 210 A 200 A 200 334 210 37 37 505.1867010556 22 22 22 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 -0.0127441066 0.000000 1.506316 0.000000 1.507401 2.261011 0.000000 1.652348 1.479498 1.482618 0.000000 2.245714 1.095331 3.252604 2.218163 0.000000 2.202339 1.104625 2.636573 2.222864 1.838485 0.000000 2.208620 2.642578 1.102227 2.224453 3.733522 2.543045 0.000000 2.243327 3.249943 1.095346 2.218790 4.144618 3.727132 1.836001 0.000000 1.089021 2.281732 2.284417 2.300972 2.620798 3.153843 3.159933 2.619278 0.000000 2.408258 2.291850 2.296218 1.089711 2.632981 3.177668 3.178297 2.635140 2.640016 0.000000 2.116639 2.968010 2.955332 3.643582 3.582314 2.982685 2.978745 3.562230 2.501278 4.516027 0.000000 2.992061 3.232327 3.841226 4.286904 3.698920 2.865721 3.623064 4.645771 3.526690 5.238197 1.357073 0.000000 3.008473 4.168186 3.656706 4.585088 4.757470 4.294183 3.743394 3.909567 3.042531 5.341040 1.350643 2.386647 0.000000 3.187023 2.920829 4.143698 4.226912 3.166367 2.434510 3.962978 5.086213 3.770673 5.144798 2.197247 1.091654 3.376116 0.000000 4.353834 5.307425 5.094838 5.953024 5.769342 5.278312 5.047141 5.405915 4.365184 6.741614 2.376769 2.697274 1.511388 3.682212 0.000000 3.219747 4.585945 3.538247 4.657133 5.264569 4.825095 3.711717 3.477896 3.150079 5.311915 2.165235 3.365348 1.094968 4.335093 2.286956 0.000000 4.806655 5.454372 5.381639 6.245573 5.994356 5.108486 5.031589 5.873634 5.134093 7.183182 2.700924 2.364900 2.441796 3.297369 1.539376 3.268731 0.000000 4.616198 5.451040 5.615355 6.251198 5.707707 5.501244 5.693185 5.991329 4.475478 6.968395 2.775393 2.902379 2.176381 3.671539 1.103729 3.031376 2.173727 0.000000 5.187114 6.269808 5.786173 6.771927 6.770092 6.275670 5.739165 5.927537 5.115160 7.518025 3.325834 3.762564 2.188004 4.771163 1.100176 2.518486 2.161800 1.777254 0.000000 5.821690 6.382460 6.463832 7.269695 6.831024 5.992912 6.100446 6.971034 6.103852 8.203967 3.712135 3.181509 3.422402 3.939414 2.196612 4.238589 1.100418 2.489012 2.548230 0.000000 5.048331 5.765229 5.314529 6.367383 6.462711 5.356168 4.814336 5.712465 5.480857 7.337950 3.074539 2.941222 2.722198 3.920191 2.168573 3.257884 1.104379 3.078391 2.453302 1.785325 0.000000 4.259851 4.540756 4.919430 5.541526 5.024360 4.028507 4.511057 5.641618 4.771736 6.529397 2.350410 1.358619 2.830769 2.046524 2.478542 3.805013 1.422633 2.799640 3.400090 2.021788 2.059138 0.000000 C9H12O 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8137,-.3445,-.4037;-2.4191,1.0345,-.4301;-2.3901,-.7792,.9196;-3.3443,.0122,.1064;-2.6519,1.4846,-1.4012;-1.9606,1.743,.2826;-1.9368,-.2969,1.801;-2.6004,-1.8439,1.0679;-1.8062,-.993,-1.2785;-4.2217,-.3807,-.4067;.2836,-.1664,-.1803;.7987,1.0881,-.1291;1.0399,-1.2836,-.2431;.3338,2.0089,-.4865;2.4928,-.9738,-.5214;.7166,-2.2676,.1121;2.8901,.1499,.4528;2.6459,-.6334,-1.5601;3.1536,-1.8376,-.3557;3.9062,.5205,.2497;2.8668,-.2415,1.4852;2.041,1.2892,.3829; 3.2700474 0.7252126 0.6503384 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -424.727828221368 -424.727828221 1 0.3982 4.201050747518e+02 -1.995409204309e+03 6.454023443870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221131798 LenY= 3221087257 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. 0.3982 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575315. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.12D+02 7.82D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 2.18D+01 6.85D-01. 66 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 8.31D-01 1.89D-01. 66 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 1.66D-02 3.04D-02. 66 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 1.89D-04 1.59D-03. 