Gaussian 16 GINC-N7432 ZW519 D-TS-BCB-ABO-fo_tight_redo ES64L-G16RevC.02 5-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 41 41 234 (5D, 7F) def2SVP 75 75 75 C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7117,.3573,-.4437;2.1903,-1.0823,-.4852;2.4424,.7254,.8327;3.2301,-.152,-.0443;2.315,-1.5834,-1.4502;1.6547,-1.6811,.2828;1.9717,.2682,1.7229;2.7817,1.7558,.9778;1.7085,1.0038,-1.3229;4.1278,.1246,-.5984;-.2537,.197,-.0029;-.9177,1.5606,-.0963;-.9295,-.5922,-1.1284;-.5631,-.4701,1.187;-2.4008,1.0309,-.2157;-.7661,2.1744,.8027;-.6158,2.1491,-.9808;-2.2793,-.5191,-.413;-.5432,-1.6157,-1.2413;-.8995,-.0808,-2.1035;-1.8673,-1.2244,.9113;-.4774,.0732,2.1352;-2.9898,1.2804,.6804;-2.9129,1.4783,-1.0815;-3.1504,-.9557,-.9284;-1.8001,-2.3189,.7631;-2.5827,-1.0587,1.733; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9750310.1.houk_pod_gold.q/Gau-79017.inp" -scrdir="/work/9750310.1.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 D-TS-BCB-ABO-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 12 12 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 1 2 2 2 3 3 3 4 11 11 11 12 12 12 13 13 13 14 14 15 15 15 18 18 21 21 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 20 21 22 18 23 24 21 25 26 27 1.5176 1.5161 1.6506 1.0913 2.0206 1.4632 1.0944 1.1115 1.4696 1.1059 1.0945 1.0906 1.5196 1.5318 1.3988 1.5794 1.0991 1.1045 1.5294 1.0999 1.1015 1.5316 1.0961 1.5673 1.1009 1.1009 1.556 1.1023 1.1066 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 1 12 12 13 11 11 11 15 15 16 11 11 11 18 18 19 11 11 21 12 12 12 18 18 23 13 13 13 15 15 21 14 14 14 18 18 26 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 22 18 23 24 23 24 24 15 21 25 21 25 25 18 26 27 26 27 27 95.819 122.7449 103.7377 122.398 107.7188 112.3642 144.8367 102.7001 119.6267 109.8892 118.4107 118.4706 114.6792 111.8508 119.3162 117.494 118.3626 114.4842 123.777 100.282 126.3766 126.3685 109.9063 108.0425 116.0121 102.9631 112.5572 106.3644 96.5483 112.9867 114.0691 112.2555 112.0189 108.6527 91.2112 113.5736 113.5349 113.7327 114.5812 109.3617 105.668 118.8222 117.8007 105.5716 111.3979 111.0978 111.598 109.8104 107.4061 100.0512 98.2054 117.3776 111.1981 112.9122 115.3266 98.9492 117.3571 110.1544 110.5106 113.2385 106.7346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 2 3 3 3 4 4 4 9 9 9 5 5 6 6 7 7 8 8 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 12 12 13 13 11 11 11 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 22 22 22 12 12 12 23 23 23 24 24 24 13 13 13 15 15 15 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 14 12 13 14 12 13 14 12 13 14 3 10 3 10 2 10 2 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 21 22 21 22 18 23 24 18 23 24 18 23 24 15 21 25 15 21 25 15 21 25 18 26 27 18 26 27 13 21 25 13 21 25 13 21 25 14 26 27 14 26 27 14 26 27 -149.935 74.2949 -15.0354 -150.8055 100.1975 -35.5726 -72.7596 149.7396 152.1192 14.6185 33.689 -103.8118 -0.1527 175.2871 -172.9694 -61.3232 57.9303 86.2132 -162.1406 -42.8871 140.1003 -108.2535 11.0 -44.2221 67.4241 -173.3224 153.6774 1.7757 -59.8762 148.2221 62.3452 -145.75 -153.3726 -1.4677 161.2734 -81.1587 43.5902 46.352 163.9199 -71.3312 -67.77 49.7979 174.5468 178.2719 61.6283 -64.1449 -65.4685 177.8879 52.1146 53.0766 -63.567 170.6597 -145.0901 79.9001 87.1068 -47.903 -24.926 -159.9358 -9.3721 111.9336 -128.3596 -127.5166 -6.2108 113.4959 109.9183 -128.776 -9.0692 54.5084 -58.8565 176.9914 171.0127 57.6477 -66.5043 -62.163 -175.5279 60.3201 -13.8127 104.9276 -132.712 121.742 -119.5176 2.8427 -29.6573 73.2991 -155.2445 -150.8332 -47.8768 83.5796 90.1819 -166.8617 -35.4053 47.0625 -76.6892 163.6275 -57.1227 179.1257 59.4423 172.672 48.9204 -70.763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 245 A 234 A 387 245 632.8563180092 27 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 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.07064 0.00163 0.00415 0.00666 0.01018 0.01112 0.01429 0.01519 0.01568 0.01844 0.02139 0.02264 0.02383 0.02412 0.02788 0.02838 0.02935 0.03363 0.03445 0.03859 0.03871 0.03992 0.04179 0.04235 0.04342 0.04448 0.04649 0.04827 0.04958 0.05275 0.05513 0.05531 0.05995 0.06103 0.06538 0.06916 0.07022 0.07709 0.07877 0.08221 0.08631 0.08882 0.09910 0.10687 0.11114 0.14564 0.17371 0.19943 0.20478 0.21134 0.21834 0.22304 0.22362 0.23765 0.27124 0.28504 0.28967 0.29681 0.32323 0.32527 0.32896 0.33571 0.33674 0.33828 0.33914 0.33962 0.34196 0.34436 0.34582 0.35008 0.35852 0.35969 0.36579 0.36798 0.36960 6.752931547e-13 0.00000000e+00 Linear search 1 2 0.00000251 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.86789 2.86509 3.11925 2.06231 3.81808 2.76511 2.06812 2.10042 2.77701 2.08985 2.06834 2.06097 2.87164 2.89463 2.64349 2.98452 2.07699 2.08717 2.89012 2.07847 2.08150 2.89427 2.07139 2.96171 2.08048 2.08041 2.94037 2.08296 2.09116 2.08245 1.67234 2.14225 1.81070 2.13620 1.88007 1.96105 2.52796 1.79245 2.08790 1.91787 2.06667 2.06768 2.00156 1.95214 2.08247 2.05065 2.06581 1.99814 2.16020 1.75029 2.20564 2.20548 1.91820 1.88583 2.02475 1.79703 1.96447 1.85640 1.68512 1.97200 1.99085 1.95924 1.95509 1.89634 1.59195 1.98224 1.98156 1.98501 1.99981 1.90872 1.84423 2.07380 2.05599 1.84256 1.94425 1.93904 1.94773 1.91658 1.87459 1.74625 1.71402 2.04862 1.94073 1.97070 2.01283 1.72702 2.04822 1.92259 1.92876 1.97637 1.86287 -2.61683 1.29673 -0.26250 -2.63213 1.74876 -0.62087 -1.26994 2.61340 2.65506 0.25522 0.58809 -1.81176 -0.00265 3.05948 -3.01908 -1.07045 1.01097 1.50447 -2.83009 -0.74867 2.44490 -1.88966 0.19176 -0.77201 1.17662 -3.02515 2.68218 0.03115 -1.04500 2.58715 1.08813 -2.54396 -2.67686 -0.02576 2.81488 -1.41633 0.76092 0.80898 2.86097 -1.24497 -1.18279 0.86919 3.04644 3.11145 1.07563 -1.11952 -1.14260 3.10477 0.90961 0.92637 -1.10945 2.97858 -2.53247 1.39445 1.52022 -0.83604 -0.43508 -2.79135 -0.16359 1.95355 -2.24035 -2.22563 -0.10849 1.98080 1.91840 -2.24764 -0.15836 0.95133 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2.00156 1.95214 2.08247 2.05065 2.06581 1.99814 2.16020 1.75029 2.20564 2.20548 1.91820 1.88583 2.02475 1.79703 1.96447 1.85640 1.68512 1.97200 1.99085 1.95924 1.95509 1.89634 1.59195 1.98224 1.98156 1.98501 1.99981 