Gaussian 16 GINC-MOLSCI-D140-83 FOO A-TS-cubene-fo_tight_redo_2 ES64L-G16RevC.02 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 36 200 (5D, 7F) def2SVP 60 60 60 60 60 60 C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2356,.0006,-.1088;.5065,-1.1599,.5831;.5077,1.1606,.5827;.6105,0,-1.2344;1.3507,0,1.224;1.4618,-1.161,-.6445;.0674,-2.0018,1.1364;1.4629,1.1603,-.645;.0696,2.0032,1.1358;2.2964,-.0006,.0054;1.6793,0,2.2677;1.8855,-2.0213,-1.1788;1.8874,2.02,-1.1795;3.3902,-.0011,.0734;-2.1583,.0001,-.0611;-2.0097,.0003,1.0177;-2.039,.9349,-.603;-2.0388,-.9348,-.6027;-4.0815,.0001,-.0321;-4.3988,.9074,.496;-4.4215,-.0002,-1.0746;-4.3987,-.9071,.4964; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-43453.inp" -scrdir="/home/foo/scratch/" cpu=64-127 mem=512GB #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 A-TS-cubene-fo_tight_redo_2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 19 19 19 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 20 21 22 1.5415 1.5415 1.4081 1.9234 1.5713 1.5555 1.099 1.5713 1.5554 1.099 1.5558 1.5557 1.5425 1.0942 1.5702 1.0978 1.5702 1.0978 1.0959 1.0891 1.0871 1.0871 1.9234 1.0968 1.0965 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 16 17 17 18 15 15 15 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 19 18 19 19 20 21 22 21 22 22 97.6451 93.9668 118.0303 93.9688 118.1053 128.3533 83.4526 86.6711 127.6141 89.5686 125.0881 129.9571 83.4513 86.6674 127.6246 89.5702 125.0828 129.9548 91.4927 91.4901 96.4948 95.195 90.3937 123.3941 90.3914 123.3915 124.714 87.861 89.9577 128.4385 84.0503 127.6984 125.1266 87.8654 89.9567 128.4378 84.0513 127.6966 125.1259 90.0799 90.0817 124.2561 95.3209 123.7722 123.772 83.5785 82.9725 82.9862 118.5989 118.5969 96.9798 118.6334 96.7378 96.7455 107.2474 107.2019 107.248 111.6103 111.6217 111.6105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 1 1 15 15 19 19 16 16 -1 -2 180.5583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9876 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 16 16 16 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 22 20 21 22 20 21 22 -3.8873 -93.8349 126.0542 90.6616 0.714 -139.3969 -131.4729 138.5796 -1.5313 3.8873 93.8369 -126.0511 -90.6598 -0.7102 139.4018 131.4208 -138.6296 1.4824 -0.7129 -97.2512 97.2474 0.7091 -131.6755 131.7862 58.5497 178.4979 -61.3937 -58.5278 61.4204 -178.4712 179.9622 -60.0896 60.0188 3.7953 -86.6335 140.002 90.494 0.0652 -133.2993 -128.2841 141.2871 7.9226 -0.6451 83.4026 -139.3745 -84.1117 -0.064 137.1589 137.8462 -138.1061 -0.8832 -3.7953 86.6357 -140.0036 -90.4901 -0.0591 133.3016 128.2943 -141.2748 -7.9141 0.6417 -83.4071 139.3728 84.1068 0.0581 -137.1621 -137.8597 138.0916 0.8714 0.7053 -89.4751 139.939 92.3756 2.1952 -128.3907 -0.7016 89.4774 -139.9376 -92.3741 -2.1952 128.3898 -0.0646 95.2565 -132.4034 -95.2625 0.0585 132.3987 132.3394 -132.3396 0.0006 0.0652 -90.0242 132.7602 87.9191 -2.1704 -139.3859 -139.3622 130.5483 -6.6672 -0.0591 90.0288 -132.7556 -87.9175 2.1704 139.3861 139.3656 -130.5465 6.6692 60.0171 -179.9957 -60.0081 -59.9873 59.9999 179.9875 -179.9789 -59.9918 59.9958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 210 A 200 A 334 210 514.4624810574 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.16435 0.00129 0.00159 0.00980 0.01144 0.01254 0.01351 0.01397 0.01571 0.01863 0.01979 0.02245 0.02339 0.02507 0.02734 0.02787 0.02823 0.02909 0.02980 0.04045 0.04051 0.04664 0.05216 0.05273 0.05449 0.05547 0.05904 0.07486 