Gaussian 16 GINC-N6033 ZW519 F-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 45 45 248 (5D, 7F) def2SVP 78 78 78 78 78 78 C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9339,.0035,.4219;-1.4317,1.3835,-.0007;-2.5582,.9152,.7719;-3.6166,.0507,.1619;-2.9192,-.8292,-.883;-1.54,-1.1963,-.3196;-.7654,-.1254,1.5004;-1.548,1.4816,-1.0859;-.8098,2.1819,.4195;-2.6303,1.2071,1.8221;-4.4283,.6511,-.2893;-4.0809,-.5654,.9482;-2.8007,-.2677,-1.8226;-3.5118,-1.7209,-1.1327;-1.6264,-2.0386,.3836;-.8616,-1.5285,-1.1183;.8533,.0094,.1325;1.4756,-1.1019,.6017;1.4568,1.0175,-.5367;2.85,-1.2286,.012;1.1695,-1.648,1.4992;.984,1.609,-1.3243;2.7986,-1.4663,-1.0701;3.4493,-2.0042,.5087;2.9562,1.1374,-.344;3.3971,1.3655,-1.3378;3.2376,1.9708,.325;3.5592,-.0086,.2083; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545134.1.houk_pod_xgold.q/Gau-10921.inp" -scrdir="/work/9545134.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 F-TS-cyclohexadiene-O-2-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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 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 (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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 25 25 25 2 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 25 23 24 28 26 27 28 1.5266 1.5352 1.0991 1.8106 1.444 1.0959 1.0958 1.4966 1.0924 1.5338 1.1059 1.1015 1.5344 1.101 1.0995 1.1007 1.0993 1.3574 1.3521 1.5008 1.0943 1.0926 1.5166 1.1091 1.0988 1.4247 1.1109 1.1051 1.4079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 19 19 19 26 26 27 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 6 7 17 7 17 17 3 8 9 8 9 9 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 25 25 23 24 28 24 28 28 26 27 28 27 28 28 25 116.3615 115.3181 105.9404 116.2854 108.3618 90.3334 79.228 112.9324 111.5576 118.4234 118.2853 112.0142 121.4021 118.634 119.9636 106.7048 111.8241 109.2874 111.5441 110.9202 106.5947 107.2095 109.7443 112.0182 109.7943 111.9522 106.1279 110.1937 108.6905 110.088 110.3099 111.1185 106.3442 113.2442 121.4731 125.2313 110.6793 124.318 122.4312 124.5644 115.9353 118.4632 111.0361 112.424 109.2348 108.3656 109.9352 105.6987 107.1572 112.8488 114.1342 106.6031 110.3725 105.5065 115.457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 7 7 1 1 8 8 9 9 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 22 22 22 18 23 24 19 26 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 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 25 25 25 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 28 28 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 4 10 4 10 4 10 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 25 22 25 23 24 28 23 24 28 26 27 28 26 27 28 25 25 25 20 20 20 75.5257 -40.9365 -168.1483 -65.845 177.6927 50.4809 -163.9981 79.5396 -47.6721 -24.6589 -145.6461 98.2478 116.3356 -4.6516 -120.7577 -143.8314 95.1814 -20.9247 172.9671 -9.5111 -61.4863 116.0355 56.4532 -126.025 -84.43 95.7548 25.9368 -153.8784 166.7641 -13.0511 33.3411 -88.8793 153.3404 -146.8461 90.9335 -26.8468 36.8449 -82.3531 160.0336 159.2413 40.0433 -77.57 -82.0967 158.7053 41.092 -38.6605 81.3532 -160.9615 80.5054 -159.481 -41.7956 -161.8899 -41.8763 75.8091 164.1861 -33.6961 -13.2262 148.8915 -30.3078 161.5622 146.9043 -21.2257 -69.2215 169.1847 52.1839 128.2644 6.6706 -110.3302 138.5413 -104.4195 16.0238 -30.3498 86.6894 -152.8672 -58.2715 63.7989 -179.4518 23.9273 -96.8163 148.3902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 260 A 248 A 412 260 708.0817022672 28 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 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.14845 0.00100 0.00259 0.00281 0.00459 0.00569 0.00759 0.00998 0.01112 0.01427 0.01627 0.01880 0.02082 0.02759 0.03186 0.03516 0.03859 0.04018 0.04125 0.04250 0.04486 0.04653 0.05423 0.05699 0.05898 0.06037 0.06238 0.06408 0.06629 0.07019 0.07459 0.07538 0.08003 0.08581 0.09259 0.09697 0.10020 0.10062 0.10306 0.10467 0.10762 0.11337 0.11442 0.12493 0.14403 0.14586 0.17617 0.20192 0.21621 0.22839 0.25616 0.25982 0.26053 0.27933 0.28095 0.29543 0.30531 0.31385 0.31684 0.32724 0.33002 0.33497 0.33783 0.33891 0.33932 0.34100 0.34462 0.34579 0.35081 0.35315 0.35363 0.35536 0.35723 0.36232 0.36325 0.36465 0.48133 0.52587 5.551115123e-17 0.00000000e+00 Linear search 1 2 0.00000638 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 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 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 2.84869 2.89560 2.06864 3.74953 2.76249 2.07230 2.06892 2.83501 2.06390 2.89832 2.08926 2.08222 2.89780 2.08136 2.07827 2.08166 2.07765 2.56412 2.55070 2.84335 2.06748 2.06555 2.86556 2.09445 2.07581 2.68888 2.09948 2.08613 2.65486 2.06728 2.04070 1.82101 2.06564 1.81569 1.50721 1.33726 2.00519 1.97691 2.06721 2.05035 1.95062 2.10876 2.07252 2.09783 1.85597 1.96280 1.90753 1.94605 1.93003 1.86219 1.86123 1.91891 1.96160 1.91470 1.95483 1.85307 1.90878 1.89373 1.94203 1.92104 1.93841 1.85888 1.99872 2.10010 2.18434 1.93931 2.17232 2.13517 2.17464 2.02687 2.06976 1.94341 1.96371 1.89069 1.89187 1.92605 1.84581 1.86273 1.96933 1.98801 1.86388 1.92637 1.85048 2.02244 1.32756 -0.68698 -2.95803 -1.32096 2.94769 0.67664 -2.94802 1.32063 -0.95042 -0.42804 -2.52376 1.71987 2.21340 0.11768 -1.92188 -2.43852 1.74895 -0.29061 3.02034 -0.12824 -1.08477 2.04983 0.98051 -2.16807 -1.51095 1.72731 0.43148 -2.61344 2.86091 -0.18401 0.64329 -1.49140 2.72707 -2.59638 1.55212 -0.51259 0.61893 -1.45573 2.76739 2.76419 0.68952 -1.37055 -1.45010 2.75842 0.69835 -0.68955 1.38935 -2.83960 1.38786 -2.81643 -0.76219 -2.84222 -0.76332 1.29091 2.89362 -0.52997 -0.24059 2.61901 -0.50876 2.80100 2.62505 -0.34837 -1.21180 2.94341 0.90924 2.20478 0.07681 -1.95736 2.37847 -1.86283 0.24811 -0.60556 1.43633 -2.73592 -1.03118 1.10051 -3.14015 0.45277 -1.64210 2.62879 0.00000 0.00000 -0.00000 0.00000 -0.00000 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1.93931 2.17232 2.13517 2.17464 2.02687 2.06976 1.94341 1.96371 1.89069 1.89187 1.92605 1.84581 1.86273 