Gaussian 16 GINC-N7432 ZW519 C-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 38 38 210 (5D, 7F) def2SVP 66 66 66 C1[X(C9H14O)] C1[X(C9H14O)] C1[X(C9H14O)] 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;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3363;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.642,-1.5874,-.2132;-4.1951,.733,-1.0538;-3.6552,1.4258,.493;-1.85,.2371,-1.6853;-1.439,1.5488,-.5669;.4441,-.1839,.1953;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3472,1.2882,-.1101;.4599,1.8139,1.0548;3.1718,.0377,.212;2.8346,2.1658,.3401;2.3355,1.4482,-1.2037;3.2938,-.0455,1.3074;4.1717,.0787,-.2431;2.5758,-1.1567,-.2672; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630254.1.houk_pod_gold.q/Gau-86649.inp" -scrdir="/work/9630254.1.houk_pod_gold.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 C-TS-cyclohexadiene-O-1-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 1 1 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 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 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 -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 2 2 2 3 3 3 4 4 13 13 14 14 15 15 17 17 17 19 19 19 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 24 17 18 19 20 21 22 23 24 1.5429 1.0914 1.0939 1.9849 1.515 1.0965 1.0971 1.5304 1.1012 1.1007 1.1008 1.0998 1.3705 1.3727 1.0924 1.3544 1.5062 1.0945 1.5322 1.1002 1.1053 1.1053 1.0994 1.4182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 17 15 15 15 19 19 20 17 17 17 22 22 23 14 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 24 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 24 24 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 19 122.4335 119.3423 98.8023 118.1862 86.0823 86.8576 119.6148 115.6829 112.1831 93.4553 116.1578 111.4578 116.2385 111.3035 107.7752 97.72 109.3364 113.5138 112.4162 116.3426 107.2728 118.3133 119.5685 121.5995 125.6043 122.4476 111.944 114.7179 123.2549 121.617 107.6044 112.3046 111.3504 109.0604 109.3749 107.1099 109.2172 111.8406 112.9657 108.2155 108.5338 105.8924 116.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 16 13 13 13 18 18 18 15 15 15 20 20 20 21 21 21 17 22 23 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 3 3 3 13 13 13 13 13 13 13 13 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 24 24 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 24 24 24 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 24 16 24 17 18 17 18 19 19 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 14 14 104.269 -12.8213 -132.547 -73.4451 169.4646 49.7389 -164.7866 78.1231 -41.6026 -116.7546 55.1187 5.4794 177.3527 124.0289 -64.0978 129.6868 -108.7724 15.1795 -91.2647 30.2761 154.228 -19.2847 95.3842 -140.3756 -140.7608 -26.0918 98.1483 95.3546 -149.9764 -25.7363 8.0196 -171.1924 -163.6804 17.1076 -161.8864 25.3695 9.7117 -163.0323 -4.3768 176.3139 -42.8997 -162.9316 76.9502 129.9757 9.9438 -110.1745 -66.2902 173.9514 54.5946 55.7764 -63.9819 176.6613 172.6138 52.8554 -66.5014 -32.3069 88.9656 -155.0425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 220 A 210 A 348 220 517.9787128175 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.34844 0.00065 0.00099 0.00374 0.00470 0.00655 0.01062 0.01188 0.01496 0.02128 0.02204 0.03360 0.03821 0.03929 0.04346 0.04459 0.04672 0.04754 0.04924 0.05337 0.05751 0.05945 0.06119 0.06133 0.06203 0.07045 0.07356 0.08441 0.08949 0.10129 0.10488 0.10825 0.11281 0.11913 0.12313 0.13733 0.16540 0.18204 0.19511 0.19978 0.22327 0.23556 0.25496 0.26221 0.28653 0.28747 0.30936 0.33159 0.33563 0.33723 0.33799 0.34113 0.34222 0.34384 0.34740 0.35106 0.35173 0.35271 0.35791 0.35911 0.36345 0.36554 0.40425 0.41450 0.42948 0.49417 2.706168623e-14 0.00000000e+00 Linear search 1 2 0.00000559 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 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 2.91563 2.06239 2.06708 3.75086 2.86286 2.07216 2.07316 2.89201 2.08087 2.08010 2.08023 2.07841 2.58981 2.59405 2.06434 2.55947 2.84625 2.06839 2.89547 2.07902 2.08872 2.08870 2.07750 2.68003 2.13686 2.08292 1.72442 2.06274 1.50243 1.51595 2.08767 2.01905 1.95796 1.63110 2.02733 1.94531 2.02873 