0.07633 0.07762 0.08288 0.08358 0.09818 0.10401 0.10713 0.10801 0.11060 0.11626 0.13408 0.13905 0.14200 0.14752 0.14950 0.16160 0.16802 0.24569 0.26269 0.27733 0.34515 0.34517 0.34970 0.34972 0.35061 0.35397 0.35566 0.35744 0.35813 0.35910 0.36605 0.36799 1.870725796e-14 0.00000000e+00 Linear search 1 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.93751 2.93751 2.78374 3.50201 2.95861 2.94940 2.07620 2.95861 2.94940 2.07620 2.92664 2.92664 2.92852 2.06982 2.96165 2.07314 2.96165 2.07314 2.07226 2.06157 2.05978 2.05978 3.75285 2.07131 2.07097 2.07131 1.63972 1.58435 2.13689 1.58435 2.13689 2.21733 1.50906 1.55268 2.19996 1.56589 2.18851 2.22792 1.50906 1.55268 2.19996 1.56589 2.18851 2.22792 1.61374 1.61374 1.65922 1.62450 1.57674 2.16942 1.57674 2.16942 2.17293 1.53230 1.56863 2.22565 1.49458 2.23280 2.18095 1.53230 1.56863 2.22565 1.49458 2.23280 2.18095 1.57190 1.57190 2.17993 1.63357 2.16616 2.16616 1.60280 1.60020 1.60020 2.09167 2.09167 1.54468 2.09509 1.53846 1.53846 1.84813 1.84953 1.84813 1.96840 1.96834 1.96840 3.14748 3.14159 -0.02888 -1.59589 2.27979 1.55644 -0.01057 -2.41808 -2.34862 2.36756 -0.03995 0.02888 1.59589 -2.27979 -1.55644 0.01057 2.41808 2.34862 -2.36756 0.03995 0.01066 -1.65058 1.65058 -0.01066 -2.31097 2.31097 1.04750 3.14080 -1.04580 -1.04750 1.04580 -3.14080 3.14159 -1.04829 1.04829 0.02865 -1.54842 2.40292 1.58160 0.00453 -2.32732 -2.28899 2.41712 0.08527 0.01006 1.50466 -2.40281 -1.49908 -0.00448 2.37123 2.39829 -2.39029 -0.01458 -0.02865 1.54842 -2.40292 -1.58160 -0.00453 2.32732 2.28899 -2.41712 -0.08527 -0.01006 -1.50466 2.40281 1.49908 0.00448 -2.37123 -2.39829 2.39029 0.01458 -0.01062 -1.58218 2.39728 1.60714 0.03558 -2.26814 0.01062 1.58218 -2.39728 -1.60714 -0.03558 2.26814 -0.00451 1.62905 -2.32932 -1.62905 0.00451 2.32932 2.32481 -2.32481 -0.00000 0.00453 -1.56745 2.33931 1.53688 -0.03509 -2.41152 -2.40175 2.30946 -0.06696 -0.00453 1.56745 -2.33931 -1.53688 0.03509 2.41152 2.40175 -2.30946 0.06696 1.04694 3.14159 -1.04694 -1.04620 1.04845 -3.14009 3.14009 -1.04845 1.04620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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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0.000060 0.000040 YES YES YES YES -2.586266e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 19 19 19 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 20 21 22 1.5545 1.5545 1.4731 1.8532 1.5656 1.5608 1.0987 1.5656 1.5608 1.0987 1.5487 1.5487 1.5497 1.0953 1.5672 1.0971 1.5672 1.0971 1.0966 1.0909 1.09 1.09 1.9859 1.0961 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 16 17 17 18 15 15 15 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 19 18 19 19 20 21 22 21 22 22 93.9493 90.7766 122.4351 90.7766 122.4351 127.0434 86.4631 88.962 126.0484 89.7192 125.3923 127.6507 86.4631 88.962 126.0484 89.7192 125.3923 127.6507 92.4607 92.4607 95.0663 93.0773 90.3404 124.2984 90.3404 124.2984 124.4997 87.7945 89.8759 127.5202 85.633 127.9302 124.9591 87.7945 89.8759 127.5202 85.633 127.9302 124.9591 90.0634 90.0634 124.9006 93.5964 124.1121 124.1121 91.8335 91.6845 91.6845 119.8439 119.8439 88.5038 120.0396 88.1472 88.1472 105.8899 105.9704 105.8899 112.7808 112.7775 112.7808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 1 15 19 16 -1 180.3374 -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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 16 16 16 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 5 8 