1.90872 1.84423 2.07380 2.05599 1.84256 1.94425 1.93904 1.94773 1.91658 1.87459 1.74625 1.71402 2.04862 1.94073 1.97070 2.01283 1.72702 2.04822 1.92259 1.92876 1.97637 1.86287 -2.61683 1.29673 -0.26250 -2.63213 1.74876 -0.62087 -1.26994 2.61340 2.65506 0.25522 0.58809 -1.81175 -0.00265 3.05948 -3.01908 -1.07044 1.01097 1.50447 -2.83008 -0.74867 2.44490 -1.88966 0.19176 -0.77201 1.17662 -3.02515 2.68218 0.03115 -1.04500 2.58715 1.08813 -2.54396 -2.67686 -0.02576 2.81488 -1.41633 0.76092 0.80898 2.86097 -1.24497 -1.18279 0.86919 3.04644 3.11145 1.07563 -1.11952 -1.14260 3.10477 0.90961 0.92637 -1.10945 2.97858 -2.53247 1.39444 1.52022 -0.83605 -0.43508 -2.79135 -0.16359 1.95355 -2.24035 -2.22563 -0.10849 1.98080 1.91840 -2.24764 -0.15835 0.95133 -1.02722 3.08909 2.98473 1.00617 -1.16070 -1.08497 -3.06353 1.05279 -0.24102 1.83138 -2.31622 2.12475 -2.08603 0.04955 -0.51759 1.27936 -2.70951 -2.63247 -0.83553 1.45879 1.57402 -2.91221 -0.61790 0.82135 -1.33849 2.85585 -0.99705 3.12630 1.03745 3.01365 0.85382 -1.23504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000014 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.307051e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 1 2 2 2 3 3 3 4 11 11 11 12 12 12 13 13 13 14 14 15 15 15 18 18 21 21 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 20 21 22 18 23 24 21 25 26 27 1.5176 1.5161 1.6506 1.0913 2.0204 1.4632 1.0944 1.1115 1.4695 1.1059 1.0945 1.0906 1.5196 1.5318 1.3989 1.5793 1.0991 1.1045 1.5294 1.0999 1.1015 1.5316 1.0961 1.5673 1.1009 1.1009 1.556 1.1023 1.1066 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 1 12 12 13 11 11 11 15 15 16 11 11 11 18 18 19 11 11 21 12 12 12 18 18 23 13 13 13 15 15 21 14 14 14 18 18 26 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 22 18 23 24 23 24 24 15 21 25 21 25 25 18 26 27 26 27 27 95.8183 122.7417 103.7456 122.3955 107.7199 112.36 144.8416 102.6997 119.6278 109.8859 118.4114 118.4692 114.6808 111.8492 119.3169 117.4937 118.362 114.485 123.7701 100.2841 126.3737 126.3649 109.905 108.0501 116.0094 102.9622 112.556 106.3637 96.5502 112.9871 114.0675 112.2562 112.0184 108.6521 91.2121 113.5739 113.5349 113.7325 114.5806 109.3615 105.6665 118.8201 117.7993 105.5708 111.3973 111.0988 111.5966 109.8121 107.4063 100.0527 98.2064 117.3771 111.1957 112.9128 115.3266 98.9512 117.3546 110.1563 110.51 113.2377 106.7346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 2 3 3 3 4 4 4 9 9 9 5 5 6 6 7 7 8 8 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 12 12 13 13 11 11 11 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 22 22 22 12 12 12 23 23 23 24 24 24 13 13 13 15 15 15 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 14 12 13 14 12 13 14 12 13 14 3 10 3 10 2 10 2 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 21 22 21 22 18 23 24 18 23 24 18 23 24 15 21 25 15 21 25 15 21 25 18 26 27 18 26 27 13 21 25 13 21 25 13 21 25 14 26 27 14 26 27 14 26 -149.9332 74.297 -15.0403 -150.8102 100.1968 -35.573 -72.7622 149.737 152.1239 14.6231 33.6949 -103.806 -0.1521 175.2954 -172.9805 -61.3321 57.9244 86.1997 -162.1519 -42.8954 140.0822 -108.2694 10.9871 -44.2331 67.4152 -173.3283 153.6777 1.7846 -59.874 148.2329 62.345 -145.7584 -153.3726 -1.476 161.2805 -81.1496 43.5974 46.3514 163.9213 -71.3317 -67.7687 49.8012 174.5482 178.2732 61.6293 -64.1439 -65.466 177.89 52.1169 53.077 -63.5669 170.6599 -145.0998 79.896 87.1025 -47.9017 -24.9282 -159.9323 -9.3729 111.9303 -128.3625 -127.5191 -6.2159 113.4914 109.9165 -128.7803 -9.0731 54.5075 -58.8556 176.9919 171.0125 57.6494 -66.5031 -62.1642 -175.5273 60.3203 -13.8097 104.9301 -132.7098 121.7391 -119.5211 2.839 -29.6558 73.3017 -155.2436 -150.8296 -47.8721 83.5826 90.185 -166.8575 -35.4028 47.06 -76.6896 163.6281 -57.1266 179.1238 59.4415 172.6696 48.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0217349650 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 0 132.1177 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0.7742335 0.7287842 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7116,.3572,-.4437;2.1905,-1.0824,-.4851;2.4422,.7255,.8327;3.2301,-.1519,-.0442;2.3153,-1.5835,-1.45;1.6549,-1.6812,.283;1.9716,.2683,1.7229;2.7815,1.756,.9777;1.7084,1.0036,-1.3229;4.1277,.1249,-.5984;-.2536,.1969,-.003;-.9177,1.5605,-.0963;-.9296,-.5922,-1.1285;-.563,-.4703,1.187;-2.4008,1.031,-.2156;-.7658,2.1743,.8027;-.6157,2.149,-.9809;-2.2794,-.5191,-.4131;-.5434,-1.6158,-1.2415;-.8996,-.0808,-2.1036;-1.8673,-1.2243,.9113;-.4773,.0731,2.1351;-2.9897,1.2804,.6805;-2.9129,1.4784,-1.0813;-3.1505,-.9556,-.9284;-1.8003,-2.3189,.7631;-2.5827,-1.0586,1.7329; 0.000000 1.517620 0.000000 1.516139 2.251301 0.000000 1.650638 1.463235 1.469532 0.000000 2.267827 1.094400 3.249334 2.205136 0.000000 2.164746 1.111492 2.591167 2.219687 1.857145 0.000000 2.183965 2.597599 1.105898 2.209762 3.689787 2.444189 0.000000 2.263117 3.247349 1.094517 2.210346 4.154883 3.683168 1.850489 0.000000 1.091327 2.299066 2.294039 2.299171 2.660376 3.128925 3.144383 2.647733 0.000000 2.432161 2.285459 2.291188 1.090619 2.632252 3.186472 3.171400 2.637603 2.674013 0.000000 2.020440 2.800446 2.871508 3.501423 3.444254 2.692858 2.817007 3.550254 2.498531 4.422219 0.000000 2.912385 4.098350 3.584594 4.487691 4.708419 4.155813 3.650667 3.856839 2.951418 5.269637 1.519604 0.000000 2.889010 3.223210 4.117279 4.321235 3.408146 3.139745 4.157881 4.870530 3.089280 5.135374 1.531773 2.387417 0.000000 2.918533 3.279057 3.253778 4.000643 4.059256 2.683784 2.693904 4.023126 3.692077 5.054201 1.398874 2.428343 2.347455 0.000000 4.173468 5.061427 4.964578 5.756349 5.531732 4.904368 4.843266 5.367044 4.255830 6.602175 2.313235 1.579340 2.373216 2.756493 0.000000 3.315650 4.583025 3.520202 4.700680 5.356214 4.582026 3.460250 3.576173 3.465648 5.487281 2.195839 1.099096 3.377843 2.680043 2.239916 0.000000 2.985898 4.308334 3.829654 4.578403 4.768840 4.628514 4.188258 3.940955 2.613453 5.171379 2.213145 1.104485 2.763039 3.400423 2.241012 1.790079 0.000000 4.086193 4.505775 5.039319 5.534047 4.828998 4.160974 4.822171 5.720343 4.364516 6.442069 2.187342 2.505894 1.529388 2.346995 1.567268 3.320132 3.195142 0.000000 3.100653 2.886263 