1.94262 1.88103 1.70555 1.90828 1.98118 1.96204 2.03056 1.87226 2.06496 2.08686 2.12231 2.19221 2.13712 1.95379 2.00220 2.15121 2.12262 1.87805 1.96009 1.94343 1.90346 1.90895 1.86942 1.90620 1.95199 1.97162 1.88872 1.89427 1.84817 2.04161 1.81980 -0.22382 -2.31342 -1.28189 2.95768 0.86808 -2.87609 1.36347 -0.72613 -2.03772 0.96199 0.09566 3.09537 2.16474 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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 -0.00001 -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 0.00001 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 -0.00001 -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 0.00001 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 2.91563 2.06239 2.06708 3.75086 2.86286 2.07216 2.07316 2.89201 2.08087 2.08010 2.08023 2.07841 2.58980 2.59405 2.06434 2.55947 2.84625 2.06839 2.89547 2.07902 2.08872 2.08870 2.07750 2.68003 2.13686 2.08292 1.72442 2.06274 1.50243 1.51595 2.08767 2.01905 1.95796 1.63110 2.02733 1.94531 2.02873 1.94262 1.88103 1.70555 1.90828 1.98118 1.96204 2.03056 1.87226 2.06496 2.08686 2.12231 2.19221 2.13712 1.95379 2.00220 2.15121 2.12262 1.87805 1.96009 1.94343 1.90346 1.90895 1.86942 1.90620 1.95199 1.97162 1.88872 1.89427 1.84817 2.04161 1.81980 -0.22382 -2.31342 -1.28189 2.95768 0.86808 -2.87609 1.36347 -0.72613 -2.03773 0.96198 0.09565 3.09536 2.16473 -1.11874 2.26340 -1.89851 0.26486 -1.59293 0.52835 2.69172 -0.33653 1.66483 -2.44996 -2.45668 -0.45531 1.71308 1.66431 -2.61751 -0.44912 0.13993 -2.98790 -2.85676 0.29860 -2.82539 0.44286 0.16951 -2.84542 -0.07642 3.07724 -0.74876 -2.84371 1.34301 2.26846 0.17351 -1.92295 -1.15698 3.03603 0.95286 0.97349 -1.11669 3.08333 3.01269 0.92251 -1.16066 -0.56384 1.55276 -2.70598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000020 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.565897e-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 2 2 2 3 3 3 4 4 13 13 14 14 15 15 17 17 17 19 19 19 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 24 17 18 19 20 21 22 23 24 1.5429 1.0914 1.0939 1.9849 1.515 1.0965 1.0971 1.5304 1.1012 1.1007 1.1008 1.0998 1.3705 1.3727 1.0924 1.3544 1.5062 1.0945 1.5322 1.1002 1.1053 1.1053 1.0994 1.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 17 15 15 15 19 19 20 17 17 17 22 22 23 14 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 24 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 24 24 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 19 122.4332 119.3425 98.8019 118.1863 86.0832 86.8573 119.6146 115.6832 112.183 93.4554 116.1572 111.4582 116.2379 111.304 107.7753 97.7207 109.3367 113.5134 112.4164 116.3422 107.2726 118.3136 119.5681 121.5993 125.6043 122.4477 111.944 114.7177 123.255 121.6169 107.6043 112.3047 111.3504 109.0604 109.3749 107.11 109.2172 111.8407 112.9656 108.2155 108.5339 105.8925 116.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 16 13 13 13 18 18 18 15 15 15 20 20 20 21 21 21 17 22 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 3 3 3 13 13 13 13 13 13 13 13 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 24 24 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 24 24 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 24 16 24 17 18 17 18 19 19 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 14 104.2671 -12.8238 -132.5491 -73.4467 169.4623 49.7371 -164.7877 78.1213 -41.604 -116.7528 55.118 5.481 177.3518 124.0306 -64.0986 129.6835 -108.7765 15.1755 -91.268 30.272 154.224 -19.2819 95.3877 -140.3726 -140.7571 -26.0875 98.1522 95.3581 -149.9723 -25.7325 8.0173 -171.1941 -163.6801 17.1084 -161.8834 25.3737 9.7122 -163.0307 -4.3783 176.3129 -42.9006 -162.9326 76.9491 129.9736 9.9417 -110.1767 -66.2899 173.9517 54.5949 55.7767 -63.9817 176.6615 172.6142 52.8558 -66.501 -32.3059 88.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0147040440 0 0 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;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.642,-1.5873,-.2132;-4.1952,.733,-1.0538;-3.6552,1.4258,.493;-1.85,.2371,-1.6853;-1.439,1.5488,-.5669;.4441,-.1839,.1953;1.2224,-1.1994,-.2959;.9572,1.0681,.4267;.8524,-2.1275,-.7375;2.3472,1.2882,-.1101;.4599,1.8139,1.0548;3.1718,.0377,.212;2.8346,2.1658,.3401;2.3355,1.4482,-1.2037;3.2938,-.0455,1.3074;4.1717,.0787,-.2431;2.5758,-1.1567,-.2672; 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3.4907391 0.6158334 0.5564580 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 0.8535 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7209 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035931. 