1.96933 1.98801 1.86388 1.92637 1.85048 2.02244 1.32756 -0.68698 -2.95803 -1.32096 2.94769 0.67664 -2.94802 1.32063 -0.95042 -0.42804 -2.52376 1.71987 2.21340 0.11768 -1.92188 -2.43852 1.74895 -0.29061 3.02034 -0.12825 -1.08478 2.04982 0.98050 -2.16808 -1.51095 1.72731 0.43148 -2.61344 2.86091 -0.18401 0.64329 -1.49140 2.72707 -2.59638 1.55212 -0.51259 0.61893 -1.45573 2.76739 2.76419 0.68952 -1.37055 -1.45010 2.75842 0.69835 -0.68955 1.38935 -2.83960 1.38786 -2.81643 -0.76219 -2.84222 -0.76332 1.29091 2.89362 -0.52996 -0.24059 2.61901 -0.50876 2.80100 2.62505 -0.34837 -1.21180 2.94341 0.90924 2.20478 0.07681 -1.95736 2.37847 -1.86283 0.24811 -0.60556 1.43633 -2.73592 -1.03118 1.10051 -3.14015 0.45277 -1.64210 2.62879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.901242e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 25 25 25 2 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 25 23 24 28 26 27 28 1.5075 1.5323 1.0947 1.9842 1.4618 1.0966 1.0948 1.5002 1.0922 1.5337 1.1056 1.1019 1.5335 1.1014 1.0998 1.1016 1.0994 1.3569 1.3498 1.5046 1.0941 1.093 1.5164 1.1083 1.0985 1.4229 1.111 1.1039 1.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 19 19 19 26 26 27 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 6 7 17 7 17 17 3 8 9 8 9 9 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 25 25 23 24 28 24 28 28 26 27 28 27 28 28 25 118.4461 116.9236 104.336 118.3525 104.0312 86.3569 76.6193 114.8889 113.2687 118.4422 117.4767 111.7624 120.8229 118.7468 120.1969 106.3391 112.4602 109.2932 111.5006 110.5828 106.6957 106.6404 109.9453 112.3914 109.7043 112.0035 106.1729 109.3648 108.5029 111.2702 110.0676 111.0625 106.5061 114.5181 120.327 125.1536 111.1145 124.4647 122.3363 124.5974 116.1313 118.5887 111.3493 112.5125 108.3283 108.3959 110.3548 105.757 106.7265 112.8343 113.9044 106.7925 110.3729 106.0247 115.8775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 7 7 1 1 8 8 9 9 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 22 22 22 18 23 24 19 26 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 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 25 25 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 28 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 4 10 4 10 4 10 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 25 22 25 23 24 28 23 24 28 26 27 28 26 27 28 25 25 25 20 20 76.0635 -39.3611 -169.4827 -75.6854 168.89 38.7684 -168.9089 75.6665 -54.4551 -24.5248 -144.6009 98.5412 126.8186 6.7425 -110.1154 -139.7167 100.2072 -16.6508 173.053 -7.3476 -62.1529 117.4466 56.179 -124.2215 -86.5712 98.9677 24.722 -149.7391 163.9179 -10.5432 36.8577 -85.4509 156.2495 -148.7613 88.9301 -29.3695 35.4622 -83.4074 158.5596 158.3762 39.5065 -78.5265 -83.0846 158.0458 40.0128 -39.508 79.604 -162.6972 79.5187 -161.3693 -43.6705 -162.8472 -43.7351 73.9637 165.7922 -30.3648 -13.7849 150.0581 -29.1499 160.4856 150.4043 -19.9601 -69.4312 168.6452 52.0959 126.3245 4.4009 -112.1484 136.2761 -106.7323 14.2156 -34.6962 82.2954 -156.7567 -59.0825 63.0548 -179.9174 25.9419 -94.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0201978662 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9339,.0035,.4219;-1.4317,1.3835,-.0007;-2.5582,.9152,.7719;-3.6166,.0507,.1619;-2.9192,-.8292,-.883;-1.54,-1.1963,-.3196;-.7654,-.1254,1.5004;-1.548,1.4816,-1.0859;-.8098,2.1819,.4195;-2.6303,1.2071,1.8221;-4.4283,.6511,-.2893;-4.0809,-.5654,.9481;-2.8007,-.2677,-1.8226;-3.5118,-1.7209,-1.1327;-1.6264,-2.0386,.3836;-.8616,-1.5285,-1.1183;.8533,.0094,.1325;1.4756,-1.102,.6017;1.4568,1.0175,-.5367;2.85,-1.2286,.012;1.1695,-1.648,1.4992;.984,1.609,-1.3243;2.7986,-1.4663,-1.0701;3.4493,-2.0042,.5087;2.9562,1.1374,-.344;3.3971,1.3655,-1.3378;3.2376,1.9708,.325;3.5592,-.0086,.2083; 0.000000 1.526650 0.000000 1.895204 1.444020 0.000000 2.695673 2.564551 1.496567 0.000000 2.517423 2.808408 2.431416 1.533782 0.000000 1.535213 2.601716 2.585856 2.469682 1.534364 0.000000 1.099136 2.230231 2.197236 3.154717 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1.810565 2.669656 3.587162 4.470250 3.995789 2.717768 2.123537 3.068936 2.751013 4.052789 5.337165 5.034107 4.153482 4.863090 3.225945 2.621163 0.000000 2.657138 3.872024 4.513267 5.239560 4.646807 3.154626 2.604502 4.320287 4.004994 4.866218 6.222808 5.593104 4.985981 5.316567 3.247719 2.933010 1.357367 0.000000 2.768155 2.960476 4.224084 5.211745 4.762248 3.732111 3.223960 3.089641 2.721711 4.722781 5.901654 5.947788 4.629411 5.704497 4.437670 3.492109 1.352122 2.405868 0.000000 4.000516 5.015534 5.866980 6.593626 5.851800 4.402592 4.062374 5.281368 5.019111 6.264397 7.523112 7.025161 6.018246 6.482691 4.564246 3.891407 2.352392 1.500831 2.699440 0.000000 2.883152 4.266829 4.582007 5.251749 4.802350 3.294481 2.462122 4.884890 4.444282 4.763875 6.310315 5.389078 5.357450 5.370946 3.035511 3.315228 2.171389 1.094336 3.366385 2.282909 0.000000 3.050495 2.763766 4.174041 5.079692 4.623251 3.905100 3.747985 2.546450 2.566518 4.808868 5.593027 5.962005 4.253777 5.598039 4.799640 3.645879 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5.035891 4.214330 6.331672 7.876236 7.938125 6.763675 7.864983 6.420841 5.597947 3.108282 3.567420 2.194846 3.250229 4.366368 2.790104 3.741931 3.994814 1.103932 1.778102 0.000000 4.658629 5.277516 6.341570 7.284815 6.667490 5.342847 4.590531 5.520275 5.039231 6.716727 8.102301 7.858952 6.658394 7.433419 5.710863 4.873971 2.698848 2.373824 2.449421 1.422894 3.171465 3.411971 2.085698 2.019940 1.404894 2.072385 2.012127 0.000000 C11H16O 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 0 148.11710000000002 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2.166118 3.368652 1.093045 3.680289 4.316970 0.000000 4.480189 5.339006 6.282994 6.823478 5.824227 4.537779 4.708599 5.351846 5.520185 6.906704 7.650963 7.383946 5.776858 6.363588 4.883574 3.728950 2.737678 2.169461 2.894973 1.108338 3.044226 3.637124 0.000000 5.002853 6.071474 6.824721 7.508831 6.706111 5.233908 4.828830 6.377056 6.117703 7.215221 8.462456 7.878386 6.905414 7.232347 5.265568 4.659645 