4.324096 4.220882 2.866447 2.675966 4.320015 5.229553 3.455233 5.026223 2.214416 3.397151 1.099878 2.685132 3.392278 4.311973 3.774487 2.214221 0.000000 3.125015 3.629201 4.521073 4.615309 3.608415 3.844818 4.796673 5.139924 2.930409 5.251882 2.215183 2.593010 1.101484 3.330598 2.655945 3.681077 2.512625 2.225711 1.796188 0.000000 4.140755 4.293661 4.730775 5.295924 4.816507 3.606862 4.198088 5.522461 4.768773 6.327713 2.336598 3.110083 2.332260 1.531579 2.576973 3.574315 4.065225 1.555976 2.557410 3.366533 0.000000 3.394431 3.913729 3.262738 4.306350 4.836883 3.324730 2.490989 3.845893 4.195350 5.355423 2.153301 2.717657 3.361253 1.096135 3.184835 2.504724 3.746697 3.176686 3.775951 4.262464 2.261231 0.000000 4.921216 5.811624 5.462293 6.423587 6.394010 5.522779 5.169637 5.798293 5.114886 7.323111 3.021096 2.230495 3.320063 3.034794 1.100943 2.399849 3.024955 2.222294 4.250454 3.737998 2.754397 3.144126 0.000000 4.801070 5.740860 5.736570 6.439776 6.070019 5.719226 5.760804 6.061581 4.651917 7.185820 3.142762 2.226680 2.867588 3.803242 1.100907 2.940048 2.395220 2.199532 3.900575 2.744027 3.516911 4.272325 1.774605 0.000000 5.059503 5.360833 6.099706 6.491554 5.526412 5.008609 5.896059 6.795148 5.253863 7.365399 3.252148 3.465376 2.259289 3.377199 2.239744 4.298784 4.008281 1.102255 2.707585 2.685648 2.259064 4.193973 2.759380 2.450315 0.000000 4.577213 4.360364 5.222262 5.536444 4.730350 3.546168 4.673527 6.135366 5.263201 6.554898 3.050913 4.070335 2.705075 2.264472 3.541181 4.610911 4.940296 2.202765 2.468240 3.746712 1.106596 3.058482 3.791652 4.365710 2.557932 0.000000 5.018309 5.263392 5.407727 6.145661 5.864881 4.521852 4.743675 6.104616 5.657275 7.201773 3.164537 3.602585 3.337352 2.173307 2.862931 3.823363 4.639260 2.233485 3.649160 4.302090 1.101984 2.423891 2.596999 3.803402 2.723229 1.772337 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7116,.3571,-.4437;2.1904,-1.0824,-.4851;2.4423,.7255,.8327;3.2301,-.1519,-.0442;2.3153,-1.5835,-1.45;1.6549,-1.6812,.283;1.9716,.2683,1.7229;2.7815,1.7559,.9777;1.7084,1.0036,-1.3229;4.1277,.1249,-.5984;-.2536,.1969,-.003;-.9176,1.5606,-.0963;-.9296,-.5922,-1.1285;-.563,-.4703,1.187;-2.4008,1.031,-.2156;-.7658,2.1743,.8027;-.6157,2.149,-.9809;-2.2794,-.519,-.4131;-.5434,-1.6158,-1.2415;-.8996,-.0808,-2.1036;-1.8673,-1.2243,.9113;-.4773,.0731,2.1351;-2.9896,1.2805,.6805;-2.9129,1.4785,-1.0813;-3.1505,-.9555,-.9284;-1.8003,-2.3189,.7631;-2.5827,-1.0586,1.733; 2.3985993 0.7742335 0.7287842 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 0.1219 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8082 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406330. 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= 27495 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.99D+02 7.57D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.04D+01 5.58D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 7.82D-01 1.74D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.43D-02 1.51D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.51D-04 1.13D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.56D-06 1.05D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.41D-08 1.10D-05. 37 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.18D-10 8.02D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 9.27D-13 8.51D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 7.36D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 611 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.939 8.347 106.689 -15.134 -2.996 106.856 176.409 5.870 123.801 -14.876 -5.993 130.454 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 C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.02281 -0.00123 -0.00185 -0.02936 0.00023 -0.00219 -0.00206 0.00016 -0.00105 0.00185 -0.10440 0.03470 0.00322 0.09879 -0.01441 -0.00022 -0.00030 -0.00886 -0.00037 -0.00008 -0.01836 -0.00257 0.00017 -0.00039 -0.00028 0.00525 0.00200 -12.82007 -0.69341 -1.04252 -16.50181 0.51755 -4.90218 -4.60582 0.36400 -2.34487 4.12410 -58.68094 19.50231 1.81235 55.52892 -8.10047 -0.48306 -0.66669 -4.97969 -0.83598 -0.16850 -10.32174 -5.74388 0.38974 -0.87394 -0.61983 11.73522 4.47877 -4.57452 -0.24743 -0.37200 -5.88826 0.18467 -1.74922 -1.64347 0.12988 -0.83671 1.47158 -20.93882 6.95891 0.64669 19.81410 -2.89045 -0.17237 -0.23789 -1.77688 -0.29830 -0.06012 -3.68305 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-0.828 -0.058 0.886 -0.774 -0.054 0.828 7 H 1 0.0979 0.8738 0.4763 0.9453 -0.2313 0.23 -0.3111 -0.4277 0.8487 -0.0033 7.0E-4 0.0026 -1.741 0.36 1.38 -0.621 0.129 0.493 -0.581 0.12 0.46 8 H 1 0.9611 -0.1703 0.2174 0.0226 0.8332 0.5525 -0.2752 -0.5261 0.8047 -0.0021 -0.0014 0.0035 -1.121 -0.743 1.863 -0.4 -0.265 0.665 -0.374 -0.248 0.622 9 H 1 0.7456 0.3192 -0.5849 0.6572 -0.4973 0.5664 0.1101 0.8067 0.5806 -0.0127 2.0E-4 0.0126 -6.796 0.093 6.702 -2.425 0.033 2.392 -2.267 0.031 2.236 10 H 1 0.9856 0.1039 -0.1337 0.0017 0.7836 0.6212 0.1693 -0.6125 0.7722 -0.219 0.1015 0.1176 -29.39 13.615 15.775 -10.487 4.858 5.629 -9.804 4.542 5.262 11 C 13 0.7089 0.5336 0.4613 -0.5316 -0.0257 0.8466 -0.4636 0.8453 -0.2654 -0.012 -0.0115 0.0235 -1.617 -1.54 3.157 -0.577 -0.55 1.126 -0.539 -0.514 1.053 12 C 13 0.3827 0.7716 0.5081 0.9193 -0.2637 -0.292 0.0913 -0.5789 0.8103 -0.004 1.0E-4 0.0039 -0.531 0.011 0.52 -0.189 0.004 0.186 -0.177 0.004 0.174 13 C 13 -0.3899 -0.3238 0.8621 0.5822 0.6386 0.5031 0.7134 -0.6981 0.0605 -0.1712 -0.1581 0.3293 -22.974 -21.213 44.187 -8.198 -7.569 15.767 -7.663 -7.076 14.739 14 C 13 0.9848 0.1721 -0.0247 -0.1325 0.835 0.534 0.1125 -0.5226 0.8451 -0.01 0.0028 0.0072 -1.345 0.378 0.967 -0.48 0.135 0.345 -0.448 0.126 0.322 15 C 13 0.9784 -0.1723 -0.1142 0.1451 0.179 0.9731 0.1472 0.9686 -0.2001 -0.0025 5.0E-4 0.002 -1.338 0.275 1.063 -0.477 0.098 0.379 -0.446 0.092 0.355 16 H 1 -0.5701 0.8183 -0.073 0.6781 0.5188 0.5205 -0.4638 -0.2473 0.8507 -0.0022 -0.001 0.0032 -1.165 -0.527 1.692 -0.416 -0.188 0.604 -0.389 -0.176 0.564 17 H 1 0.9791 0.0562 -0.1956 0.0331 0.9043 0.4257 0.2008 -0.4233 0.8835 -0.0101 -0.0042 0.0143 -1.352 -0.561 1.913 -0.483 -0.2 0.683 -0.451 -0.187 0.638 18 C 13 0.5029 0.8602 0.0845 0.8643 -0.5013 -0.0417 -0.0065 -0.094 0.9956 -0.0028 -6.0E-4 0.0034 -1.498 -0.337 1.835 -0.535 -0.12 0.655 -0.5 -0.112 0.612 19 H 1 0.6439 0.255 0.7214 0.7073 -0.558 -0.434 0.2918 0.7897 -0.5396 -0.0018 3.0E-4 0.0016 -0.976 0.145 0.831 -0.348 0.052 0.297 -0.326 0.048 0.277 20 H 1 0.4753 0.6934 -0.5416 0.0128 0.6101 0.7922 0.8797 -0.3835 0.2811 -0.0086 -0.0023 0.0109 -1.154 -0.305 1.459 -0.412 -0.109 0.521 -0.385 -0.102 0.487 21 C 13 0.636 0.5975 -0.4884 0.7695 -0.5382 0.3437 0.0575 0.5944 0.8021 -0.0214 -0.001 0.0224 -11.395 -0.549 11.944 -4.066 -0.196 4.262 -3.801 -0.183 3.984 22 H 1 -0.5965 0.0111 0.8025 0.5526 0.7309 0.4006 -0.5821 0.6824 -0.4421 -0.002 -3.0E-4 0.0023 -1.049 -0.184 1.233 -0.374 -0.066 0.44 -0.35 -0.061 0.411 23 H 1 0.9892 -0.1374 0.0509 -0.0798 -0.2136 0.9737 0.1229 0.9672 0.2223 -6.0E-4 2.0E-4 5.0E-4 -0.327 0.084 0.244 -0.117 0.03 0.087 -0.109 0.028 0.081 24 H 1 0.7415 -0.4322 -0.5131 0.3541 0.9018 -0.2478 0.5699 0.0021 0.8217 -0.001 -5.0E-4 0.0014 -0.515 -0.259 0.773 -0.184 -0.092 0.276 -0.172 -0.086 0.258 25 H 1 0.7099 -0.684 0.1681 -0.3565 -0.143 0.9233 0.6075 0.7154 0.3454 -0.0028 -0.0024 0.0052 -1.492 -1.304 2.797 -0.532 -0.465 0.998 -0.498 -0.435 0.933 26 H 1 5.55735983e-01 4.45157914e-01 -5.60061710e-01 1.84939242e+02 8.34741982e+00 1.06689154e+02 -1.51340066e+01 -2.99596943e+00 1.06855973e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000046599 -0.000003060 -0.000002757 0.000008329 -0.000006778 -0.000006882 0.000007234 -0.000007349 0.000004290 -0.000034868 0.000012637 0.000005882 0.000001177 0.000000090 -0.000000401 -0.000005205 -0.000001779 0.000005919 -0.000002372 -0.000003243 0.000000252 0.000002448 -0.000003353 0.000002855 -0.000000877 -0.000000820 0.000002083 -0.000002529 0.000002424 -0.000001041 -0.000030071 -0.000004431 0.000006362 0.000004901 0.000004462 0.000001307 -0.000002657 0.000000685 -0.000000964 0.000011474 -0.000004804 0.000003312 0.000001763 0.000001286 -0.000001406 0.000000556 0.000000415 0.000001194 0.000001094 0.000002115 0.000001153 0.000000809 -0.000000723 -0.000002888 -0.000001323 0.000001851 -0.000002444 0.000000485 0.000002306 -0.000000656 -0.000001605 0.000003481 -0.000003667 -0.000003426 0.000000198 -0.000001202 0.000001896 0.000000099 0.000000647 0.000000767 0.000003013 -0.000000138 -0.000000446 0.000002498 -0.000003650 -0.000001701 -0.000000981 -0.000004010 -0.000002453 -0.000000240 -0.000003150 0.000046599 0.000008128 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -428.030471879404 -428.077825343799 -0.047353464395 -428.140109890507 -0.062284546708 -428.148038799590 -0.007928909084 -428.150600547575 -0.002561747984 -428.151766628812 -0.001166081237 -428.152416533056 -0.000649904244 -428.152763780390 -0.000347247335 -428.153247027111 -0.000483246721 -428.153491917457 -0.000244890346 -428.153564512770 -0.000072595313 -428.153600311846 -0.000035799076 -428.153612573339 -0.000012261493 -428.153614864877 -0.000002291538 -428.153615449598 -0.000000584721 -428.153615501929 -0.000000052331 -428.153615506474 -0.000000004546 -428.153615507546 -0.000000001072 -428.153615507636 -0.000000000090 -428.153615507656 -0.000000000020 -428.153615507671 -0.000000000015 -428.153615507665 0.000000000006 -428.153615507664 0.000000000000 -428.153615508 23 0.1225 4.228682528388e+02 -2.254325830643e+03 7.704685455308e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221098986 LenY= 3221038520 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. 0.1225 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8082 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406330. 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= 27495 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.99D+02 7.57D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.04D+01 5.59D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 7.83D-01 1.74D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.43D-02 1.51D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.51D-04 1.13D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.57D-06 1.05D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.41D-08 1.10D-05. 37 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.18D-10 8.03D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 9.28D-13 8.52D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 7.37D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 611 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.963 8.353 106.690 -15.137 -2.997 106.854 176.414 5.873 123.798 -14.872 -5.990 130.446 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 C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.02286 -0.00123 -0.00186 -0.02943 0.00023 -0.00220 -0.00207 0.00016 -0.00105 0.00185 -0.10461 0.03477 0.00323 0.09903 -0.01444 -0.00022 -0.00030 -0.00888 -0.00037 -0.00008 -0.01840 -0.00258 0.00017 -0.00039 -0.00028 0.00526 0.00201 -12.85099 -0.69283 -1.04399 -16.54500 0.51873 -4.91518 -4.61837 0.36505 -2.35046 4.13682 -58.80091 19.54463 1.81533 55.66462 -8.11496 -0.48408 -0.66729 -4.98963 -0.83755 -0.16888 -10.34188 -5.75521 0.39047 -0.87536 -0.62138 11.76112 4.48868 -4.58555 -0.24722 -0.37252 -5.90367 0.18510 -1.75386 -1.64795 0.13026 -0.83870 1.47612 -20.98163 6.97401 0.64775 19.86252 -2.89562 -0.17273 -0.23810 -1.78042 -0.29886 -0.06026 -3.69024 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-0.166417 0.005952 0.000536 0.002020 0.010005 0.003395 -0.000448 -0.003100 0.009207 -0.000873 0.000170 0.000696 -0.001542 -0.001267 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 0.001065 0.018752 0.006206 0.085230 0.000112 -0.002559 0.002495 -0.000082 0.000826 -0.001980 -0.034531 -0.013967 -0.001396 -0.244930 -0.002437 0.000722 0.001036 -0.001895 -0.000941 -0.000049 -0.006533 -0.006938 -0.001047 0.000140 0.000157 0.003519 0.001300 -0.020389 -0.006625 -0.016744 -0.101361 -0.000969 -0.003009 0.001666 -0.000690 -0.001234 0.006439 0.044429 0.004128 -0.000505 0.025477 0.000733 0.000295 -0.001695 0.004411 -0.000119 -0.001181 0.004890 0.007411 0.001463 -0.000030 0.001091 0.001574 -0.000247 0.003676 -0.001749 -0.001049 0.097462 -0.002830 0.002453 0.000226 -0.002339 -0.002046 0.008235 -0.003170 -0.008011 -0.003371 -0.016940 -0.001888 -0.000346 -0.000806 -0.006846 -0.000540 -0.000936 0.000958 0.017133 -0.000818 0.000070 -0.000104 0.001944 -0.000272 0.1513 -0.6398 0.7535 0.1219 0.7686 0.6281 0.9809 0.0031 -0.1943 -0.0393 -0.0315 0.0708 -5.272 -4.231 9.503 -1.881 -1.51 3.391 -1.758 -1.411 3.17 1 C 13 0.8376 -0.5372 0.099 0.4246 0.7543 0.5008 -0.3437 -0.3775 0.8599 -0.0294 0.0089 0.0205 -3.949 1.192 2.757 -1.409 0.425 0.984 -1.317 0.397 0.92 2 C 13 0.8782 -0.1249 0.4616 -0.2449 0.7116 0.6585 0.4107 0.6914 -0.5944 -0.027 0.0097 0.0174 -3.625 1.296 2.329 -1.293 0.462 0.831 -1.209 0.432 0.777 3 C 13 0.5527 -0.5368 0.6375 0.0509 0.7852 0.6171 0.8318 0.3087 -0.4613 -0.191 0.0946 0.0965 -25.636 12.69 12.946 -9.148 4.528 4.619 -8.551 4.233 4.318 4 C 13 0.1477 0.7239 0.6739 0.9263 -0.3401 0.1624 -0.3467 -0.6002 0.7208 -0.0032 4.0E-4 0.0028 -1.731 0.22 1.511 -0.618 0.079 0.539 -0.577 0.073 0.504 5 H 1 0.2305 0.9357 -0.2672 0.6715 0.0458 0.7396 0.7042 -0.3499 -0.6178 -0.0047 -0.0013 0.0061 -2.53 -0.709 3.239 -0.903 -0.253 1.156 -0.844 -0.237 1.08 6 H 1 -0.2789 0.0773 0.9572 -0.6204 0.7463 -0.241 0.733 0.6611 0.1602 -0.0044 -3.0E-4 0.0047 -2.326 -0.162 2.488 -0.83 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-0.6982 0.0604 -0.1716 -0.1584 0.33 -23.024 -21.26 44.284 -8.216 -7.586 15.802 -7.68 -7.092 14.772 14 C 13 0.9848 0.1721 -0.0248 -0.1324 0.835 0.5341 0.1126 -0.5227 0.845 -0.01 0.0028 0.0072 -1.347 0.378 0.968 -0.481 0.135 0.346 -0.449 0.126 0.323 15 C 13 0.9784 -0.1723 -0.1142 0.145 0.1784 0.9732 0.1473 0.9688 -0.1995 -0.0025 5.0E-4 0.002 -1.341 0.276 1.065 -0.479 0.098 0.38 -0.447 0.092 0.355 16 H 1 -0.5703 0.8182 -0.0729 0.6781 0.519 0.5205 -0.4637 -0.2474 0.8507 -0.0022 -0.001 0.0032 -1.167 -0.529 1.696 -0.416 -0.189 0.605 -0.389 -0.176 0.566 17 H 1 0.9791 0.056 -0.1958 0.0334 0.9042 0.4257 0.2008 -0.4233 0.8834 -0.0101 -0.0042 0.0143 -1.355 -0.562 1.917 -0.484 -0.201 0.684 -0.452 -0.188 0.64 18 C 13 0.5031 0.8601 0.0844 0.8642 -0.5014 -0.0417 -0.0064 -0.0939 0.9956 -0.0028 -6.0E-4 0.0034 -1.501 -0.338 1.839 -0.536 -0.12 0.656 -0.501 -0.113 0.613 19 H 1 0.6441 0.255 0.7212 0.7071 -0.5581 -0.4342 0.2918 0.7896 -0.5398 -0.0018 3.0E-4 0.0016 -0.978 0.145 0.833 -0.349 0.052 0.297 -0.326 0.049 0.278 20 H 1 0.4753 0.6932 -0.5418 0.0129 0.6102 0.7921 0.8797 -0.3835 0.2811 -0.0086 -0.0023 0.0109 -1.156 -0.306 1.462 -0.413 -0.109 0.522 -0.386 -0.102 0.488 21 C 13 0.6361 0.5974 -0.4884 0.7695 -0.5383 0.3437 0.0575 0.5944 0.8021 -0.0214 -0.001 0.0224 -11.42 -0.551 11.971 -4.075 -0.197 4.272 -3.809 -0.184 3.993 22 H 1 -0.5964 0.0111 0.8026 0.5527 0.7308 0.4006 -0.5822 0.6825 -0.442 -0.002 -3.0E-4 0.0023 -1.051 -0.185 1.236 -0.375 -0.066 0.441 -0.351 -0.062 0.412 23 H 1 0.9893 -0.1372 0.0504 -0.0792 -0.2132 0.9738 0.1229 0.9673 0.2217 -6.0E-4 2.0E-4 5.0E-4 -0.328 0.084 0.244 -0.117 0.03 0.087 -0.109 0.028 0.081 24 H 1 0.7414 -0.4324 -0.5132 0.3542 0.9017 -0.248 0.57 0.0021 0.8217 -0.001 -5.0E-4 0.0015 -0.516 -0.259 0.775 -0.184 -0.092 0.277 -0.172 -0.086 0.259 25 H 1 0.7098 -0.684 0.1682 -0.3565 -0.1429 0.9233 0.6075 0.7153 0.3453 -0.0028 -0.0025 0.0053 -1.496 -1.308 2.803 -0.534 -0.467 1.0 -0.499 -0.436 0.935 26 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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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)|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)|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) 0 1-A -428.1536155 0.122495 0. 0.001994 3.417E-9 1.384E-6 0.2392488 0.248981 -427.9046345 -427.9036903 -427.9494002 C01 [X(C11H16)] 0.5557503 0.4452151 -0.5600355 -0.090808 0.1919329 -0.227469 0.3004831 -0.0894158 -0.0905279 -0.4854345 -0.0641071 0.023276 0.5486312 0.0871201 -0.1384039 -0.2443506 0.0705536 0.1657678 0.1137784 -0.033025 0.0464683 0.4666046 0.0753356 -0.1146279 -0.1023375 0.0885679 -0.0174306 0.2685956 0.1103398 0.0283829 -1.530236 -0.1601809 0.3701898 0.2049324 0.0368819 -0.0075421 -0.0719216 0.0250596 0.0394519 0.1669685 -0.0028471 -0.0102222 -0.0208986 0.0287184 -0.0467014 0.0579674 -0.0880899 -0.038853 -0.1660353 -0.1430836 0.0874112 0.1489977 -0.0015929 -0.0678783 0.1082135 0.0897766 -0.0374006 -0.1018366 -0.0307068 0.1448723 -0.0951768 -0.0025331 0.0827677 -0.1053283 -0.0421687 -0.0291707 0.1476554 -0.0355555 -0.0175188 -0.1013984 -0.0636803 -0.0468597 0.0203203 -0.0157421 0.0576852 0.1548969 -0.0137531 -0.0055963 -0.0000962 -0.0081813 0.0188264 -0.0237723 0.0258484 -0.0220346 -0.0464756 -0.038848 0.0639433 0.0300957 0.0831782 -0.0475613 -0.0244092 -0.0430001 0.0964247 -0.2970709 -0.4492556 0.4673158 -0.2729793 -0.1024386 0.1889244 0.9754737 0.2984954 -0.399536 0.3032703 0.1651488 -0.2086114 0.076242 0.3407015 -0.2356618 -0.2405188 -0.1521 0.2672134 -0.0610898 -0.0042088 -0.1304558 -0.0152636 -0.0036049 -0.0381186 -0.0565792 -0.1093108 0.1037211 0.5393305 0.3830258 -0.5103516 0.0016604 -0.3130236 0.2401619 -0.3122044 0.0232351 0.0271432 0.1600666 0.0304904 -0.0547192 -0.0415904 -0.04802 0.0610097 -0.0067328 0.0168246 0.0987163 0.0402131 -0.0353281 -0.0193251 -0.0612254 -0.0344526 -0.0302522 -0.0193744 -0.1172384 -0.0607604 -0.0643364 -0.0710099 0.0694346 0.10288 -0.05302 0.0445091 -0.0318548 0.1533313 -0.0893885 0.1875717 0.0646597 0.1466253 -0.0118489 0.0692909 0.0481347 0.2713181 0.0612977 0.0263167 0.0180888 0.0702614 0.0360723 0.0698139 -0.1047443 -0.0564411 0.0243308 0.0036137 0.0231554 0.0224823 -0.0109835 0.035102 0.0036316 0.0088874 0.1112969 -0.0130412 0.0467295 -0.1103448 0.2489484 0.0526717 -0.1165544 0.0537129 0.2320746 -0.009121 -0.1562441 -0.0158116 0.1054333 -0.1798159 -0.0923121 0.135429 0.0959074 0.0561169 -0.241246 -0.103768 -0.0844733 -0.0290986 -0.0247573 0.0363774 0.0300341 0.0064325 0.0143566 -0.0205277 0.1260863 -0.0610958 -0.0678996 -0.0477288 0.0566495 -0.077665 0.059117 -0.0052556 0.0497747 -0.1331428 0.08098 -0.0564741 -0.1872378 -0.0757838 -0.1045707 -0.0687865 -0.0178376 -0.0467528 -0.2018066 -0.0625891 0.0182087 -0.0842844 -0.0213257 0.0375621 -0.1738084 -0.232692 0.0379496 -0.0410272 -0.0542867 0.0528372 -0.1230156 -0.028491 0.1120994 0.0558542 0.0511647 -0.0465004 0.0610763 0.0075071 -0.0734733 184.9627537|8.3535931|106.690104|-15.1367978|-2.9967159|106.853712 0.000000170 -0.000000520 0.000001324 -0.000000359 -0.000000668 0.000000107 -0.000000113 -0.000002112 0.000002051 0.000000138 -0.000001713 0.000001677 -0.000000068 0.000000171 -0.000000286 -0.000000996 -0.000001232 -0.000000754 -0.000000795 -0.000002738 0.000001331 0.000000343 -0.000002433 0.000003236 0.000001214 0.000000362 0.000001904 0.000000361 -0.000001604 0.000002372 0.000000357 0.000000231 -0.000000294 0.000000737 0.000000446 0.000001069 0.000000288 0.000001540 -0.000001063 -0.000001066 -0.000001035 -0.000000566 0.000000612 0.000001412 -0.000000283 0.000000662 -0.000000437 0.000001718 0.000001620 0.000001203 0.000001780 -0.000000097 0.000001545 -0.000001752 -0.000000190 0.000001440 -0.000001874 0.000001078 0.000002466 -0.000000557 -0.000001191 0.000000075 -0.000002181 -0.000001128 -0.000001916 -0.000000150 0.000000254 0.000000821 -0.000000370 0.000001313 0.000002508 -0.000000136 -0.000000008 0.000002475 -0.000002634 -0.000001614 0.000000139 -0.000003236 -0.000001522 -0.000000426 -0.000002434 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7116,.3572,-.4437;2.1905,-1.0824,-.4851;2.4422,.7255,.8327;3.2301,-.1519,-.0442;2.3153,-1.5835,-1.45;1.6549,-1.6812,.283;1.9716,.2683,1.7229;2.7815,1.756,.9777;1.7084,1.0036,-1.3229;4.1277,.1249,-.5984;-.2536,.1969,-.003;-.9177,1.5605,-.0963;-.9296,-.5922,-1.1285;-.563,-.4703,1.187;-2.4008,1.031,-.2156;-.7658,2.1743,.8027;-.6157,2.149,-.9809;-2.2794,-.5191,-.4131;-.5434,-1.6158,-1.2415;-.8996,-.0808,-2.1036;-1.8673,-1.2243,.9113;-.4773,.0731,2.1351;-2.9897,1.2804,.6805;-2.9129,1.4784,-1.0813;-3.1505,-.9556,-.9284;-1.8003,-2.3189,.7631;-2.5827,-1.0586,1.7329; Gaussian 16 GINC-N7432 ZW519 D-TS-BCB-ABO-fo_tight_redo ES64L-G16RevC.02 75 C1[X(C11H16)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7116,.3572,-.4437;2.1905,-1.0824,-.4851;2.4422,.7255,.8327;3.2301,-.1519,-.0442;2.3153,-1.5835,-1.45;1.6549,-1.6812,.283;1.9716,.2683,1.7229;2.7815,1.756,.9777;1.7084,1.0036,-1.3229;4.1277,.1249,-.5984;-.2536,.1969,-.003;-.9177,1.5605,-.0963;-.9296,-.5922,-1.1285;-.563,-.4703,1.187;-2.4008,1.031,-.2156;-.7658,2.1743,.8027;-.6157,2.149,-.9809;-2.2794,-.5191,-.4131;-.5434,-1.6158,-1.2415;-.8996,-.0808,-2.1036;-1.8673,-1.2243,.9113;-.4773,.0731,2.1351;-2.9897,1.2804,.6805;-2.9129,1.4784,-1.0813;-3.1505,-.9556,-.9284;-1.8003,-2.3189,.7631;-2.5827,-1.0586,1.7329; D-TS-BCB-ABO-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 12 12 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9750310.1.houk_pod_gold.q/Gau-79018.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 1 2 2 2 3 3 3 4 11 11 11 12 12 12 13 13 13 14 14 15 15 15 18 18 21 21 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 20 21 22 18 23 24 21 25 26 27 1.5176 1.5161 1.6506 1.0913 2.0204 1.4632 1.0944 1.1115 1.4695 1.1059 1.0945 1.0906 1.5196 1.5318 1.3989 1.5793 1.0991 1.1045 1.5294 1.0999 1.1015 1.5316 1.0961 1.5673 1.1009 1.1009 1.556 1.1023 1.1066 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 1 12 12 13 11 11 11 15 15 16 11 11 11 18 18 19 11 11 21 12 12 12 18 18 23 13 13 13 15 15 21 14 14 14 18 18 26 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 22 18 23 24 23 24 24 15 21 25 21 25 25 18 26 27 26 27 27 95.8183 122.7417 103.7456 122.3955 107.7199 112.36 144.8416 102.6997 119.6278 109.8859 118.4114 118.4692 114.6808 111.8492 119.3169 117.4937 118.362 114.485 123.7701 100.2841 126.3737 126.3649 109.905 108.0501 116.0094 102.9622 112.556 106.3637 96.5502 112.9871 114.0675 112.2562 112.0184 108.6521 91.2121 113.5739 113.5349 113.7325 114.5806 109.3615 105.6665 118.8201 117.7993 105.5708 111.3973 111.0988 111.5966 109.8121 107.4063 100.0527 98.2064 117.3771 111.1957 112.9128 115.3266 98.9512 117.3546 110.1563 110.51 113.2377 106.7346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 2 3 3 3 4 4 4 9 9 9 5 5 6 6 7 7 8 8 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 12 12 13 13 11 11 11 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 22 22 22 12 12 12 23 23 23 24 24 24 13 13 13 15 15 15 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 14 12 13 14 12 13 14 12 13 14 3 10 3 10 2 10 2 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 21 22 21 22 18 23 24 18 23 24 18 23 24 15 21 25 15 21 25 15 21 25 18 26 27 18 26 27 13 21 25 13 21 25 13 21 25 14 26 27 14 26 27 14 26 27 -149.9332 74.297 -15.0403 -150.8102 100.1968 -35.573 -72.7622 149.737 152.1239 14.6231 33.6949 -103.806 -0.1521 175.2954 -172.9805 -61.3321 57.9244 86.1997 -162.1519 -42.8954 140.0822 -108.2694 10.9871 -44.2331 67.4152 -173.3283 153.6777 1.7846 -59.874 148.2329 62.345 -145.7584 -153.3726 -1.476 161.2805 -81.1496 43.5974 46.3514 163.9213 -71.3317 -67.7687 49.8012 174.5482 178.2732 61.6293 -64.1439 -65.466 177.89 52.1169 53.077 -63.5669 170.6599 -145.0998 79.896 87.1025 -47.9017 -24.9282 -159.9323 -9.3729 111.9303 -128.3625 -127.5191 -6.2159 113.4914 109.9165 -128.7803 -9.0731 54.5075 -58.8556 176.9919 171.0125 57.6494 -66.5031 -62.1642 -175.5273 60.3203 -13.8097 104.9301 -132.7098 121.7391 -119.5211 2.839 -29.6558 73.3017 -155.2436 -150.8296 -47.8721 83.5826 90.185 -166.8575 -35.4028 47.06 -76.6896 163.6281 -57.1266 179.1238 59.4415 172.6696 48.92 -70.7624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07064 0.00163 0.00415 0.00666 0.01018 0.01112 0.01429 0.01519 0.01568 0.01844 0.02139 0.02264 0.02383 0.02412 0.02788 0.02838 0.02935 0.03363 0.03445 0.03859 0.03871 0.03992 0.04179 0.04235 0.04342 0.04448 0.04649 0.04827 0.04958 0.05275 0.05513 0.05531 0.05995 0.06103 0.06538 0.06916 0.07022 0.07709 0.07877 0.08221 0.08631 0.08882 0.09910 0.10687 0.11114 0.14564 0.17371 0.19943 0.20478 0.21134 0.21834 0.22304 0.22362 0.23765 0.27124 0.28504 0.28967 0.29681 0.32323 0.32527 0.32896 0.33571 0.33674 0.33828 0.33914 0.33962 0.34196 0.34436 0.34582 0.35008 0.35852 0.35969 0.36579 0.36798 0.36960 R5 R3 R15 D29 D31 1 -0.69053 0.37591 0.19420 -0.13791 0.13666 D7 D2 A3 A5 D3 Angle between quadratic step and forces= 73.30 degrees. 