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= 22155 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.74D-14 1.33D-09 XBig12= 1.64D+02 5.44D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.74D-14 1.33D-09 XBig12= 1.20D+01 6.86D-01. 72 vectors produced by pass 2 Test12= 1.74D-14 1.33D-09 XBig12= 4.12D-01 1.31D-01. 72 vectors produced by pass 3 Test12= 1.74D-14 1.33D-09 XBig12= 7.54D-03 1.60D-02. 72 vectors produced by pass 4 Test12= 1.74D-14 1.33D-09 XBig12= 7.88D-05 8.98D-04. 72 vectors produced by pass 5 Test12= 1.74D-14 1.33D-09 XBig12= 7.24D-07 7.39D-05. 72 vectors produced by pass 6 Test12= 1.74D-14 1.33D-09 XBig12= 6.94D-09 6.41D-06. 33 vectors produced by pass 7 Test12= 1.74D-14 1.33D-09 XBig12= 5.25D-11 5.39D-07. 5 vectors produced by pass 8 Test12= 1.74D-14 1.33D-09 XBig12= 3.79D-13 4.25D-08. 3 vectors produced by pass 9 Test12= 1.74D-14 1.33D-09 XBig12= 3.01D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 545 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.532 10.595 98.229 -4.902 4.765 76.900 153.815 7.240 113.891 -6.364 9.145 91.066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H 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 1 1 13 13 13 1 13 1 13 1 1 1 1 17 0.03414 0.26801 -0.02764 0.07968 0.02242 0.01822 -0.00502 -0.00566 0.00293 0.00043 -0.00091 0.00018 0.46518 -0.08009 -0.10896 0.00878 0.04572 0.01147 -0.02217 0.00002 -0.00959 -0.00239 -0.00219 -0.03588 19.19271 150.64681 -15.53568 44.78512 50.10767 40.72147 -11.22265 -12.66000 6.54957 0.96968 -2.03305 0.40048 261.47678 -45.01870 -61.24584 19.62590 25.69956 25.62546 -12.46266 0.04321 -21.42976 -5.34937 -4.90228 10.87417 6.84844 53.75453 -5.54352 15.98045 17.87966 14.53043 -4.00452 -4.51740 2.33705 0.34601 -0.72544 0.14290 93.30142 -16.06379 -21.85404 7.00301 9.17024 9.14380 -4.44699 0.01542 -7.64667 -1.90879 -1.74926 3.88018 6.40200 50.25037 -5.18215 14.93871 16.71412 13.58322 -3.74347 -4.22292 2.18470 0.32345 -0.67815 0.13358 87.21927 -15.01662 -20.42941 6.54650 8.57245 8.54773 -4.15710 0.01441 -7.14820 -1.78436 -1.63523 3.62723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.149236 0.551320 -0.003298 -0.007023 0.002904 0.008065 0.002823 -0.001835 -0.002657 -0.003630 -0.003021 -0.008498 0.365621 0.276054 0.127653 0.026554 0.025148 0.010107 0.001755 -0.004338 -0.001021 0.001224 -0.003538 0.332456 0.069092 -0.278147 0.004297 -0.007745 -0.004499 -0.001980 -0.034441 0.009849 0.001997 0.008434 -0.003314 0.008426 -0.321090 0.150126 0.230086 -0.020321 -0.014124 0.004942 -0.013815 0.001339 -0.000461 0.000333 0.000824 0.106558 0.080144 -0.273173 -0.000999 0.014768 0.001596 -0.006085 0.031618 -0.008014 0.000661 -0.004804 0.006335 0.000072 -0.044531 -0.426180 -0.357739 -0.006233 -0.011023 -0.015049 0.012060 0.003000 0.001481 -0.001557 0.002713 -0.439015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.058979 -0.044110 -0.006188 0.006652 0.002723 -0.001077 0.000745 0.010441 -0.002120 -0.002256 0.000894 0.000552 0.130276 -0.033684 0.163700 -0.025382 0.005852 0.036684 0.015372 -0.003017 0.000510 0.001538 -0.002775 -0.058494 0.039746 0.078897 0.004989 -0.014755 0.001588 -0.000375 -0.018396 0.012257 0.002300 0.000512 -0.002510 -0.002825 -0.067203 0.023303 -0.334588 -0.012161 -0.012997 0.008644 -0.001555 0.000388 0.004013 -0.003886 0.000903 0.013424 0.006440 -0.002282 -0.004634 -0.032045 0.001362 0.000747 -0.007413 0.034514 -0.005232 -0.000749 -0.002352 -0.002800 -0.117386 0.330467 0.266804 -0.008054 -0.002436 -0.015044 -0.007339 0.002364 0.001004 0.000204 0.000531 0.259521 0.9578 0.24 -0.158 -0.1119 0.8181 0.5641 0.2646 -0.5227 0.8104 -0.1706 0.0816 0.089 -22.889 10.95 11.939 -8.167 3.907 4.26 -7.635 3.652 3.982 1 C 13 -0.1043 -0.6885 0.7177 -0.0271 0.7234 0.6899 0.9942 -0.0525 0.0942 -0.2825 -0.2787 0.5611 -37.903 -37.395 75.297 -13.525 -13.343 26.868 -12.643 -12.474 25.116 2 C 13 0.8552 0.2668 -0.4443 0.2023 0.6174 0.7602 -0.4771 0.74 -0.4741 -0.0078 -0.0034 0.0113 -1.049 -0.461 1.51 -0.374 -0.165 0.539 -0.35 -0.154 0.504 3 C 13 0.1516 0.7856 0.5999 0.94 -0.3023 0.1583 -0.3057 -0.5398 0.7843 -0.0309 -0.0116 0.0426 -4.15 -1.563 5.713 -1.481 -0.558 2.039 -1.384 -0.521 1.906 4 C 13 -0.286 0.9508 -0.1187 -0.5188 -0.0496 0.8535 0.8056 0.3057 0.5075 -0.0055 6.0E-4 0.0049 -2.928 0.294 2.634 -1.045 0.105 0.94 -0.977 0.098 0.879 5 H 1 0.013 -0.1702 0.9853 0.1113 0.9795 0.1678 0.9937 -0.1075 -0.0317 -0.0062 -0.002 0.0082 -3.318 -1.054 4.372 -1.184 -0.376 1.56 -1.107 -0.351 1.458 6 H 1 0.0387 0.992 0.1205 0.9012 -0.0868 0.4246 -0.4316 -0.0922 0.8973 -0.0353 -0.0059 0.0412 -18.841 -3.156 21.997 -6.723 -1.126 7.849 -6.285 -1.053 7.337 7 H 1 -0.1101 -0.5891 0.8005 0.9348 -0.335 -0.118 0.3377 0.7353 0.5876 -0.0351 -0.0071 0.0422 -18.727 -3.802 22.529 -6.682 -1.357 8.039 -6.247 -1.268 7.515 8 H 1 -0.4899 0.4618 0.7394 0.8215 0.5284 0.2143 -0.2917 0.7124 -0.6382 -0.0041 -0.0034 0.0076 -2.204 -1.825 4.029 -0.787 -0.651 1.438 -0.735 -0.609 1.344 9 H 1 -0.3639 -0.0092 0.9314 0.914 0.189 0.3589 -0.1794 0.9819 -0.0604 -0.005 -0.0039 0.0089 -2.666 -2.079 4.744 -0.951 -0.742 1.693 -0.889 -0.693 1.583 10 H 1 -0.5831 0.8113 0.0427 0.7751 0.5398 0.3282 -0.2432 -0.2245 0.9436 -0.0041 -0.0035 0.0075 -2.177 -1.847 4.024 -0.777 -0.659 1.436 -0.726 -0.616 1.342 11 H 1 0.9564 0.0162 0.2916 -0.2814 0.318 0.9054 0.0781 0.9479 -0.3087 -0.0094 -0.0 0.0094 -4.989 -0.018 5.007 -1.78 -0.006 1.786 -1.664 -0.006 1.67 12 H 1 -0.1377 0.9426 0.3041 0.2462 -0.2648 0.9323 0.9594 0.2032 -0.1957 -0.378 -0.0289 0.4069 -50.722 -3.883 54.605 -18.099 -1.386 19.484 -16.919 -1.295 18.214 13 C 13 -0.0412 -0.4145 0.9091 0.8592 0.4497 0.2439 -0.5099 0.7912 0.3377 -0.5779 0.265 0.3129 -77.552 35.566 41.986 -27.673 12.691 14.982 -25.869 11.864 14.005 14 C 13 0.4355 -0.3377 0.8344 0.7534 -0.3706 -0.5432 0.4927 0.8652 0.093 -0.6403 0.2884 0.352 -85.927 38.695 47.232 -30.661 13.807 16.854 -28.662 12.907 15.755 15 C 13 0.4074 0.8287 0.3838 0.0088 -0.4238 0.9057 0.9132 -0.3656 -0.18 -0.0365 -0.0026 0.0391 -19.491 -1.378 20.869 -6.955 -0.492 7.447 -6.501 -0.46 6.961 16 H 1 0.1499 0.636 0.757 -0.3007 0.7587 -0.5778 0.9418 0.141 -0.305 -0.0156 -0.0146 0.0302 -2.099 -1.958 4.057 -0.749 -0.699 1.448 -0.7 -0.653 1.353 17 C 13 -0.548 0.6257 0.5552 0.4281 -0.3604 0.8287 0.7186 0.6918 -0.0704 -0.0405 -0.004 0.0446 -21.628 -2.156 23.784 -7.717 -0.769 8.487 -7.214 -0.719 7.934 18 H 1 -0.4984 0.8536 0.1518 0.7091 0.3006 0.6378 -0.4988 -0.4255 0.7551 -0.0241 0.0069 0.0172 -3.234 0.922 2.311 -1.154 0.329 0.825 -1.079 0.308 0.771 19 C 13 0.8921 0.4251 -0.1528 0.4156 -0.6398 0.6465 -0.1771 0.6403 0.7475 -0.0058 9.0E-4 0.0049 -3.117 0.485 2.632 -1.112 0.173 0.939 -1.04 0.162 0.878 20 H 1 0.8 0.0544 -0.5975 -0.1694 0.9758 -0.138 0.5756 0.2116 0.7899 -0.004 -7.0E-4 0.0047 -2.125 -0.369 2.494 -0.758 -0.132 0.89 -0.709 -0.123 0.832 21 H 1 0.5856 -0.2181 0.7807 -0.1081 0.9335 0.3418 0.8034 0.2846 -0.5231 -0.0045 2.0E-4 0.0043 -2.417 0.122 2.294 -0.862 0.044 0.819 -0.806 0.041 0.765 22 H 1 0.8907 0.4346 -0.1337 -0.4496 0.8855 -0.117 0.0675 0.1644 0.9841 -0.005 0.0022 0.0029 -2.682 1.154 1.528 -0.957 0.412 0.545 -0.895 0.385 0.51 23 H 1 -8.79278577e-02 3.81201875e-01 6.32039839e-02 1.83532494e+02 1.05945216e+01 9.82287388e+01 -4.90246953e+00 4.76513908e+00 7.68995248e+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 6 6 6 6 1 1 1 1 1 1 1 1 6 6 6 1 6 1 6 1 1 1 1 8 0.000003097 -0.000000970 -0.000002053 -0.000000397 -0.000000494 0.000000725 -0.000000979 -0.000001025 0.000000263 -0.000000009 -0.000002152 0.000001824 -0.000000070 -0.000000248 0.000000321 -0.000000129 -0.000000152 0.000000654 0.000001123 -0.000001646 0.000000695 0.000000726 -0.000001937 0.000000697 -0.000000347 -0.000002468 0.000000112 -0.000000648 -0.000001500 0.000000387 -0.000000287 -0.000001080 -0.000000244 -0.000000862 -0.000000829 -0.000000069 -0.000001198 0.000000075 0.000001155 0.000001493 0.000001297 -0.000000233 -0.000000323 0.000000744 -0.000000840 0.000001051 0.000000259 0.000000385 -0.000000519 0.000001781 -0.000000564 -0.000000697 0.000000811 