3.313311 2.176288 3.773962 1.098471 2.513151 4.770292 1.789826 0.000000 4.277769 4.505797 5.763277 6.776142 6.253929 5.138085 4.409989 4.616556 4.150918 6.195399 7.456345 7.497049 6.074994 7.135237 5.740792 4.741799 2.433977 2.842302 1.516389 2.396515 3.796170 2.253987 2.711306 3.292000 0.000000 5.008734 5.099587 6.445673 7.349974 6.702548 5.709521 5.310068 4.982828 4.804762 6.986532 7.941561 8.154577 6.360616 7.547601 6.408169 5.169910 3.220563 3.657282 2.122140 2.955453 4.688110 2.437164 2.881385 3.826185 1.110996 0.000000 4.759399 4.810663 6.056827 7.232162 6.915954 5.840279 4.743107 5.035891 4.214330 6.331672 7.876236 7.938125 6.763675 7.864983 6.420841 5.597947 3.108282 3.567420 2.194846 3.250229 4.366368 2.790104 3.741931 3.994814 1.103932 1.778102 0.000000 4.658629 5.277516 6.341570 7.284815 6.667490 5.342847 4.590531 5.520275 5.039231 6.716727 8.102301 7.858952 6.658394 7.433419 5.710863 4.873971 2.698848 2.373824 2.449421 1.422894 3.171465 3.411971 2.085698 2.019940 1.404894 2.072385 2.012127 0.000000 C11H16O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0412,-.0233,-.4976;-1.485,-1.3925,-.0493;-2.6487,-.8787,-.7697;-3.6761,-.0384,-.0705;-2.9091,.8432,.9229;-1.5757,1.1998,.2548;-.7762,.0908,-1.5536;-1.5583,-1.5211,1.0372;-.9197,-2.2051,-.5171;-2.8067,-1.1921,-1.8039;-4.445,-.6481,.4387;-4.2043,.5826,-.8118;-2.7207,.2846,1.8532;-3.4771,1.7391,1.2132;-1.7219,2.0183,-.4678;-.8477,1.5625,.9945;.9095,.0038,-.1357;1.5537,1.1027,-.6033;1.4927,-1.0129,.5338;2.9289,1.2205,-.0044;1.2515,1.6667,-1.4907;.9912,-1.6314,1.2826;2.8793,1.4703,1.0743;3.5434,1.9792,-.508;2.9944,-1.1456,.3706;3.4095,-1.3452,1.3816;3.2822,-1.9998,-.2667;3.6076,-.0154,-.1955; 2.4263283 0.4709929 0.4298531 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 1 0.7012 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548535. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.44D+02 1.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.21D+01 8.03D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 1.02D+00 1.75D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.88D-02 1.51D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 1.82D-04 1.34D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.94D-06 1.37D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.78D-08 9.65D-06. 44 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.27D-10 7.84D-07. 4 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 9.02D-13 6.81D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 7.15D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.514 13.738 118.365 14.858 -6.783 97.453 192.913 12.206 137.694 12.571 -11.834 118.796 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 C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 -0.07444 0.00525 -0.14582 0.02801 -0.01474 -0.01177 -0.01376 -0.00354 -0.00122 0.00936 -0.01686 -0.00301 0.00029 0.00036 0.00074 0.00159 -0.23508 0.12011 0.08458 -0.02126 -0.00828 -0.00835 0.00371 0.00036 -0.02874 0.01022 0.00779 0.03465 -41.84255 2.94886 -81.96659 15.74182 -8.28712 -6.61693 -30.74775 -7.90387 -2.73374 20.92826 -37.68999 -6.73432 0.64222 0.81426 1.65317 3.54712 -132.13543 67.51593 47.53930 -11.94978 -18.51503 -18.67221 8.29463 0.80101 -16.15226 22.85158 17.41745 -10.50229 -14.93046 1.05223 -29.24772 5.61707 -2.95705 -2.36109 -10.97156 -2.82030 -0.97547 7.46772 -13.44873 -2.40297 0.22916 0.29055 0.58989 1.26570 -47.14921 24.09136 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0.008152 -0.009374 0.003825 -0.044232 0.002001 0.006751 -0.005561 0.000073 0.000725 -0.000019 -0.006329 0.086899 0.160432 0.002954 0.027387 0.015276 -0.000302 -0.004406 0.007662 -0.000864 -0.003209 -0.092556 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 0.026268 -0.032029 -0.520045 0.002504 -0.005307 0.001977 -0.004481 0.001511 0.009010 -0.022343 0.002665 0.008625 0.000184 0.001473 -0.003384 -0.001257 0.003073 -0.244567 0.132913 0.008286 -0.023760 0.020449 0.000507 0.003585 0.000991 -0.001618 -0.002679 -0.060946 0.085488 0.006922 0.138957 0.006604 -0.007697 -0.003377 0.002277 -0.006183 0.001674 0.000329 0.007065 0.000019 -0.000507 0.000510 -0.000408 -0.005001 0.006441 -0.292966 0.158538 0.000408 0.007921 -0.015654 0.005813 0.000288 0.006157 0.002504 -0.002744 0.064950 0.012601 0.023671 0.175604 -0.002158 -0.016623 -0.007283 0.009231 0.002776 0.002318 -0.020938 -0.002017 0.000263 -0.002977 -0.003321 -0.001229 -0.003255 -0.130932 0.284261 0.289180 0.000554 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0.7265 -0.3958 0.8273 -0.4875 0.2793 -0.01 0.4843 0.8748 -0.012 -0.0012 0.0132 -6.415 -0.647 7.062 -2.289 -0.231 2.52 -2.14 -0.216 2.356 7 H 1 0.3253 -0.2013 0.9239 -0.0327 0.9741 0.2237 0.9451 0.1029 -0.3103 -0.0122 0.0036 0.0085 -6.485 1.93 4.555 -2.314 0.689 1.625 -2.163 0.644 1.519 8 H 1 -0.5618 0.8248 -0.063 -0.4111 -0.2123 0.8865 0.7179 0.524 0.4584 -0.0116 0.0025 0.0091 -6.184 1.331 4.853 -2.207 0.475 1.732 -2.063 0.444 1.619 9 H 1 0.0863 0.34 0.9364 0.5761 0.7498 -0.3253 0.8128 -0.5676 0.1312 -0.0518 0.0034 0.0484 -27.64 1.837 25.804 -9.863 0.655 9.207 -9.22 0.613 8.607 10 H 1 0.8188 -0.2481 -0.5176 0.2649 0.9633 -0.0427 0.5092 -0.1022 0.8545 -0.0101 0.0037 0.0065 -5.411 1.968 3.443 -1.931 0.702 1.228 -1.805 0.656 1.148 11 H 1 0.7143 -0.6998 0.0091 0.6947 0.7074 -0.1306 0.085 0.0996 0.9914 -0.012 0.0052 0.0068 -6.405 2.788 3.617 -2.285 0.995 1.291 -2.136 0.93 1.206 12 H 1 0.0379 0.3457 0.9376 -0.1906 0.9235 -0.3329 0.9809 0.1661 -0.1009 -0.0067 0.0024 0.0043 -3.564 1.285 2.278 -1.272 0.459 0.813 -1.189 0.429 0.76 13 H 1 -0.1932 0.8189 0.5404 0.4678 -0.4073 0.7844 0.8625 0.4043 -0.3044 -0.0051 0.0021 0.003 -2.743 1.121 1.622 -0.979 0.4 0.579 -0.915 0.374 0.541 14 H 1 0.258 0.9529 0.1591 -0.0284 -0.1571 0.9872 0.9657 -0.2592 -0.0135 -0.0073 9.0E-4 0.0064 -3.893 0.498 3.396 -1.389 0.178 1.212 -1.299 0.166 1.133 15 H 1 0.4009 0.6741 0.6203 -0.4804 0.7313 -0.4843 0.7801 0.1039 -0.617 -0.0068 -1.0E-4 0.0069 -3.622 -0.034 3.656 -1.292 -0.012 1.305 -1.208 -0.011 1.22 16 H 1 0.9868 -0.0815 -0.1396 0.1617 0.508 0.8461 -0.002 0.8575 -0.5144 -0.1282 -0.0837 0.2119 -17.208 -11.233 28.441 -6.14 -4.008 10.148 -5.74 -3.747 9.487 17 C 13 0.5138 0.828 -0.2245 0.6595 -0.2139 0.7206 -0.5486 0.5184 0.656 -0.2909 -0.2656 0.5565 -39.038 -35.643 74.681 -13.93 -12.718 26.648 -13.022 -11.889 24.911 18 C 13 -0.5968 0.7427 -0.3038 0.733 0.3506 -0.5829 0.3264 0.5705 0.7536 -0.2351 -0.2129 0.448 -31.55 -28.568 60.118 -11.258 -10.194 21.452 -10.524 -9.529 20.053 19 C 13 0.8477 -0.5304 -0.0038 -0.0707 -0.1202 0.9902 0.5257 0.8392 0.1394 -0.0107 0.0029 0.0078 -1.434 0.383 1.051 -0.512 0.137 0.375 -0.478 0.128 0.351 20 C 13 0.7743 0.6304 0.0548 -0.5588 0.6405 0.5268 0.297 -0.4385 0.8482 -0.0383 2.0E-4 0.0381 -20.461 0.108 20.353 -7.301 0.039 7.262 -6.825 0.036 6.789 21 H 1 0.8404 -0.5051 0.1964 0.2702 0.7047 0.6561 -0.4698 -0.4983 0.7287 -0.0311 2.0E-4 0.0309 -16.574 0.11 16.464 -5.914 0.039 5.875 -5.528 0.037 5.492 22 H 1 -0.6842 -0.1135 0.7204 -0.2519 0.9638 -0.0874 0.6844 0.2413 0.6881 -0.0061 1.0E-4 0.006 -3.232 0.03 3.202 -1.153 0.011 1.143 -1.078 0.01 1.068 23 H 1 0.102 -0.3655 0.9252 -0.4035 0.8349 0.3743 0.9093 0.4115 0.0623 -0.0048 -0.0023 0.0071 -2.566 -1.206 3.772 -0.916 -0.43 1.346 -0.856 -0.402 1.258 24 H 1 0.9521 -0.0792 -0.2954 0.0992 0.9936 0.0533 0.2893 -0.0801 0.9539 -0.0124 0.0028 0.0096 -1.666 0.377 1.289 -0.595 0.135 0.46 -0.556 0.126 0.43 25 C 13 -0.077 0.75 0.6569 -0.5623 -0.5768 0.5926 0.8234 -0.3237 0.4661 -0.003 -0.0017 0.0047 -1.591 -0.9 2.49 -0.568 -0.321 0.889 -0.531 -0.3 0.831 26 H 1 0.4444 0.0978 0.8905 0.5304 0.7724 -0.3495 0.7219 -0.6276 -0.2914 -0.0045 -5.0E-4 0.005 -2.404 -0.273 2.677 -0.858 -0.098 0.955 -0.802 -0.091 0.893 27 H 1 -1.24634414e+00 1.48217365e-02 1.46080311e-01 2.40513608e+02 1.37384047e+01 1.18365395e+02 1.48583441e+01 -6.78297870e+00 9.74528679e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8 0.054141837 0.000991361 -0.014278180 0.007190780 -0.010758248 0.003119821 -0.035720344 0.015153090 0.011108923 0.001161742 0.001367426 0.000223838 -0.000405430 -0.000744711 0.000734043 -0.001392316 -0.000414099 -0.000321510 -0.005250874 0.000854710 0.000221424 -0.000715590 0.000876706 -0.000261234 -0.002217649 0.000643482 0.000170020 -0.000971607 0.000469861 -0.000344483 -0.000989731 -0.000672899 -0.000949900 -0.000259232 -0.000479938 -0.000098157 0.000189256 -0.000028997 -0.000154119 0.000168037 -0.000308257 -0.000130738 -0.000338589 -0.000291624 0.000102639 -0.000479148 0.000103307 -0.000316172 -0.043613128 -0.000706485 0.001877696 0.017524181 -0.002555714 0.003195823 0.014225128 -0.000162521 -0.002987347 0.005438576 -0.001785550 0.003829462 -0.002235577 -0.002447572 -0.002610591 -0.001851369 0.003202696 0.003521064 -0.000455873 -0.000545198 0.000548211 0.000719191 0.000095394 -0.000670414 -0.000405763 -0.000777179 -0.005096993 0.001294375 -0.000107451 0.000216901 -0.001806753 0.000439333 -0.000795334 -0.002944130 -0.001410924 0.000145306 0.054141837 0.009490873 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3290 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548535. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.74D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.78D+01 6.56D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 1.13D+00 2.12D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 2.35D-02 2.25D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.34D-04 1.64D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.54D-06 1.53D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 2.57D-08 1.30D-05. 43 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.93D-10 1.40D-06. 4 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.38D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 1.09D-14 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4150 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548535. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.61D+02 9.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.58D+01 6.12D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 1.06D+00 2.03D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 2.14D-02 1.78D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.12D-04 1.49D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.22D-06 1.39D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 2.20D-08 1.48D-05. 42 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.63D-10 1.12D-06. 4 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.19D-12 8.46D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 9.36D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4248 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548535. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.60D+02 9.81D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.56D+01 6.14D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 1.06D+00 2.02D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 2.12D-02 1.77D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.11D-04 1.47D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.20D-06 1.36D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 2.18D-08 1.46D-05. 42 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.61D-10 1.09D-06. 4 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.17D-12 8.50D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 9.20D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -503.145489107333 -503.209487067695 -0.063997960362 -503.282256040632 -0.072768972937 -503.297615850267 -0.015359809635 -503.299772101770 -0.002156251503 -503.301293373901 -0.001521272131 -503.301624051935 -0.000330678034 -503.301771913936 -0.000147862002 -503.301876485710 -0.000104571773 -503.301956889230 -0.000080403521 -503.302008753565 -0.000051864334 -503.302025748333 -0.000016994769 -503.302032062586 -0.000006314252 -503.302033845362 -0.000001782776 -503.302034034980 -0.000000189618 -503.302034054212 -0.000000019232 -503.302034056502 -0.000000002290 -503.302034057026 -0.000000000524 -503.302034057154 -0.000000000128 -503.302034057185 -0.000000000031 -503.302034057199 -0.000000000014 -503.302034057208 -0.000000000009 -503.302034057 22 0.4249 4.976608799775e+02 -2.570315922601e+03 8.674755047472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.4249 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548535. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.60D+02 9.81D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.56D+01 6.14D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 1.06D+00 2.02D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 2.12D-02 1.77D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.11D-04 1.47D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.20D-06 1.36D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 2.18D-08 1.46D-05. 42 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.61D-10 1.08D-06. 4 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.17D-12 8.49D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 9.19D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.985 13.692 119.054 13.402 -7.231 97.709 204.642 15.571 139.232 13.838 -12.446 119.547 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 C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 -0.05427 -0.00322 -0.09490 0.01570 -0.00812 -0.01318 -0.01096 -0.00203 -0.00055 0.00546 -0.01031 -0.00162 0.00012 0.00027 0.00079 0.00187 -0.27280 0.08758 0.06550 -0.02200 -0.00751 -0.00798 0.00293 0.00005 -0.02981 0.00878 0.00620 0.02548 -30.50475 -1.80776 -53.34180 8.82575 -4.56700 -7.40567 -24.49371 -4.53376 -1.22711 12.20719 -23.03436 -3.61616 0.27725 0.60485 1.77407 4.18095 -153.33831 49.22561 36.81496 -12.36833 -16.77936 -17.83915 6.55058 0.11107 -16.75406 19.63112 13.86178 -7.72377 -10.88485 -0.64505 -19.03368 3.14925 -1.62962 -2.64253 -8.73997 -1.61776 -0.43786 4.35583 -8.21923 -1.29033 0.09893 0.21582 0.63303 1.49187 -54.71492 17.56492 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0.464 16 0.972 1.005 0.428 0.219990e-94 -94.657597 -217.957171 0.380802e+18 17.580700 40.481057 0.372115e+04 3.570677 8.221788 0.100000e+01 0.000000 0.000000 0.826412e+08 7.917197 18.230019 0.123830e+07 6.092826 14.029250 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2566 -0.0860 0.3371 3.2752 -79.0938 -70.7088 -71.8755 -0.0269 2.6185 -1.4645 -5.2011 3.1839 2.0172 -0.0269 2.6185 -1.4645 -37.6439 0.2301 -2.1796 12.5904 4.9486 7.7206 0.7325 -1.2148 -1.4716 -2.9883 -2951.4085 -538.5912 -243.9680 -4.7532 25.8131 -8.5473 -3.3308 4.1886 -1.8448 -520.5950 -498.6921 -123.6905 -8.2970 -4.8529 4.1911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -503.3020341 0.424876 0. 0.063612 8.511E-9 4.987E-7 0.2440135 0.2554772 -503.0465569 -503.0456127 -503.0962422 C01 [X(C11H16O1)] -1.2820566 0.041852 -0.1221813 0.3536566 -0.0920807 -0.0861862 0.5331011 -0.1125087 -0.0034846 -0.137524 0.1241051 0.0509021 0.5950156 -0.1493649 -0.0648805 -0.5994915 0.1250873 0.0561982 -0.0128393 -0.0530399 0.0368491 -1.1163248 0.3237766 0.1996637 -0.0182917 -0.0702203 0.0262928 0.7243265 -0.1087687 0.0325127 0.1064764 -0.0407656 0.0288577 0.352321 0.0510601 -0.1088893 0.0007444 -0.1013268 0.0478593 -0.0049654 0.0147069 -0.0267828 -0.0577816 0.0985709 -0.0325395 0.0530905 0.0067835 0.080644 0.0068865 0.0241539 -0.0297719 0.0865681 0.1223758 0.0079189 -0.040795 0.0233722 0.101872 0.0692509 0.0018137 -0.0202532 0.036312 -0.0272871 -0.0038222 -0.1081008 -0.0181542 -0.0095863 0.0483021 -0.004787 0.0052539 0.1158091 0.0400637 -0.0093688 -0.0403489 0.055411 -0.0719358 -0.0253585 -0.0846575 -0.0150947 0.0107812 -0.0247281 -0.0239321 -0.0549262 -0.016051 0.0434081 -0.0818386 -0.0188608 0.0028208 0.052392 0.0530985 -0.0512192 -0.0319941 -0.0520241 -0.0460261 -0.235147 0.0697417 -0.0334192 -0.0214006 0.0101012 0.0482267 -0.2514922 0.0567094 0.0323404 -0.0269719 -0.029232 0.0464769 -0.1432788 -0.014086 0.0616788 0.0750656 0.0437133 -0.0514812 0.021975 0.0018463 0.0482542 0.0260675 -0.0083347 0.0938508 0.0044351 0.05215 -0.0815391 -0.0155647 -0.0778578 -0.0489122 -0.1230793 -0.0617912 -0.0787343 -0.0637154 -0.0429352 0.0409227 0.0073089 -0.0340757 -0.0113292 -0.0257517 -0.0711616 0.0553301 0.0033134 0.0851311 -0.0396498 -0.0339857 0.0806306 0.0761056 0.0106876 -0.0004324 -0.0209436 0.014849 -0.043356 -0.0148138 -0.587163 0.2191946 0.031242 -0.1319983 0.3113767 -0.1269623 -0.0364287 0.0557835 -0.1671962 0.4519365 -0.123597 -0.1758179 0.3447267 -0.4383661 -0.0788202 0.076407 -0.3242619 0.0260415 0.5055951 -0.1446342 0.0184989 -0.0741583 -0.3327493 -0.0757721 -0.058217 -0.1348392 -0.0604844 1.0158859 -0.0456485 0.042382 -0.0831325 0.6182553 0.1243915 -0.1175227 0.1910021 0.3126245 -0.0967926 0.0244574 0.0911294 -0.1137096 0.1069537 0.0670187 -0.0481253 0.1736871 -0.0126333 -0.0519837 0.0626132 -0.0440051 0.1425991 0.0617825 0.0461564 0.103313 0.1080354 0.0054123 -0.0424681 -0.0004124 -0.0221499 -0.0667913 0.0092084 0.0056403 0.109606 -0.1394391 -0.1676148 -0.0335201 0.0963136 -0.043084 0.0863128 -0.0666917 0.0444043 -0.0809531 0.0728868 0.0378767 0.4658528 -0.0651637 -0.0136235 -0.0339996 0.499712 -0.0159781 -0.050566 -0.0342008 0.4222524 -0.0548928 -0.0448768 0.0774111 -0.0584776 -0.0180888 0.0237615 0.106567 0.095125 -0.1603097 -0.1190374 -0.0744256 0.0233439 -0.0380962 -0.0901559 -0.0616374 -0.145786 -0.1126339 0.0125811 -1.1221281 0.1111915 -0.0561297 -0.2082394 -0.7710442 0.0312345 0.0076172 0.0371353 -0.4008286 234.5886252|-14.416858|119.254786|-14.5842552|-6.9859416|97.9037966 0.000000069 -0.000000124 0.000000097 0.000000218 0.000000148 0.000000731 0.000000179 0.000000022 0.000000561 0.000000035 0.000000492 0.000000283 -0.000000180 0.000000805 -0.000000137 -0.000000222 0.000000289 -0.000000445 0.000000101 -0.000000642 0.000000003 0.000000178 0.000000632 0.000000796 0.000000415 -0.000000157 0.000001052 0.000000344 -0.000000435 0.000000722 0.000000101 0.000000833 0.000000619 -0.000000018 0.000000248 0.000000036 -0.000000173 0.000001196 0.000000073 -0.000000355 0.000001044 -0.000000531 -0.000000286 0.000000000 -0.000000785 -0.000000314 0.000000513 -0.000000642 0.000000070 -0.000000524 0.000000106 -0.000000214 -0.000000454 -0.000000708 0.000000188 0.000000053 0.000000222 -0.000000205 -0.000000550 -0.000000776 -0.000000172 -0.000000942 -0.000000868 0.000000204 0.000000316 0.000000629 -0.000000308 -0.000000054 -0.000000875 -0.000000288 -0.000000860 -0.000001157 0.000000167 -0.000000390 0.000000331 0.000000111 -0.000000012 0.000000323 0.000000359 -0.000000735 0.000000617 -0.000000004 -0.000000712 -0.000000276 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0331,.0256,.5061;-1.4722,1.3984,.0644;-2.633,.89,.7931;-3.6712,.0574,.1004;-2.9176,-.8266,-.9011;-1.581,-1.1927,-.2446;-.7602,-.0925,1.5596;-1.5535,1.5299,-1.0212;-.8981,2.2065,.5293;-2.7808,1.202,1.8292;-4.4405,.6729,-.4012;-4.1971,-.562,.8446;-2.7333,-.267,-1.8317;-3.4933,-1.7184,-1.1887;-1.7263,-2.0119,.4773;-.8612,-1.5581,-.991;.9145,-.0125,.1284;1.5557,-1.1163,.5883;1.4983,1.0021,-.5436;2.9254,-1.2411,-.022;1.2574,-1.6805,1.4769;.9946,1.6253,-1.287;2.8655,-1.4882,-1.1007;3.5393,-2.0046,.475;3.0021,1.1254,-.3923;3.4102,1.3247,-1.4062;3.3003,1.9764,.2445;3.613,-.0097,.1663; Gaussian 16 GINC-N6033 ZW519 F-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 78 C1[X(C11H16O)] 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0331,.0256,.5061;-1.4722,1.3984,.0644;-2.633,.89,.7931;-3.6712,.0574,.1004;-2.9176,-.8266,-.9011;-1.581,-1.1927,-.2446;-.7602,-.0925,1.5596;-1.5535,1.5299,-1.0212;-.8981,2.2065,.5293;-2.7808,1.202,1.8292;-4.4405,.6729,-.4012;-4.1971,-.562,.8446;-2.7333,-.267,-1.8317;-3.4933,-1.7184,-1.1887;-1.7263,-2.0119,.4773;-.8612,-1.5581,-.991;.9145,-.0125,.1284;1.5557,-1.1163,.5883;1.4983,1.0021,-.5436;2.9254,-1.2411,-.022;1.2574,-1.6805,1.4769;.9946,1.6253,-1.287;2.8655,-1.4882,-1.1007;3.5393,-2.0046,.475;3.0021,1.1254,-.3923;3.4102,1.3247,-1.4062;3.3003,1.9764,.2445;3.613,-.0097,.1663; F-TS-cyclohexadiene-O-2-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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 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 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9545134.1.houk_pod_xgold.q/Gau-10922.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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 25 25 25 2 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 25 23 24 28 26 27 28 1.5075 1.5323 1.0947 1.9842 1.4618 1.0966 1.0948 1.5002 1.0922 1.5337 1.1056 1.1019 1.5335 1.1014 1.0998 1.1016 1.0994 1.3569 1.3498 1.5046 1.0941 1.093 1.5164 1.1083 1.0985 1.4229 1.111 1.1039 1.4049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 19 19 19 26 26 27 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 6 7 17 7 17 17 3 8 9 8 9 9 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 25 25 23 24 28 24 28 28 26 27 28 27 28 28 25 118.4461 116.9236 104.336 118.3525 104.0312 86.3569 76.6193 114.8889 113.2687 118.4422 117.4767 111.7624 120.8229 118.7468 120.1969 106.3391 112.4602 109.2932 111.5006 110.5828 106.6957 106.6404 109.9453 112.3914 109.7043 112.0035 106.1729 109.3648 108.5029 111.2702 110.0676 111.0625 106.5061 114.5181 120.327 125.1536 111.1145 124.4647 122.3363 124.5974 116.1313 118.5887 111.3493 112.5125 108.3283 108.3959 110.3548 105.757 106.7265 112.8343 113.9044 106.7925 110.3729 106.0247 115.8775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 7 7 1 1 8 8 9 9 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 22 22 22 18 23 24 19 26 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 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 25 25 25 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 28 28 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 4 10 4 10 4 10 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 25 22 25 23 24 28 23 24 28 26 27 28 26 27 28 25 25 25 20 20 20 76.0635 -39.3611 -169.4827 -75.6854 168.89 38.7684 -168.9089 75.6665 -54.4551 -24.5248 -144.6009 98.5412 126.8186 6.7425 -110.1154 -139.7167 100.2072 -16.6508 173.053 -7.3476 -62.1529 117.4466 56.179 -124.2215 -86.5712 98.9677 24.722 -149.7391 163.9179 -10.5432 36.8577 -85.4509 156.2495 -148.7613 88.9301 -29.3695 35.4622 -83.4074 158.5596 158.3762 39.5065 -78.5265 -83.0846 158.0458 40.0128 -39.508 79.604 -162.6972 79.5187 -161.3693 -43.6705 -162.8472 -43.7351 73.9637 165.7922 -30.3648 -13.7849 150.0581 -29.1499 160.4856 150.4043 -19.9601 -69.4312 168.6452 52.0959 126.3245 4.4009 -112.1484 136.2761 -106.7323 14.2156 -34.6962 82.2954 -156.7567 -59.0825 63.0548 -179.9174 25.9419 -94.0853 150.6183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.14845 0.00100 0.00259 0.00281 0.00459 0.00569 0.00759 0.00998 0.01112 0.01427 0.01627 0.01880 0.02082 0.02759 0.03186 0.03516 0.03859 0.04018 0.04125 0.04250 0.04486 0.04653 0.05423 0.05699 0.05898 0.06037 0.06238 0.06408 0.06629 0.07019 0.07459 0.07538 0.08003 0.08581 0.09259 0.09697 0.10020 0.10062 0.10306 0.10467 0.10762 0.11337 0.11442 0.12493 0.14403 0.14586 0.17617 0.20192 0.21621 0.22839 0.25616 0.25982 0.26053 0.27933 0.28095 0.29543 0.30531 0.31385 0.31684 0.32724 0.33002 0.33497 0.33783 0.33891 0.33932 0.34100 0.34462 0.34579 0.35081 0.35315 0.35363 0.35536 0.35723 0.36232 0.36325 0.36465 0.48133 0.52587 R4 A7 D2 D10 D27 1 -0.60302 0.31144 -0.16407 0.16271 0.16050 A36 D1 A22 D6 D31 Angle between quadratic step and forces= 79.79 degrees. 1 2 0.00000577 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 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 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 2.84869 2.89560 2.06864 3.74953 2.76249 2.07230 2.06892 2.83501 2.06390 2.89832 2.08926 2.08222 2.89780 2.08136 2.07827 2.08166 2.07765 2.56412 2.55070 2.84335 2.06748 2.06555 2.86556 2.09445 2.07581 2.68888 2.09948 2.08613 2.65486 2.06728 2.04070 1.82101 2.06564 1.81569 1.50721 1.33726 2.00519 1.97691 2.06721 2.05035 1.95062 2.10876 2.07252 2.09783 1.85597 1.96280 1.90753 1.94605 1.93003 1.86219 1.86123 1.91891 1.96160 1.91470 1.95483 1.85307 1.90878 1.89373 1.94203 1.92104 1.93841 1.85888 1.99872 2.10010 2.18434 1.93931 2.17232 2.13517 2.17464 2.02687 2.06976 1.94341 1.96371 1.89069 1.89187 1.92605 1.84581 1.86273 1.96933 1.98801 1.86388 1.92637 1.85048 2.02244 1.32756 -0.68698 -2.95803 -1.32096 2.94769 0.67664 -2.94802 1.32063 -0.95042 -0.42804 -2.52376 1.71987 