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133.2018 -133.2018 0.0 0.2593 -89.8082 134.0326 88.0569 -2.0106 -138.1699 -137.61 132.3225 -3.8367 -0.2593 89.8082 -134.0326 -88.0569 2.0106 138.1699 137.61 -132.3225 3.8367 59.9855 180.0 -59.9855 -59.9427 60.0718 -179.9137 179.9137 -60.0718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0134403161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 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3.627644 2.996410 4.140506 3.651440 3.085316 4.200895 4.133542 4.643634 4.971739 4.228569 5.048850 5.716967 1.089988 1.887247 1.888291 0.000000 3.839087 4.855073 4.855073 4.867733 5.696110 5.745041 4.869510 5.745040 4.869510 6.463556 6.350510 6.429507 6.429507 7.560017 1.985921 2.240733 2.234274 2.234274 0.000000 4.272670 5.383303 4.983029 5.383862 5.970524 6.348759 5.467239 6.011264 4.751275 6.844579 6.531621 7.143750 6.608738 7.928537 2.517388 2.499392 2.492734 3.108237 1.096092 0.000000 4.269872 5.379710 5.379710 5.022987 6.297642 6.022586 5.476005 6.022586 5.476005 6.848115 7.066795 6.612601 6.612601 7.935742 2.518439 3.114550 2.494804 2.494804 1.095911 1.825563 0.000000 4.272670 4.983029 5.383303 5.383862 5.970524 6.011264 4.751275 6.348759 5.467239 6.844579 6.531621 6.608738 7.143750 7.928537 2.517388 2.499392 3.108237 2.492734 1.096092 1.825678 1.825563 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2947,0,-.0528;.5435,-1.1364,.5971;.5435,1.1364,.5971;.5847,0,-1.2347;1.4215,0,1.2207;1.4615,-1.1424,-.6651;.1449,-2.0037,1.1412;1.4615,1.1424,-.6651;.1449,2.0037,1.1412;2.3298,0,-.0349;1.7892,0,2.2525;1.8609,-2.0151,-1.1966;1.8609,2.0151,-1.1966;3.4262,0,-.0161;-2.1478,0,-.0401;-2.1753,0,1.0505;-2.1836,.9441,-.5836;-2.1836,-.9441,-.5836;-4.1338,0,-.0382;-4.4333,.9128,.4894;-4.4363,0,-1.0915;-4.4333,-.9128,.4894; 3.3339941 0.8745382 0.8559395 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 -0.0000 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=878420521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.47D+02 8.55D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.62D+01 6.66D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 7.38D-01 9.71D-02. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 7.46D-03 8.91D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 4.83D-05 6.81D-04. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 3.23D-07 5.99D-05. 59 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 1.74D-09 3.94D-06. 23 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 7.35D-12 2.31D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 3.60D-14 2.43D-08. 1 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 1.94D-16 3.68D-09. 1 vectors produced by pass 10 Test12= 1.71D-14 1.45D-09 XBig12= 1.87D-17 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-15 Solved reduced A of dimension 483 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.122 -0.002 89.907 -13.712 0.002 88.126 190.012 -0.006 105.315 -22.030 0.006 114.024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H C H C H H H H C H H H C H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 1 1 1 13 1 1 1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -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 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -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 0.00001 0.00001 0.00000 -0.00000 -0.00001 -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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.7946 -0.003 -0.6072 0.0021 1.0 -0.0023 0.6072 6.0E-4 0.7946 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 1 C 13 0.3742 0.8398 -0.3933 0.5983 -0.5427 -0.5895 0.7085 0.0147 0.7055 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 -0.3746 0.8399 0.3927 0.5948 0.5426 -0.5932 0.7113 -0.0114 0.7028 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 3 C 13 0.9381 -0.0012 0.3463 0.0026 1.0 -0.0037 -0.3463 0.0044 0.9381 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 C 13 -0.0062 1.0 0.0033 0.9064 0.007 -0.4223 0.4223 -4.0E-4 0.9065 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 0.7745 -0.0764 0.628 -0.5553 -0.5575 0.6171 -0.303 0.8267 0.4742 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 C 13 -0.5849 0.6155 0.5282 0.7113 0.0763 0.6988 0.3898 0.7844 -0.4825 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 H 1 0.775 0.0745 0.6275 -0.5537 0.5586 0.6175 0.3046 0.8261 -0.4742 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 C 13 0.5832 0.6149 -0.5308 0.7133 -0.0749 0.6969 -0.3888 0.785 0.4823 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.9815 -6.0E-4 0.1914 -0.1914 -0.0076 0.9815 -8.0E-4 1.0 0.0075 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 C 13 0.3124 1.0E-4 0.9499 0.9484 -0.0573 -0.3119 0.0544 0.9984 -0.018 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 -0.3632 0.8011 0.4757 0.7912 -0.0045 0.6116 -0.4921 -0.5985 0.6322 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 H 1 0.3639 0.8006 -0.476 0.7916 0.0035 0.611 -0.4908 0.5992 0.6325 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 0.0015 0.9999 -0.0129 -0.0752 0.013 0.9971 0.9972 -6.0E-4 0.0752 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 0.9967 1.0E-4 -0.0806 -0.0 1.0 6.0E-4 0.0806 -6.0E-4 0.9967 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 0.1597 -3.0E-4 0.9872 0.9872 9.0E-4 -0.1597 -8.0E-4 1.0 4.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 H 1 -0.0081 0.7446 -0.6675 0.9392 -0.2235 -0.2607 0.3433 0.629 0.6975 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 0.008 0.745 0.667 0.9388 0.2241 -0.2616 0.3443 -0.6283 0.6976 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 H 1 -7.0E-4 1.0 -0.0053 0.0614 0.0053 0.9981 0.9981 4.0E-4 -0.0614 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 0.0579 -0.4868 0.8716 0.9716 0.2281 0.0628 -0.2294 0.8432 0.4862 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 -4.0E-4 1.0 -2.0E-4 0.9337 3.0E-4 -0.3582 0.3582 3.0E-4 0.9337 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 1.32399337e-01 2.87916124e-05 8.04726547e-01 1.92121900e+02 -2.23432001e-03 8.99067466e+01 -1.37122107e+01 2.27411159e-03 8.81261941e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 1 1 1 6 1 1 1 0.055571574 -0.000041104 -0.001326837 0.000049485 0.000034636 -0.000005984 0.000013699 -0.000027985 -0.000011829 0.000091033 0.000014844 -0.000108927 0.000025220 0.000014138 0.000027940 -0.000004397 0.000009849 0.000024791 -0.000006941 -0.000003841 -0.000006380 0.000016515 -0.000004021 0.000034186 -0.000014419 0.000003725 -0.000009060 -0.000018875 -0.000011646 -0.000013934 0.000002846 -0.000000361 -0.000000878 -0.000002589 -0.000002330 0.000003702 -0.000000914 0.000003159 0.000005384 0.000003298 -0.000000470 -0.000001152 -0.104134539 0.000008508 0.002149464 0.000000544 0.000000951 -0.000000555 -0.000006648 0.000004818 -0.000008655 -0.000004679 -0.000003445 -0.000009136 0.048448011 0.000000747 -0.000737347 -0.000009305 0.000001367 -0.000000946 -0.000010334 -0.000000016 -0.000002550 -0.000008585 -0.000001523 -0.000001299 0.104134539 0.015708697 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.4502 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=878420521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 2.36D+02 8.40D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 1.97D+01 6.53D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 7.58D-01 2.08D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 1.78D-02 2.87D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 2.00D-04 2.10D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 2.02D-06 3.07D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 2.45D-08 2.64D-05. 44 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 2.45D-10 2.32D-06. 10 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 2.27D-12 2.12D-07. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 1.85D-14 1.59D-08. 1 vectors produced by pass 10 Test12= 1.71D-14 1.45D-09 XBig12= 1.76D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 520 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6984 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=878420521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 1.94D+02 7.11D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 1.51D+01 5.88D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 5.85D-01 1.53D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 1.34D-02 2.79D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.45D-04 1.90D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.75D-06 3.05D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 2.03D-08 2.17D-05. 45 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 1.70D-10 2.28D-06. 11 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 1.44D-12 2.08D-07. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 1.20D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 521 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7265 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=878420521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 1.89D+02 6.91D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 1.47D+01 5.80D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 5.70D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 1.33D-02 2.82D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.43D-04 1.91D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.73D-06 3.04D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 2.02D-08 1.97D-05. 45 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 1.65D-10 2.24D-06. 11 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 1.36D-12 2.00D-07. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 1.11D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 521 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -387.410379430483 -387.444537329649 -0.034157899166 -387.482406206063 -0.037868876414 -387.489647267586 -0.007241061523 -387.490448270070 -0.000801002483 -387.490881511427 -0.000433241357 -387.490965377193 -0.000083865767 -387.490998109480 -0.000032732287 -387.491022301832 -0.000024192352 -387.491028515924 -0.000006214093 -387.491028995290 -0.000000479366 -387.491029061112 -0.000000065822 -387.491029066900 -0.000000005788 -387.491029067606 -0.000000000706 -387.491029067808 -0.000000000202 -387.491029067841 -0.000000000032 -387.491029067843 -0.000000000003 -387.491029068 17 0.7269 3.829162674541e+02 -1.918791479872e+03 6.368029439478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372142 LenY= 68719327601 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. 