0.000000148 0.000000068 0.000001393 -0.000000373 -0.000001294 0.000001226 -0.000000970 -0.000000849 0.000001121 -0.000000619 0.000000210 0.000002087 -0.000000307 0.000000217 0.000002198 -0.000000666 0.000000625 0.000001511 -0.000000430 0.000003097 0.000001073 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -425.778981463548 -425.842859823836 -0.063878360288 -425.924034237206 -0.081174413369 -425.938200041785 -0.014165804579 -425.940650767705 -0.002450725920 -425.942442765800 -0.001791998095 -425.942785712987 -0.000342947188 -425.942872210609 -0.000086497622 -425.942889085383 -0.000016874774 -425.942892823683 -0.000003738300 -425.942893971757 -0.000001148074 -425.942894206883 -0.000000235126 -425.942894253013 -0.000000046130 -425.942894265027 -0.000000012014 -425.942894268280 -0.000000003253 -425.942894269055 -0.000000000774 -425.942894269168 -0.000000000114 -425.942894269213 -0.000000000044 -425.942894269218 -0.000000000005 -425.942894269222 -0.000000000004 -425.942894269226 -0.000000000004 -425.942894269 21 0.8535 4.212363450659e+02 -2.023657002737e+03 6.585135837688e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221122938 LenY= 3221074097 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. 0.8535 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7209 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035931. 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= 22155 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.74D-14 1.33D-09 XBig12= 1.64D+02 5.44D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.74D-14 1.33D-09 XBig12= 1.20D+01 6.86D-01. 72 vectors produced by pass 2 Test12= 1.74D-14 1.33D-09 XBig12= 4.12D-01 1.31D-01. 72 vectors produced by pass 3 Test12= 1.74D-14 1.33D-09 XBig12= 7.54D-03 1.60D-02. 72 vectors produced by pass 4 Test12= 1.74D-14 1.33D-09 XBig12= 7.88D-05 8.98D-04. 72 vectors produced by pass 5 Test12= 1.74D-14 1.33D-09 XBig12= 7.25D-07 7.40D-05. 72 vectors produced by pass 6 Test12= 1.74D-14 1.33D-09 XBig12= 6.94D-09 6.41D-06. 33 vectors produced by pass 7 Test12= 1.74D-14 1.33D-09 XBig12= 5.26D-11 5.39D-07. 5 vectors produced by pass 8 Test12= 1.74D-14 1.33D-09 XBig12= 3.79D-13 4.25D-08. 3 vectors produced by pass 9 Test12= 1.74D-14 1.33D-09 XBig12= 3.01D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 545 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.535 10.595 98.228 -4.903 4.765 76.900 153.817 7.240 113.890 -6.364 9.145 91.066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H 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 1 1 13 13 13 1 13 1 13 1 1 1 1 17 0.03415 0.26801 -0.02764 0.07968 0.02242 0.01822 -0.00502 -0.00566 0.00293 0.00043 -0.00091 0.00018 0.46517 -0.08009 -0.10896 0.00878 0.04572 0.01147 -0.02217 0.00002 -0.00959 -0.00239 -0.00219 -0.03587 19.19280 150.64445 -15.53538 44.78538 50.10430 40.72265 -11.22287 -12.65956 6.54903 0.96986 -2.03301 0.40064 261.47195 -45.01638 -61.24596 19.62538 25.69908 25.62482 -12.46387 0.04354 -21.42899 -5.34929 -4.90273 10.87359 6.84847 53.75368 -5.54341 15.98054 17.87846 14.53086 -4.00460 -4.51725 2.33686 0.34607 -0.72543 0.14296 93.29969 -16.06296 -21.85408 7.00282 9.17007 9.14357 -4.44742 0.01554 -7.64640 -1.90876 -1.74942 3.87997 6.40203 50.24958 -5.18205 14.93879 16.71300 13.58361 -3.74355 -4.22277 2.18452 0.32351 -0.67814 0.13364 87.21766 -15.01585 -20.42945 6.54632 8.57229 8.54752 -4.15750 0.01452 -7.14794 -1.78433 -1.63537 3.62704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.149238 0.551313 -0.003298 -0.007020 0.002904 0.008065 0.002823 -0.001835 -0.002658 -0.003630 -0.003021 -0.008499 0.365607 0.276046 0.127620 0.026553 0.025145 0.010107 0.001754 -0.004338 -0.001020 0.001224 -0.003538 0.332448 0.069093 -0.278143 0.004297 -0.007745 -0.004500 -0.001981 -0.034441 0.009851 0.001997 0.008434 -0.003314 0.008426 -0.321077 0.150108 0.230074 -0.020321 -0.014124 0.004943 -0.013815 0.001338 -0.000461 0.000333 0.000824 0.106549 0.080145 -0.273170 -0.000999 0.014765 0.001596 -0.006085 0.031619 -0.008017 0.000661 -0.004804 0.006335 0.000073 -0.044530 -0.426154 -0.357694 -0.006232 -0.011022 -0.015051 0.012061 0.003000 0.001481 -0.001557 0.002713 -0.438997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.058976 -0.044119 -0.006188 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5.899561 13.584242 redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2235 0.9689 0.1606 1.0073 -60.0049 -61.6024 -61.8503 4.4705 1.0012 1.5242 1.1476 -0.4499 -0.6978 4.4705 1.0012 1.5242 30.4934 -4.5114 -1.1033 0.1726 12.9496 2.1849 1.0500 -0.7400 -0.7504 -2.2154 -2218.0299 -386.4230 -158.3671 24.5874 12.4784 -0.5612 12.8518 -4.7522 1.0692 -454.1008 -388.9905 -92.5171 1.2457 1.6139 -2.1967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -425.9428943 0.853451 0. 