2.21340 0.11768 -1.92188 -2.43852 1.74895 -0.29061 3.02034 -0.12824 -1.08477 2.04983 0.98051 -2.16807 -1.51095 1.72731 0.43148 -2.61344 2.86091 -0.18401 0.64329 -1.49140 2.72707 -2.59638 1.55212 -0.51259 0.61893 -1.45573 2.76739 2.76419 0.68952 -1.37055 -1.45010 2.75842 0.69835 -0.68955 1.38935 -2.83960 1.38786 -2.81643 -0.76219 -2.84222 -0.76332 1.29091 2.89362 -0.52997 -0.24059 2.61901 -0.50876 2.80100 2.62505 -0.34837 -1.21180 2.94341 0.90924 2.20478 0.07681 -1.95736 2.37847 -1.86283 0.24811 -0.60556 1.43633 -2.73592 -1.03118 1.10051 -3.14015 0.45277 -1.64210 2.62879 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.84869 2.89560 2.06864 3.74953 2.76249 2.07230 2.06892 2.83501 2.06390 2.89832 2.08926 2.08222 2.89780 2.08136 2.07827 2.08166 2.07765 2.56412 2.55070 2.84335 2.06748 2.06555 2.86556 2.09445 2.07581 2.68888 2.09948 2.08613 2.65486 2.06728 2.04070 1.82101 2.06564 1.81569 1.50721 1.33726 2.00519 1.97691 2.06721 2.05035 1.95062 2.10876 2.07252 2.09783 1.85597 1.96280 1.90753 1.94605 1.93003 1.86219 1.86123 1.91891 1.96160 1.91470 1.95483 1.85307 1.90878 1.89373 1.94203 1.92104 1.93841 1.85888 1.99872 2.10010 2.18434 1.93931 2.17232 2.13517 2.17464 2.02687 2.06976 1.94341 1.96371 1.89069 1.89187 1.92605 1.84581 1.86273 1.96933 1.98801 1.86388 1.92637 1.85048 2.02244 1.32756 -0.68698 -2.95803 -1.32096 2.94769 0.67664 -2.94802 1.32063 -0.95042 -0.42804 -2.52376 1.71987 2.21340 0.11768 -1.92188 -2.43852 1.74895 -0.29061 3.02034 -0.12825 -1.08478 2.04982 0.98050 -2.16808 -1.51095 1.72731 0.43148 -2.61344 2.86091 -0.18401 0.64329 -1.49140 2.72707 -2.59638 1.55212 -0.51259 0.61893 -1.45573 2.76739 2.76419 0.68952 -1.37055 -1.45010 2.75842 0.69835 -0.68955 1.38935 -2.83960 1.38786 -2.81643 -0.76219 -2.84222 -0.76332 1.29091 2.89362 -0.52996 -0.24059 2.61901 -0.50876 2.80100 2.62505 -0.34837 -1.21180 2.94341 0.90924 2.20478 0.07681 -1.95736 2.37846 -1.86283 0.24811 -0.60556 1.43633 -2.73592 -1.03118 1.10051 -3.14015 0.45277 -1.64210 2.62879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.864520e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 18 18 19 19 20 20 20 25 25 25 2 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 21 22 25 23 24 28 26 27 28 1.5075 1.5323 1.0947 1.9842 1.4618 1.0966 1.0948 1.5002 1.0922 1.5337 1.1056 1.1019 1.5335 1.1014 1.0998 1.1016 1.0994 1.3569 1.3498 1.5046 1.0941 1.093 1.5164 1.1083 1.0985 1.4229 1.111 1.1039 1.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 8 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 18 17 17 20 17 17 22 18 18 18 23 23 24 19 19 19 26 26 27 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 6 7 17 7 17 17 3 8 9 8 9 9 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 19 20 21 21 22 25 25 23 24 28 24 28 28 26 27 28 27 28 28 25 118.4461 116.9236 104.336 118.3525 104.0312 86.3569 76.6193 114.8889 113.2687 118.4422 117.4767 111.7624 120.8229 118.7468 120.1969 106.3391 112.4602 109.2932 111.5006 110.5828 106.6957 106.6404 109.9453 112.3914 109.7043 112.0035 106.1729 109.3648 108.5029 111.2702 110.0676 111.0625 106.5061 114.5181 120.327 125.1536 111.1145 124.4647 122.3363 124.5974 116.1313 118.5887 111.3493 112.5125 108.3283 108.3959 110.3548 105.757 106.7265 112.8343 113.9044 106.7925 110.3729 106.0247 115.8775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 7 7 1 1 8 8 9 9 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 19 19 1 1 18 18 17 17 17 21 21 21 17 17 17 22 22 22 18 23 24 19 26 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 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 25 25 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 28 28 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 18 19 4 10 4 10 4 10 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 22 25 22 25 23 24 28 23 24 28 26 27 28 26 27 28 25 25 25 20 20 76.0635 -39.3611 -169.4827 -75.6854 168.89 38.7684 -168.9089 75.6665 -54.4551 -24.5248 -144.6009 98.5412 126.8186 6.7425 -110.1154 -139.7167 100.2072 -16.6508 173.053 -7.3476 -62.1529 117.4466 56.179 -124.2215 -86.5712 98.9677 24.722 -149.7391 163.9179 -10.5432 36.8577 -85.4509 156.2495 -148.7613 88.9301 -29.3695 35.4622 -83.4074 158.5596 158.3762 39.5065 -78.5265 -83.0846 158.0458 40.0128 -39.508 79.604 -162.6972 79.5187 -161.3693 -43.6705 -162.8472 -43.7351 73.9637 165.7922 -30.3648 -13.7849 150.0581 -29.1499 160.4856 150.4043 -19.9601 -69.4312 168.6452 52.0959 126.3245 4.4009 -112.1484 136.2761 -106.7323 14.2156 -34.6962 82.2954 -156.7567 -59.0825 63.0548 -179.9174 25.9419 -94.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 260 A 248 A 248 412 260 45 45 701.8973801260 28 28 28 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 -0.0198763071 0.000000 1.507461 0.000000 1.841055 1.461848 0.000000 2.669317 2.575868 1.500223 0.000000 2.501519 2.823418 2.428492 1.533722 0.000000 1.532287 2.611679 2.553647 2.459830 1.533450 0.000000 1.094677 2.228266 2.249545 3.259704 3.353826 2.267015 0.000000 2.206003 1.096613 2.206030 2.812615 2.725422 2.831279 3.149944 0.000000 2.185188 1.094826 2.193745 3.534408 3.914503 3.552383 2.523046 1.814240 0.000000 2.487841 2.205801 1.092168 2.256489 3.404180 3.387494 2.414834 3.120711 2.498585 0.000000 3.585089 3.090963 2.177231 1.105591 2.194903 3.417877 4.239748 3.074662 3.970618 2.830097 0.000000 3.235882 3.446288 2.134739 1.101863 2.180515 2.903164 3.541752 3.853039 4.318183 2.467205 1.770985 0.000000 2.905443 2.821208 2.870200 2.172070 1.101408 2.168752 3.927412 2.297301 3.880755 3.944955 2.417488 3.064700 0.000000 3.459255 3.920374 3.386882 2.201564 1.099775 2.196514 4.203181 3.787068 5.009063 4.259625 2.689901 2.442758 1.759940 0.000000 2.152368 3.444558 3.056596 2.864739 2.173511 1.101568 2.405998 3.849631 4.299202 3.642669 3.917529 2.888260 3.064347 2.446266 0.000000 2.186085 3.198139 3.509374 3.420141 2.184507 1.099448 2.943467 3.164785 4.060164 4.388312 4.258756 3.935779 2.424564 2.644408 1.763642 0.000000 1.984166 2.773187 3.720343 4.586247 4.050536 2.785510 2.204360 3.129091 2.893116 4.245331 5.424545 5.190648 4.148817 4.906420 3.330598 2.606685 0.000000 2.830633 