0.7269 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=878420521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 1.89D+02 6.90D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 1.47D+01 5.80D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 5.70D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 1.33D-02 2.82D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.43D-04 1.91D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.73D-06 3.04D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 2.02D-08 1.96D-05. 45 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 1.65D-10 2.24D-06. 11 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 1.36D-12 2.00D-07. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 1.11D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 521 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.06 Bohr**3. 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3.33399 0.87454 0.85594 481277.4 138.44 145.60 156.24 331.51 370.43 412.11 415.24 827.66 903.01 937.95 963.92 1015.25 1036.95 1038.47 1201.71 1214.44 1226.18 1235.68 1238.56 1264.81 1304.70 1307.87 1355.21 1449.76 1459.79 1484.58 1548.51 1557.92 1579.49 1587.09 1599.00 1615.96 1628.95 1679.57 1690.35 1702.16 1702.77 1735.69 1770.51 1789.79 1804.79 1805.35 1824.98 1922.52 1930.13 2058.24 2059.86 4410.95 4417.82 4496.09 4497.19 4526.52 4528.52 4543.20 4567.45 4644.11 4648.53 4722.16 4736.49 0.183309 0.192095 0.193039 0.149515 -387.307720 -387.298934 -387.297990 -387.341514 120.542 35.240 91.605 0.000 0.000 0.000 0.889 2.981 40.548 0.889 2.981 29.245 118.764 29.278 21.812 1 0.603 1.952 3.529 2 0.604 1.948 3.431 3 0.606 1.942 3.294 4 0.652 1.795 1.876 5 0.667 1.750 1.679 6 0.684 1.699 1.495 7 0.685 1.695 1.482 8 0.932 1.085 0.494 0.169007e-68 -68.772094 -158.353599 0.349993e+16 15.544060 35.791521 0.515529e-82 -82.287747 -189.474540 1 0.213438e+01 0.329271 0.758175 2 0.202747e+01 0.306955 0.706790 3 0.188657e+01 0.275672 0.634758 4 0.854646e+00 -0.068214 -0.157068 5 0.755340e+00 -0.121858 -0.280588 6 0.668942e+00 -0.174611 -0.402057 7 0.663120e+00 -0.178408 -0.410799 8 0.266152e+00 -0.574870 -1.323688 0.106760e+03 2.028407 4.670580 1 0.269216e+01 0.430101 0.990344 2 0.258822e+01 0.413000 0.950969 3 0.245170e+01 0.389467 0.896781 4 0.149016e+01 0.173233 0.398884 5 0.140584e+01 0.147934 0.340632 6 0.133516e+01 0.125532 0.289047 7 0.133050e+01 0.124015 0.285554 8 0.106642e+01 0.027930 0.064312 0.100000e+01 0.000000 0.000000 0.596730e+08 7.775778 17.904391 0.549382e+06 5.739875 13.216550 A-TS-cubene-fo_tight_redo_2 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2080 -0.0000 1.4511 1.4659 -60.0281 -58.9805 -62.6577 -0.0000 0.4975 -0.0000 0.5273 1.5749 -2.1023 -0.0000 0.4975 -0.0000 19.0129 -0.0000 11.7047 -1.7673 -0.0000 -0.2852 -2.1997 0.0000 -0.3378 -0.0000 -1649.0494 -301.1975 -282.3464 0.0000 1.3230 0.0000 -0.0000 9.7971 -0.0000 -305.5105 -298.1119 -93.3608 -0.0000 -5.9081 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -387.4910291 0.726911 0. 