1 2 0.00000252 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.86789 2.86509 3.11925 2.06231 3.81808 2.76511 2.06812 2.10042 2.77701 2.08985 2.06834 2.06097 2.87164 2.89463 2.64349 2.98452 2.07699 2.08717 2.89012 2.07847 2.08150 2.89427 2.07139 2.96171 2.08048 2.08041 2.94037 2.08296 2.09116 2.08245 1.67234 2.14225 1.81070 2.13620 1.88007 1.96105 2.52796 1.79245 2.08790 1.91787 2.06667 2.06768 2.00156 1.95214 2.08247 2.05065 2.06581 1.99814 2.16020 1.75029 2.20564 2.20548 1.91820 1.88583 2.02475 1.79703 1.96447 1.85640 1.68512 1.97200 1.99085 1.95924 1.95509 1.89634 1.59195 1.98224 1.98156 1.98501 1.99981 1.90872 1.84423 2.07380 2.05599 1.84256 1.94425 1.93904 1.94773 1.91658 1.87459 1.74625 1.71402 2.04862 1.94073 1.97070 2.01283 1.72702 2.04822 1.92259 1.92876 1.97637 1.86287 -2.61683 1.29673 -0.26250 -2.63213 1.74876 -0.62087 -1.26994 2.61340 2.65506 0.25522 0.58809 -1.81176 -0.00265 3.05948 -3.01908 -1.07045 1.01097 1.50447 -2.83009 -0.74867 2.44490 -1.88966 0.19176 -0.77201 1.17662 -3.02515 2.68218 0.03115 -1.04500 2.58715 1.08813 -2.54396 -2.67686 -0.02576 2.81488 -1.41633 0.76092 0.80898 2.86097 -1.24497 -1.18279 0.86919 3.04644 3.11145 1.07563 -1.11952 -1.14260 3.10477 0.90961 0.92637 -1.10945 2.97858 -2.53247 1.39445 1.52022 -0.83604 -0.43508 -2.79135 -0.16359 1.95355 -2.24035 -2.22563 -0.10849 1.98080 1.91840 -2.24764 -0.15836 0.95133 -1.02722 3.08909 2.98473 1.00617 -1.16070 -1.08497 -3.06353 1.05279 -0.24102 1.83138 -2.31622 2.12475 -2.08604 0.04955 -0.51759 1.27936 -2.70951 -2.63247 -0.83553 1.45879 1.57403 -2.91221 -0.61790 0.82135 -1.33849 2.85585 -0.99705 3.12630 1.03745 3.01365 0.85382 -1.23504 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 2.86788 2.86509 3.11925 2.06231 3.81809 2.76511 2.06812 2.10042 2.77701 2.08985 2.06834 2.06097 2.87164 2.89463 2.64349 2.98452 2.07699 2.08717 2.89013 2.07847 2.08150 2.89427 2.07139 2.96171 2.08048 2.08041 2.94037 2.08296 2.09116 2.08245 1.67235 2.14225 1.81070 2.13620 1.88007 1.96105 2.52797 1.79245 2.08790 1.91787 2.06667 2.06768 2.00156 1.95214 2.08247 2.05065 2.06581 1.99814 2.16020 1.75029 2.20564 2.20548 1.91820 1.88583 2.02475 1.79703 1.96447 1.85640 1.68512 1.97200 1.99085 1.95924 1.95509 1.89634 1.59195 1.98224 1.98156 1.98501 1.99981 1.90872 1.84423 2.07380 2.05599 1.84256 1.94425 1.93904 1.94773 1.91658 1.87459 1.74625 1.71402 2.04862 1.94073 1.97070 2.01283 1.72702 2.04822 1.92259 1.92876 1.97637 1.86287 -2.61683 1.29673 -0.26250 -2.63213 1.74876 -0.62087 -1.26994 2.61340 2.65506 0.25522 0.58809 -1.81175 -0.00265 3.05948 -3.01908 -1.07044 1.01097 1.50447 -2.83008 -0.74867 2.44490 -1.88966 0.19176 -0.77201 1.17662 -3.02515 2.68218 0.03115 -1.04500 2.58715 1.08813 -2.54396 -2.67686 -0.02576 2.81488 -1.41633 0.76092 0.80898 2.86097 -1.24497 -1.18279 0.86919 3.04644 3.11145 1.07563 -1.11952 -1.14260 3.10477 0.90961 0.92637 -1.10945 2.97858 -2.53247 1.39444 1.52022 -0.83605 -0.43508 -2.79135 -0.16359 1.95355 -2.24035 -2.22563 -0.10849 1.98080 1.91840 -2.24764 -0.15835 0.95133 -1.02722 3.08909 2.98473 1.00617 -1.16070 -1.08497 -3.06353 1.05279 -0.24102 1.83138 -2.31622 2.12475 -2.08603 0.04955 -0.51759 1.27936 -2.70951 -2.63247 -0.83553 1.45879 1.57402 -2.91221 -0.61790 0.82135 -1.33849 2.85585 -0.99705 3.12630 1.03745 3.01365 0.85382 -1.23504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000014 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.414616e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 1 2 2 2 3 3 3 4 11 11 11 12 12 12 13 13 13 14 14 15 15 15 18 18 21 21 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 20 21 22 18 23 24 21 25 26 27 1.5176 1.5161 1.6506 1.0913 2.0204 1.4632 1.0944 1.1115 1.4695 1.1059 1.0945 1.0906 1.5196 1.5318 1.3989 1.5793 1.0991 1.1045 1.5294 1.0999 1.1015 1.5316 1.0961 1.5673 1.1009 1.1009 1.556 1.1023 1.1066 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 1 12 12 13 11 11 11 15 15 16 11 11 11 18 18 19 11 11 21 12 12 12 18 18 23 13 13 13 15 15 21 14 14 14 18 18 26 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 22 18 23 24 23 24 24 15 21 25 21 25 25 18 26 27 26 27 27 95.8183 122.7417 103.7456 122.3955 107.7199 112.36 144.8416 102.6997 119.6278 109.8859 118.4114 118.4692 114.6808 111.8492 119.3169 117.4937 118.362 114.485 123.7701 100.2841 126.3737 126.3649 109.905 108.0501 116.0094 102.9622 112.556 106.3637 96.5502 112.9871 114.0675 112.2562 112.0184 108.6521 91.2121 113.5739 113.5349 113.7325 114.5806 109.3615 105.6665 118.8201 117.7993 105.5708 111.3973 111.0988 111.5966 109.8121 107.4063 100.0527 98.2064 117.3771 111.1957 112.9128 115.3266 98.9512 117.3546 110.1563 110.51 113.2377 106.7346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 2 3 3 3 4 4 4 9 9 9 5 5 6 6 7 7 8 8 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 12 12 13 13 11 11 11 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 22 22 22 12 12 12 23 23 23 24 24 24 13 13 13 15 15 15 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 14 12 13 14 12 13 14 12 13 14 3 10 3 10 2 10 2 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 21 22 21 22 18 23 24 18 23 24 18 23 24 15 21 25 15 21 25 15 21 25 18 26 27 18 26 27 13 21 25 13 21 25 13 21 25 14 26 27 14 26 27 14 26 -149.9332 74.297 -15.0403 -150.8102 100.1968 -35.573 -72.7622 149.737 152.1239 14.6231 33.6949 -103.806 -0.1521 175.2954 -172.9805 -61.3321 57.9244 86.1997 -162.1519 -42.8954 140.0822 -108.2694 10.9871 -44.2331 67.4152 -173.3283 153.6777 1.7846 -59.874 148.2329 62.345 -145.7584 -153.3726 -1.476 161.2805 -81.1496 43.5974 46.3514 163.9213 -71.3317 -67.7687 49.8012 174.5482 178.2732 61.6293 -64.1439 -65.466 177.89 52.1169 53.077 -63.5669 170.6599 -145.0998 79.896 87.1025 -47.9017 -24.9282 -159.9323 -9.3729 111.9303 -128.3625 -127.5191 -6.2159 113.4914 109.9165 -128.7803 -9.0731 54.5075 -58.8556 176.9919 171.0125 57.6494 -66.5031 -62.1642 -175.5273 60.3203 -13.8097 104.9301 -132.7098 121.7391 -119.5211 2.839 -29.6558 73.3017 -155.2436 -150.8296 -47.8721 83.5826 90.185 -166.8575 -35.4028 47.06 -76.6896 163.6281 -57.1266 179.1238 59.4415 172.6696 48.