3.970654 4.648966 5.379245 4.723623 3.246307 2.712028 4.388614 4.131072 5.071501 6.335234 5.785160 4.997332 5.386376 3.403847 2.920764 1.356872 0.000000 2.909192 3.057872 4.343671 5.294433 4.792910 3.793222 3.274523 3.133732 2.888743 4.897061 5.949643 6.067240 4.601793 5.721315 4.530417 3.510287 1.349771 2.402497 0.000000 4.189589 5.129593 6.008487 6.724281 5.923261 4.512130 4.171818 5.360705 5.177747 6.477374 7.619952 7.207087 6.020367 6.541323 4.741488 3.921445 2.361340 1.504636 2.709333 0.000000 3.016479 4.350251 4.712763 5.404222 4.879966 3.355261 2.568854 4.944478 4.544500 4.973915 6.444494 5.603751 5.373086 5.447560 3.164058 3.254821 2.172148 1.094062 3.366993 2.285154 0.000000 3.144138 2.821818 4.245817 5.113956 4.633107 3.957414 3.759400 2.563677 2.686843 4.913585 5.588535 6.023419 4.216021 5.597412 4.872917 3.696714 2.166118 3.368652 1.093045 3.680289 4.316970 0.000000 4.480189 5.339006 6.282994 6.823478 5.824227 4.537779 4.708599 5.351846 5.520185 6.906704 7.650963 7.383946 5.776858 6.363588 4.883574 3.728950 2.737678 2.169461 2.894973 1.108338 3.044226 3.637124 0.000000 5.002853 6.071474 6.824721 7.508831 6.706111 5.233908 4.828830 6.377056 6.117703 7.215221 8.462456 7.878386 6.905414 7.232347 5.265568 4.659645 3.313311 2.176288 3.773962 1.098471 2.513151 4.770292 1.789826 0.000000 4.277769 4.505797 5.763277 6.776142 6.253929 5.138085 4.409989 4.616556 4.150918 6.195399 7.456345 7.497049 6.074994 7.135237 5.740792 4.741799 2.433977 2.842302 1.516389 2.396515 3.796170 2.253987 2.711306 3.292000 0.000000 5.008734 5.099587 6.445673 7.349974 6.702548 5.709521 5.310068 4.982828 4.804762 6.986532 7.941561 8.154577 6.360616 7.547601 6.408169 5.169910 3.220563 3.657282 2.122140 2.955453 4.688110 2.437164 2.881385 3.826185 1.110996 0.000000 4.759399 4.810663 6.056827 7.232162 6.915954 5.840279 4.743107 5.035891 4.214330 6.331672 7.876236 7.938125 6.763675 7.864983 6.420841 5.597947 3.108282 3.567420 2.194846 3.250229 4.366368 2.790104 3.741931 3.994814 1.103932 1.778102 0.000000 4.658629 5.277516 6.341570 7.284815 6.667490 5.342847 4.590531 5.520275 5.039231 6.716727 8.102301 7.858952 6.658394 7.433419 5.710863 4.873971 2.698848 2.373824 2.449421 1.422894 3.171465 3.411971 2.085698 2.019940 1.404894 2.072385 2.012127 0.000000 C11H16O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0412,-.0233,-.4976;-1.485,-1.3925,-.0493;-2.6487,-.8787,-.7697;-3.6761,-.0384,-.0705;-2.9091,.8432,.9229;-1.5757,1.1998,.2548;-.7762,.0908,-1.5536;-1.5583,-1.5211,1.0372;-.9197,-2.2051,-.5171;-2.8067,-1.1921,-1.8039;-4.445,-.6481,.4387;-4.2043,.5826,-.8118;-2.7207,.2846,1.8532;-3.4771,1.7391,1.2132;-1.7219,2.0183,-.4678;-.8477,1.5625,.9945;.9095,.0038,-.1357;1.5537,1.1027,-.6033;1.4927,-1.0129,.5338;2.9289,1.2205,-.0044;1.2515,1.6667,-1.4907;.9912,-1.6314,1.2826;2.8793,1.4703,1.0743;3.5434,1.9792,-.508;2.9944,-1.1456,.3706;3.4095,-1.3452,1.3816;3.2822,-1.9998,-.2667;3.6076,-.0154,-.1955; 2.4263283 0.4709929 0.4298531 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -503.302034057207 -503.302034057 1 0.4249 4.976608805760e+02 -2.570315920382e+03 8.674755019300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.4249 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548535. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.60D+02 9.81D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.56D+01 6.14D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 1.06D+00 2.02D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 2.12D-02 1.77D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 2.11D-04 1.47D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 2.20D-06 1.36D-04. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 2.18D-08 1.46D-05. 42 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.61D-10 1.08D-06. 4 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 1.17D-12 8.49D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 9.19D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.34D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.985 13.692 119.054 13.402 -7.231 97.709 204.642 15.571 139.232 13.838 -12.446 119.547 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 C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 -0.05427 -0.00322 -0.09490 0.01570 -0.00812 -0.01318 -0.01096 -0.00203 -0.00055 0.00546 -0.01031 -0.00162 0.00012 0.00027 0.00079 0.00187 -0.27280 0.08758 0.06550 -0.02200 -0.00751 -0.00798 0.00293 0.00005 -0.02981 0.00878 0.00620 0.02548 -30.50483 -1.80773 -53.34178 8.82575 -4.56702 -7.40562 -24.49369 -4.53378 -1.22712 12.20719 -23.03437 -3.61616 0.27727 0.60486 1.77405 4.18093 -153.33825 49.22570 36.81495 -12.36835 -16.77938 -17.83915 6.55062 0.11107 -16.75404 19.63110 13.86178 -7.72377 -10.88488 -0.64504 -19.03367 3.14925 -1.62963 -2.64251 -8.73996 -1.61776 -0.43787 4.35583 -8.21923 -1.29034 0.09894 0.21583 0.63302 1.49186 -54.71490 17.56496 13.13649 -4.41334 -5.98730 -6.36545 2.33742 0.03963 -5.97826 7.00486 4.94623 -2.75603 -10.17532 -0.60299 -17.79290 2.94395 -1.52340 -2.47025 -8.17021 -1.51231 -0.40932 4.07188 -7.68344 -1.20622 0.09249 0.20176 0.59176 1.39461 -51.14814 16.41993 12.28015 -4.12564 -5.59700 -5.95050 2.18505 0.03705 -5.58855 6.54823 4.62379 -2.57637 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 0.131754 0.005795 -0.017897 -0.001758 0.005372 -0.001419 -0.001982 0.003969 0.001228 0.019208 -0.002272 -0.002470 0.002284 0.001552 0.002976 0.001881 -0.231484 -0.023531 -0.127608 -0.012674 -0.014439 -0.009781 -0.000211 0.003840 -0.018018 0.001832 0.001299 0.121726 -0.090104 -0.024404 -0.171834 0.002270 -0.002235 -0.002659 -0.003527 0.001609 -0.004110 0.007355 0.001716 -0.001714 0.000954 -0.001497 -0.003868 -0.002272 0.176773 -0.045134 -0.026238 0.006706 -0.006183 -0.001235 0.000810 -0.000858 0.006604 -0.001055 0.000878 -0.053268 -0.041650 0.018608 0.189731 -0.000512 -0.003137 0.004078 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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)|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) 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