66 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 2.03D-06 1.40D-04. 66 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 1.96D-08 1.87D-05. 35 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 1.80D-10 1.19D-06. 6 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 1.44D-12 9.01D-08. 3 vectors produced by pass 9 Test12= 1.75D-14 1.45D-09 XBig12= 1.12D-14 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 506 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.172 -5.344 98.400 -4.466 -2.561 73.631 170.361 -3.425 119.647 -4.215 -1.853 86.050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.05266 0.00146 -0.00146 -0.05235 0.00005 -0.00392 -0.00339 0.00006 -0.00302 0.00371 -0.32739 0.04885 0.08069 -0.00677 -0.03395 -0.00747 0.02795 0.00492 -0.00062 0.00302 0.00160 0.01942 -29.59959 0.82214 -0.81969 -29.42571 0.10204 -8.75639 -7.56649 0.12846 -6.74112 8.29767 -184.02341 27.45766 45.35552 -15.13429 -19.08504 -16.68940 15.71007 10.99024 -1.38456 6.75205 3.57106 -5.88526 -10.56187 0.29336 -0.29249 -10.49983 0.03641 -3.12450 -2.69991 0.04584 -2.40540 2.96081 -65.66413 9.79758 16.18398 -5.40029 -6.81002 -5.95519 5.60574 3.92159 -0.49405 2.40930 1.27424 -2.10001 -9.87336 0.27424 -0.27342 -9.81536 0.03404 -2.92082 -2.52391 0.04285 -2.24860 2.76780 -61.38360 9.15889 15.12897 -5.04826 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22.968 -16.346 8.151 8.195 -15.281 7.62 7.661 4 C 13 0.0359 -0.6844 0.7282 0.9303 -0.2432 -0.2745 0.365 0.6873 0.628 -0.0056 0.0017 0.0038 -2.975 0.927 2.048 -1.062 0.331 0.731 -0.992 0.309 0.683 5 H 1 0.426 0.877 0.2224 0.6648 -0.4701 0.5806 -0.6137 0.0995 0.7833 -0.0049 0.0013 0.0036 -2.625 0.717 1.908 -0.937 0.256 0.681 -0.876 0.239 0.637 6 H 1 0.6576 0.0278 0.7528 0.7437 0.1356 -0.6547 -0.1203 0.9904 0.0685 -0.005 5.0E-4 0.0045 -2.654 0.249 2.405 -0.947 0.089 0.858 -0.885 0.083 0.802 7 H 1 0.0524 0.9009 -0.4308 0.9962 -0.0771 -0.0401 0.0693 0.4271 0.9016 -0.0056 0.0017 0.0039 -2.986 0.903 2.083 -1.066 0.322 0.743 -0.996 0.301 0.695 8 H 1 0.5253 0.6156 -0.5875 0.8505 -0.4024 0.3388 0.0279 0.6776 0.7349 -0.0023 -8.0E-4 0.003 -1.201 -0.42 1.621 -0.429 -0.15 0.578 -0.401 -0.14 0.541 9 H 1 0.7348 0.4095 0.5407 0.6783 -0.437 -0.5907 -0.0056 0.8008 -0.5989 -0.0236 0.0011 0.0225 -12.584 0.582 12.001 -4.49 0.208 4.282 -4.197 0.194 4.003 10 H 1 0.9952 0.0759 0.0609 -0.0574 -0.0475 0.9972 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-0.646 -0.118 0.763 -0.604 -0.11 0.714 17 C 13 0.4638 -0.3162 0.8276 -0.5528 0.6267 0.5493 0.6923 0.7122 -0.1159 -0.0034 0.0012 0.0023 -1.838 0.635 1.202 -0.656 0.227 0.429 -0.613 0.212 0.401 18 H 1 0.013 0.9044 -0.4266 0.1229 0.4219 0.8982 0.9923 -0.0641 -0.1057 -0.0033 -1.0E-4 0.0034 -1.764 -0.048 1.812 -0.629 -0.017 0.647 -0.588 -0.016 0.605 19 H 1 0.033 0.78 -0.6249 0.1503 0.6142 0.7747 0.9881 -0.1195 -0.097 -0.0017 -0.0016 0.0033 -0.904 -0.835 1.739 -0.323 -0.298 0.62 -0.301 -0.278 0.58 20 H 1 0.9378 0.0426 -0.3446 -0.0056 0.9942 0.1076 0.3471 -0.0989 0.9326 -0.0033 -4.0E-4 0.0037 -1.745 -0.207 1.952 -0.623 -0.074 0.697 -0.582 -0.069 0.651 21 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) PT1660.300S Thu Jun 26 20:59:52 2025 -19.27859 -10.34692 -10.34163 -10.33145 -10.31574 -10.31387 -10.31316 -10.30137 -10.29217 -10.27957 -1.15150 -1.00657 -0.89345 -0.85111 -0.77897 -0.72569 -0.71746 -0.67530 -0.65874 -0.61089 -0.60389 -0.58222 -0.55637 -0.52826 -0.50707 -0.50299 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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) 0 1-A -424.7278282 0.398221 0. 0.059402 1.176E-9 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