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 245 A 234 A 234 387 245 41 41 632.8571516883 27 27 27 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 -0.0217349222 0.000000 1.517620 0.000000 1.516139 2.251301 0.000000 1.650638 1.463235 1.469532 0.000000 2.267827 1.094400 3.249334 2.205136 0.000000 2.164746 1.111492 2.591167 2.219687 1.857145 0.000000 2.183965 2.597599 1.105898 2.209762 3.689787 2.444189 0.000000 2.263117 3.247349 1.094517 2.210346 4.154883 3.683168 1.850489 0.000000 1.091327 2.299066 2.294039 2.299171 2.660376 3.128925 3.144383 2.647733 0.000000 2.432161 2.285459 2.291188 1.090619 2.632252 3.186472 3.171400 2.637603 2.674013 0.000000 2.020440 2.800446 2.871508 3.501423 3.444254 2.692858 2.817007 3.550254 2.498531 4.422219 0.000000 2.912385 4.098350 3.584594 4.487691 4.708419 4.155813 3.650667 3.856839 2.951418 5.269637 1.519604 0.000000 2.889010 3.223210 4.117279 4.321235 3.408146 3.139745 4.157881 4.870530 3.089280 5.135374 1.531773 2.387417 0.000000 2.918533 3.279057 3.253778 4.000643 4.059256 2.683784 2.693904 4.023126 3.692077 5.054201 1.398874 2.428343 2.347455 0.000000 4.173468 5.061427 4.964578 5.756349 5.531732 4.904368 4.843266 5.367044 4.255830 6.602175 2.313235 1.579340 2.373216 2.756493 0.000000 3.315650 4.583025 3.520202 4.700680 5.356214 4.582026 3.460250 3.576173 3.465648 5.487281 2.195839 1.099096 3.377843 2.680043 2.239916 0.000000 2.985898 4.308334 3.829654 4.578403 4.768840 4.628514 4.188258 3.940955 2.613453 5.171379 2.213145 1.104485 2.763039 3.400423 2.241012 1.790079 0.000000 4.086193 4.505775 5.039319 5.534047 4.828998 4.160974 4.822171 5.720343 4.364516 6.442069 2.187342 2.505894 1.529388 2.346995 1.567268 3.320132 3.195142 0.000000 3.100653 2.886263 4.324096 4.220882 2.866447 2.675966 4.320015 5.229553 3.455233 5.026223 2.214416 3.397151 1.099878 2.685132 3.392278 4.311973 3.774487 2.214221 0.000000 3.125015 3.629201 4.521073 4.615309 3.608415 3.844818 4.796673 5.139924 2.930409 5.251882 2.215183 2.593010 1.101484 3.330598 2.655945 3.681077 2.512625 2.225711 1.796188 0.000000 4.140755 4.293661 4.730775 5.295924 4.816507 3.606862 4.198088 5.522461 4.768773 6.327713 2.336598 3.110083 2.332260 1.531579 2.576973 3.574315 4.065225 1.555976 2.557410 3.366533 0.000000 3.394431 3.913729 3.262738 4.306350 4.836883 3.324730 2.490989 3.845893 4.195350 5.355423 2.153301 2.717657 3.361253 1.096135 3.184835 2.504724 3.746697 3.176686 3.775951 4.262464 2.261231 0.000000 4.921216 5.811624 5.462293 6.423587 6.394010 5.522779 5.169637 5.798293 5.114886 7.323111 3.021096 2.230495 3.320063 3.034794 1.100943 2.399849 3.024955 2.222294 4.250454 3.737998 2.754397 3.144126 0.000000 4.801070 5.740860 5.736570 6.439776 6.070019 5.719226 5.760804 6.061581 4.651917 7.185820 3.142762 2.226680 2.867588 3.803242 1.100907 2.940048 2.395220 2.199532 3.900575 2.744027 3.516911 4.272325 1.774605 0.000000 5.059503 5.360833 6.099706 6.491554 5.526412 5.008609 5.896059 6.795148 5.253863 7.365399 3.252148 3.465376 2.259289 3.377199 2.239744 4.298784 4.008281 1.102255 2.707585 2.685648 2.259064 4.193973 2.759380 2.450315 0.000000 4.577213 4.360364 5.222262 5.536444 4.730350 3.546168 4.673527 6.135366 5.263201 6.554898 3.050913 4.070335 2.705075 2.264472 3.541181 4.610911 4.940296 2.202765 2.468240 3.746712 1.106596 3.058482 3.791652 4.365710 2.557932 0.000000 5.018309 5.263392 5.407727 6.145661 5.864881 4.521852 4.743675 6.104616 5.657275 7.201773 3.164537 3.602585 3.337352 2.173307 2.862931 3.823363 4.639260 2.233485 3.649160 4.302090 1.101984 2.423891 2.596999 3.803402 2.723229 1.772337 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;15;18;21;5;6;7;8;9;10;16;17;19;20;22;23;24;25;26;27/rA:27nC0C0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7116,.3571,-.4437;2.1904,-1.0824,-.4851;2.4423,.7255,.8327;3.2301,-.1519,-.0442;2.3153,-1.5835,-1.45;1.6549,-1.6812,.283;1.9716,.2683,1.7229;2.7815,1.7559,.9777;1.7084,1.0036,-1.3229;4.1277,.1249,-.5984;-.2536,.1969,-.003;-.9176,1.5606,-.0963;-.9296,-.5922,-1.1285;-.563,-.4703,1.187;-2.4008,1.031,-.2156;-.7658,2.1743,.8027;-.6157,2.149,-.9809;-2.2794,-.519,-.4131;-.5434,-1.6158,-1.2415;-.8996,-.0808,-2.1036;-1.8673,-1.2243,.9113;-.4773,.0731,2.1351;-2.9896,1.2805,.6805;-2.9129,1.4785,-1.0813;-3.1505,-.9555,-.9284;-1.8003,-2.3189,.7631;-2.5827,-1.0586,1.733; 2.3985993 0.7742335 0.7287842 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= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -428.153615507663 -428.153615508 1 0.1225 4.228682527626e+02 -2.254325830816e+03 7.704685457798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221098986 LenY= 3221038520 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. 0.1225 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8082 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406330. 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= 27495 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 1.99D+02 7.57D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.04D+01 5.59D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 7.83D-01 1.74D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.43D-02 1.51D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.51D-04 1.13D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.57D-06 1.05D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.41D-08 1.10D-05. 37 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.18D-10 8.03D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 9.28D-13 8.52D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 7.37D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 611 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.963 8.353 106.690 -15.137 -2.997 106.854 176.414 5.873 123.798 -14.872 -5.990 130.446 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 C C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.02286 -0.00123 -0.00186 -0.02943 0.00023 -0.00220 -0.00207 0.00016 -0.00105 0.00185 -0.10461 0.03477 0.00323 0.09903 -0.01444 -0.00022 -0.00030 -0.00888 -0.00037 -0.00008 -0.01840 -0.00258 0.00017 -0.00039 -0.00028 0.00526 0.00201 -12.85100 -0.69282 -1.04398 -16.54500 0.51873 -4.91518 -4.61837 0.36504 -2.35046 4.13682 -58.80091 19.54463 1.81533 55.66462 -8.11497 -0.48408 -0.66729 -4.98963 -0.83755 -0.16888 -10.34188 -5.75521 0.39048 -0.87536 -0.62138 11.76112 4.48868 -4.58556 -0.24722 -0.37252 -5.90367 0.18510 -1.75386 -1.64795 0.13026 -0.83870 1.47612 -20.98163 6.97401 0.64775 19.86252 -2.89562 -0.17273 -0.23810 -1.78042 -0.29886 -0.06026 -3.69024 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