0.330606 4.691E-9 8.711E-7 0.2073419 0.2177734 -425.7251209 -425.7241767 -425.7725481 C01 [X(C9H14O1)] -0.0879345 0.3812054 0.0631921 -0.9407069 -0.0457906 -0.0358958 -0.2531615 -0.0396164 0.0490751 0.16534 0.0188693 0.0065135 0.3424434 0.0519559 -0.0444821 -0.1833389 0.0529708 0.0336905 0.1749358 0.0815629 0.1259876 0.037347 -0.020799 0.0698476 -0.1381398 0.0494515 0.0115047 0.0173314 0.0378819 0.1008042 0.1888798 0.0237249 -0.0028124 0.154619 0.0946327 0.006662 -0.0185939 -0.0293564 0.1001772 0.2093195 0.0602799 -0.0100704 0.091074 -0.0243681 0.0029848 -0.0271583 -0.0173098 0.0197436 0.1923876 0.0267199 -0.0181269 0.0487265 0.0266216 -0.0194493 -0.0639594 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AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5873,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.493;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; Gaussian 16 GINC-N7432 ZW519 C-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 66 C1[X(C9H14O)] 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5873,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.4929;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; C-TS-cyclohexadiene-O-1-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 1 1 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 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 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 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/9630254.1.houk_pod_gold.q/Gau-86650.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 2 2 2 3 3 3 4 4 13 13 14 14 15 15 17 17 17 19 19 19 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 24 17 18 19 20 21 22 23 24 1.5429 1.0914 1.0939 1.9849 1.515 1.0965 1.0971 1.5304 1.1012 1.1007 1.1008 1.0998 1.3705 1.3727 1.0924 1.3544 1.5062 1.0945 1.5322 1.1002 1.1053 1.1053 1.0994 1.4182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 17 15 15 15 19 19 20 17 17 17 22 22 23 14 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 24 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 24 24 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 19 122.4332 119.3425 98.8019 118.1863 86.0832 86.8573 119.6146 115.6832 112.183 93.4554 116.1572 111.4582 116.2379 111.304 107.7753 97.7207 109.3367 113.5134 112.4164 116.3422 107.2726 118.3136 119.5681 121.5993 125.6043 122.4477 111.944 114.7177 123.255 121.6169 107.6043 112.3047 111.3504 109.0604 109.3749 107.11 109.2172 111.8407 112.9656 108.2155 108.5339 105.8925 116.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 16 13 13 13 18 18 18 15 15 15 20 20 20 21 21 21 17 22 23 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 3 3 3 13 13 13 13 13 13 13 13 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 24 24 17 17 17 17 17 17 19 19 19 19 19 19 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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 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. -0.34844 0.00065 0.00099 0.00374 0.00470 0.00655 0.01062 0.01188 0.01496 0.02128 0.02204 0.03360 0.03821 0.03929 0.04346 0.04459 0.04672 0.04754 0.04924 0.05337 0.05751 0.05945 0.06119 0.06133 0.06203 0.07045 0.07356 0.08441 0.08949 0.10129 0.10488 0.10825 0.11281 0.11913 0.12313 0.13733 0.16540 0.18204 0.19511 0.19978 0.22327 0.23556 0.25496 0.26221 0.28653 0.28747 0.30936 0.33159 0.33563 0.33723 0.33799 0.34113 0.34222 0.34384 0.34740 0.35106 0.35173 0.35271 0.35791 0.35911 0.36345 0.36554 0.40425 0.41450 0.42948 0.49417 R4 A10 A16 D2 A11 1 -0.58221 0.39858 0.36074 -0.19253 -0.16383 D6 A18 D1 R8 D4 Angle between quadratic step and forces= 81.72 degrees. 1 2 0.00000575 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 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 2.91563 2.06239 2.06708 3.75086 2.86286 2.07216 2.07316 2.89201 2.08087 2.08010 2.08023 2.07841 2.58981 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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 2.91563 2.06239 2.06708 3.75086 2.86286 2.07216 2.07316 2.89201 2.08087 2.08010 2.08023 2.07841 2.58980 2.59405 2.06434 2.55947 2.84625 2.06839 2.89547 2.07902 2.08872 2.08870 2.07750 2.68003 2.13686 2.08292 1.72442 2.06274 1.50243 1.51595 2.08767 2.01905 1.95796 1.63110 2.02733 1.94531 2.02873 1.94262 1.88103 1.70555 1.90828 1.98118 1.96204 2.03056 1.87226 2.06496 2.08686 2.12231 2.19221 2.13712 1.95379 2.00220 2.15121 2.12262 1.87805 1.96009 1.94343 1.90346 1.90895 1.86942 1.90620 1.95199 1.97162 1.88872 1.89427 1.84817 2.04161 1.81980 -0.22382 -2.31342 -1.28189 2.95768 0.86808 -2.87609 1.36347 -0.72613 -2.03773 0.96198 0.09565 3.09536 2.16473 -1.11874 2.26340 -1.89851 0.26486 -1.59293 0.52835 2.69172 -0.33653 1.66483 -2.44996 -2.45668 -0.45531 1.71308 1.66431 -2.61751 -0.44912 0.13993 -2.98790 -2.85676 0.29860 -2.82539 0.44286 0.16951 -2.84542 -0.07642 3.07724 -0.74876 -2.84371 1.34301 2.26846 0.17351 -1.92295 -1.15698 3.03603 0.95286 0.97349 -1.11669 3.08333 3.01269 0.92251 -1.16066 -0.56384 1.55276 -2.70598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.493397e-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 2 2 2 3 3 3 4 4 13 13 14 14 15 15 17 17 17 19 19 19 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 24 17 18 19 20 21 22 23 24 1.5429 1.0914 1.0939 1.9849 1.515 1.0965 1.0971 1.5304 1.1012 1.1007 1.1008 1.0998 1.3705 1.3727 1.0924 1.3544 1.5062 1.0945 1.5322 1.1002 1.1053 1.1053 1.0994 1.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 17 15 15 15 19 19 20 17 17 17 22 22 23 14 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 24 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 24 24 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 19 122.4332 119.3425 98.8019 118.1863 86.0832 86.8573 119.6146 115.6832 112.183 93.4554 116.1572 111.4582 116.2379 111.304 107.7753 97.7207 109.3367 113.5134 112.4164 116.3422 107.2726 118.3136 119.5681 121.5993 125.6043 122.4477 111.944 114.7177 123.255 121.6169 107.6043 112.3047 111.3504 109.0604 109.3749 107.11 109.2172 111.8407 112.9656 108.2155 108.5339 105.8925 116.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 16 13 13 13 18 18 18 15 15 15 20 20 20 21 21 21 17 22 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 3 3 3 13 13 13 13 13 13 13 13 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 24 24 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 24 24 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 24 16 24 17 18 17 18 19 19 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 14 104.2671 -12.8238 -132.5491 -73.4467 169.4623 49.7371 -164.7877 78.1213 -41.604 -116.7528 55.118 5.481 177.3518 124.0306 -64.0986 129.6835 -108.7765 15.1755 -91.268 30.272 154.224 -19.2819 95.3877 -140.3726 -140.7571 -26.0875 98.1522 95.3581 -149.9723 -25.7325 8.0173 -171.1941 -163.6801 17.1084 -161.8834 25.3737 9.7122 -163.0307 -4.3783 176.3129 -42.9006 -162.9326 76.9491 129.9736 9.9417 -110.1767 -66.2899 173.9517 54.5949 55.7767 -63.9817 176.6615 172.6142 52.8558 -66.501 -32.3059 88.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 220 A 210 A 210 348 220 38 38 517.9788836994 24 24 24 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 -0.0147040660 0.000000 1.898629 0.000000 2.314520 1.514959 0.000000 1.542887 2.217351 1.530383 0.000000 1.091370 2.264150 3.046876 2.318997 0.000000 1.093851 2.260105 2.757534 2.287147 1.874928 0.000000 2.545220 1.096538 2.267006 3.117787 2.922040 2.439682 0.000000 2.460998 1.097072 2.222451 2.777658 2.351945 3.065040 1.820542 0.000000 3.255830 2.231241 1.101151 2.246029 3.814126 3.829628 2.992539 2.529098 0.000000 2.872509 2.174123 1.100741 2.185809 3.787986 2.929648 2.474336 3.094844 1.778828 0.000000 2.171877 2.789071 2.199706 1.100813 2.505021 3.147349 3.834492 2.950871 2.478823 3.068749 0.000000 2.223553 3.163094 2.246219 1.099845 3.116330 2.649929 3.908607 3.848961 2.915362 2.459762 1.772123 0.000000 1.984870 3.883055 4.012432 2.693961 2.198831 2.213179 4.449385 4.339749 4.891169 4.414140 2.996101 2.670063 0.000000 2.897973 4.695100 5.027625 3.698518 2.565374 3.279278 5.301728 4.880563 5.801483 5.595093 3.665056 3.835172 1.370466 0.000000 2.917714 4.707921 4.490131 3.173083 3.450278 2.872456 5.206360 5.349252 5.371346 4.626818 3.609919 2.638207 1.372714 2.394574 0.000000 3.075468 4.618358 5.142592 3.939538 2.370595 3.645445 5.271453 4.557113 5.810328 5.870240 3.713791 4.335327 2.194241 1.092402 3.402735 0.000000 4.270151 6.108864 5.847272 4.423782 4.600386 4.327212 6.668204 6.644554 6.633250 6.034181 4.604477 3.822422 2.425277 2.736392 1.506170 3.780890 0.000000 3.111147 4.660519 4.296426 3.223960 3.898267 2.794579 5.018372 5.477502 5.223524 4.171502 3.915430 2.511244 2.174904 3.389046 1.094544 4.347594 2.279267 0.000000 4.715338 6.613350 6.674505 5.263013 4.738358 4.744093 7.109469 7.017820 7.507109 6.972403 5.371826 4.914153 2.736697 2.363980 2.451971 3.311924 1.532214 3.349557 0.000000 5.090386 6.869209 6.506871 5.167714 5.542146 4.991109 7.348286 7.505907 7.308380 6.533643 5.455846 4.412029 3.355014 3.785229 2.176403 4.850002 1.100171 2.504688 2.158481 0.000000 4.572535 6.342305 5.933309 4.440407 4.847174 4.862032 7.045297 6.776861 6.571294 6.226356 4.383551 3.829042 2.863227 3.012055 2.168509 3.898968 1.105302 2.958490 2.166343 1.774146 0.000000 4.923489 6.779595 6.962570 5.672260 4.991295 4.712531 7.113739 7.266068 7.890842 7.149676 5.957649 5.334196 3.062104 2.862287 2.734068 3.804811 2.164306 3.398798 1.105295 2.456869 3.074879 0.000000 5.741791 7.637554 7.652655 6.196155 5.707042 5.829782 8.175489 7.989467 8.431414 7.976073 6.193915 5.809068 3.762463 3.214806 3.429345 4.016150 2.193085 4.297985 1.099367 2.546354 2.483937 1.786046 0.000000 4.188087 6.024185 6.295259 4.906362 3.906587 4.421008 6.582827 6.232983 7.073516 6.787737 4.851840 4.850548 2.388390 1.354415 2.837457 2.033127 2.460634 3.879334 1.418211 3.387444 2.778505 2.056583 2.018369 0.000000 C9H14O 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;19;24;5;6;7;8;9;10;11;12;16;18;20;21;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5132,-.4816,.3364;-3.3932,-.7314,.4264;-3.4613,.6276,-.2397;-1.9887,.6004,-.6555;-1.3038,-1.5073,.0276;-1.4142,-.2307,1.3964;-3.7724,-.8538,1.4479;-3.6421,-1.5874,-.2132;-4.1951,.7329,-1.0539;-3.6553,1.4258,.4929;-1.8499,.2371,-1.6853;-1.4389,1.5488,-.5669;.4441,-.1839,.1954;1.2224,-1.1994,-.2959;.9572,1.0681,.4268;.8524,-2.1275,-.7375;2.3471,1.2883,-.1101;.46,1.8139,1.0549;3.1718,.0377,.2119;2.8345,2.1658,.3401;2.3354,1.4482,-1.2037;3.2938,-.0455,1.3073;4.1717,.0788,-.2431;2.5758,-1.1567,-.2672; 3.4907391 0.6158334 0.5564580 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -425.942894269222 -425.942894269 1 0.8535 4.212363453319e+02 -2.023657002781e+03 6.585135835468e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221122938 LenY= 3221074097 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. 0.8535 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7209 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035931. 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= 22155 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.74D-14 1.33D-09 XBig12= 1.64D+02 5.44D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.74D-14 1.33D-09 XBig12= 1.20D+01 6.86D-01. 72 vectors produced by pass 2 Test12= 1.74D-14 1.33D-09 XBig12= 4.12D-01 1.31D-01. 72 vectors produced by pass 3 Test12= 1.74D-14 1.33D-09 XBig12= 7.54D-03 1.60D-02. 72 vectors produced by pass 4 Test12= 1.74D-14 1.33D-09 XBig12= 7.88D-05 8.98D-04. 72 vectors produced by pass 5 Test12= 1.74D-14 1.33D-09 XBig12= 7.25D-07 7.40D-05. 72 vectors produced by pass 6 Test12= 1.74D-14 1.33D-09 XBig12= 6.94D-09 6.41D-06. 33 vectors produced by pass 7 Test12= 1.74D-14 1.33D-09 XBig12= 5.26D-11 5.39D-07. 5 vectors produced by pass 8 Test12= 1.74D-14 1.33D-09 XBig12= 3.79D-13 4.25D-08. 3 vectors produced by pass 9 Test12= 1.74D-14 1.33D-09 XBig12= 3.01D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 545 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.55 Bohr**3. 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