0.089606 7.21E-9 1.909E-6 0.1833089 0.1920951 -387.2989339 -387.2979897 -387.341514 C01 [X(C10H12)] 0.0767563 0.0001109 0.5716133 0.0700032 0.0000951 0.5294436 0.0000295 -0.0535473 -0.0000861 0.2222317 -0.0000415 -0.0966206 -0.0548918 0.0726492 -0.0644056 -0.0149989 0.100314 -0.2651411 -0.0817195 -0.0924008 0.0116008 -0.0549085 -0.0726316 -0.0642974 0.0150092 0.1004835 0.2651219 -0.0816991 0.0923866 0.0114481 0.3357406 -0.0001078 -0.2438278 0.0000343 -0.0475359 -0.0000123 0.4211679 -0.0001089 -0.2709187 -0.0284278 0.0000065 0.0400978 -0.000015 -0.0427733 -0.0000145 -0.060326 0.0000001 -0.0832574 -0.0179109 -0.0598915 -0.0906361 -0.2886944 0.1093859 0.0064751 -0.2128569 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0.000000000 0.000002937 0.000001607 0.000000001 0.000002937 0.000000059 0.000000001 0.000004931 0.000000060 -0.000000010 -0.000002266 -0.000001233 0.000000000 -0.000002297 0.000000877 -0.000000003 -0.000002288 0.000000877 0.000000010 -0.000002284 0.000000236 0.000000003 -0.000004835 -0.000000493 -0.000000003 -0.000005200 0.000001531 -0.000000002 -0.000005177 -0.000000493 -0.000000002 -0.000005199 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2826,-.0001,-.0485;.5497,-1.1364,.6091;.55,1.1363,.6086;.6073,-.0004,-1.2225;1.4222,0,1.2403;1.4789,-1.1429,-.6449;.1461,-2.0035,1.1498;1.4792,1.142,-.6454;.1467,2.0038,1.1489;2.3417,-.0004,-.0072;1.7808,.0001,2.2752;1.8828,-2.0157,-1.1727;1.8834,2.0145,-1.1736;3.4379,-.0006,.0213;-2.1357,.0002,-.0523;-2.1729,.0004,1.038;-2.1665,.9442,-.5962;-2.1668,-.9441,-.5958;-4.1216,.0005,-.068;-4.4257,.9135,.4568;-4.4148,.0003,-1.1239;-4.426,-.9122,.4572; Gaussian 16 GINC-MOLSCI-D140-83 FOO A-TS-cubene-fo_tight_redo_2 ES64L-G16RevC.02 60 C1[X(C10H12)] 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2826,-.0001,-.0485;.5497,-1.1364,.6091;.55,1.1363,.6086;.6073,-.0004,-1.2225;1.4222,0,1.2403;1.4789,-1.1429,-.6449;.1461,-2.0035,1.1498;1.4792,1.142,-.6454;.1467,2.0038,1.1489;2.3417,-.0004,-.0072;1.7808,.0001,2.2752;1.8828,-2.0157,-1.1727;1.8834,2.0145,-1.1736;3.4379,-.0006,.0213;-2.1357,.0002,-.0523;-2.1729,.0004,1.038;-2.1665,.9442,-.5962;-2.1668,-.9441,-.5958;-4.1216,.0005,-.068;-4.4257,.9135,.4568;-4.4148,.0003,-1.1239;-4.426,-.9122,.4572; A-TS-cubene-fo_tight_redo_2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Structure from the checkpoint file: "/home/foo/scratch/Gau-43455.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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 19 19 19 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 20 21 22 1.5545 1.5545 1.4731 1.8532 1.5656 1.5608 1.0987 1.5656 1.5608 1.0987 1.5487 1.5487 1.5497 1.0953 1.5672 1.0971 1.5672 1.0971 1.0966 1.0909 1.09 1.09 1.9859 1.0961 1.0959 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 16 17 17 18 15 15 15 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 19 18 19 19 20 21 22 21 22 22 93.9493 90.7766 122.4351 90.7766 122.4351 127.0434 86.4631 88.962 126.0484 89.7192 125.3923 127.6507 86.4631 88.962 126.0484 89.7192 125.3923 127.6507 92.4607 92.4607 95.0663 93.0773 90.3404 124.2984 90.3404 124.2984 124.4997 87.7945 89.8759 127.5202 85.633 127.9302 124.9591 87.7945 89.8759 127.5202 85.633 127.9302 124.9591 90.0634 90.0634 124.9006 93.5964 124.1121 124.1121 91.8335 91.6845 91.6845 119.8439 119.8439 88.5038 120.0396 88.1472 88.1472 105.8899 105.9704 105.8899 112.7808 112.7775 112.7808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 1 1 15 15 19 19 16 16 -1 -2 180.3374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 16 16 16 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 22 20 21 22 20 21 22 -1.6549 -91.4376 130.6221 89.1772 -0.6055 -138.5458 -134.5659 135.6513 -2.289 1.6549 91.4376 -130.6221 -89.1772 0.6055 138.5458 134.5659 -135.6513 2.289 0.6107 -94.5712 94.5712 -0.6107 -132.409 132.409 60.0172 179.9544 -59.92 -60.0172 59.92 -179.9544 180.0 -60.0628 60.0628 1.6415 -88.7177 137.6769 90.6188 0.2596 -133.3458 -131.1497 138.4911 4.8857 0.5763 86.2108 -137.6708 -85.8912 -0.2567 135.8616 137.4119 -136.9536 -0.8353 -1.6415 88.7177 -137.6769 -90.6188 -0.2596 133.3458 131.1497 -138.4911 -4.8857 -0.5763 -86.2108 137.6708 85.8912 0.2567 -135.8616 -137.4119 136.9536 0.8353 -0.6086 -90.6525 137.354 92.0825 2.0386 -129.9548 0.6086 90.6525 -137.354 -92.0825 -2.0386 129.9548 -0.2585 93.338 -133.4603 -93.338 0.2585 133.4603 133.2018 -133.2018 0.0 0.2593 -89.8082 134.0326 88.0569 -2.0106 -138.1699 -137.61 132.3225 -3.8367 -0.2593 89.8082 -134.0326 -88.0569 2.0106 138.1699 137.61 -132.3225 3.8367 59.9855 180.0 -59.9855 -59.9427 60.0718 -179.9137 179.9137 -60.0718 59.9427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.16435 0.00129 0.00159 0.00980 0.01144 0.01254 0.01351 0.01397 0.01571 0.01863 0.01979 0.02245 0.02339 0.02507 0.02734 0.02787 0.02823 0.02909 0.02980 0.04045 0.04051 0.04664 0.05216 0.05273 0.05449 0.05547 0.05904 0.07486 0.07633 0.07762 0.08288 0.08358 0.09818 0.10401 0.10713 0.10801 0.11060 0.11626 0.13408 0.13905 0.14200 0.14752 0.14950 0.16160 0.16802 0.24569 0.26269 0.27733 0.34515 0.34517 0.34970 0.34972 0.35061 0.35397 0.35566 0.35744 0.35813 0.35910 0.36605 0.36799 R23 R4 A47 A48 A54 1 0.61181 -0.60263 0.18494 0.18494 -0.18422 A53 A51 A46 R3 A55 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.93751 2.93751 2.78374 3.50201 2.95861 2.94940 2.07620 2.95861 2.94940 2.07620 2.92664 2.92664 2.92852 2.06982 2.96165 2.07314 2.96165 2.07314 2.07226 2.06157 2.05978 2.05978 3.75285 2.07131 2.07097 2.07131 1.63972 1.58435 2.13689 1.58435 2.13689 2.21733 1.50906 1.55268 2.19996 1.56589 2.18851 2.22792 1.50906 1.55268 2.19996 1.56589 2.18851 2.22792 1.61374 1.61374 1.65922 1.62450 1.57674 2.16942 1.57674 2.16942 2.17293 1.53230 1.56863 2.22565 1.49458 2.23280 2.18095 1.53230 1.56863 2.22565 1.49458 2.23280 2.18095 1.57190 1.57190 2.17993 1.63357 2.16616 2.16616 1.60280 1.60020 1.60020 2.09167 2.09167 1.54468 2.09509 1.53846 1.53846 1.84813 1.84953 1.84813 1.96840 1.96834 1.96840 3.14748 3.14159 -0.02888 -1.59589 2.27979 1.55644 -0.01057 -2.41808 -2.34862 2.36756 -0.03995 0.02888 1.59589 -2.27979 -1.55644 0.01057 2.41808 2.34862 -2.36756 0.03995 0.01066 -1.65058 1.65058 -0.01066 -2.31097 2.31097 1.04750 3.14080 -1.04580 -1.04750 1.04580 -3.14080 3.14159 -1.04829 1.04829 0.02865 -1.54842 2.40292 1.58160 0.00453 -2.32732 -2.28899 2.41712 0.08527 0.01006 1.50466 -2.40281 -1.49908 -0.00448 2.37123 2.39829 -2.39029 -0.01458 -0.02865 1.54842 -2.40292 -1.58160 -0.00453 2.32732 2.28899 -2.41712 -0.08527 -0.01006 -1.50466 2.40281 1.49908 0.00448 -2.37123 -2.39829 2.39029 0.01458 -0.01062 -1.58218 2.39728 1.60714 0.03558 -2.26814 0.01062 1.58218 -2.39728 -1.60714 -0.03558 2.26814 -0.00451 1.62905 -2.32932 -1.62905 0.00451 2.32932 2.32481 -2.32481 -0.00000 0.00453 -1.56745 2.33931 1.53688 -0.03509 -2.41152 -2.40175 2.30946 -0.06696 -0.00453 1.56745 -2.33931 -1.53688 0.03509 2.41152 2.40175 -2.30946 0.06696 1.04694 3.14159 -1.04694 -1.04620 1.04845 -3.14009 3.14009 -1.04845 1.04620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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2.07131 2.07097 2.07131 1.63972 1.58435 2.13690 1.58435 2.13690 2.21733 1.50906 1.55268 2.19996 1.56589 2.18851 2.22792 1.50906 1.55268 2.19996 1.56589 2.18851 2.22792 1.61374 1.61374 1.65922 1.62450 1.57674 2.16942 1.57674 2.16942 2.17293 1.53230 1.56863 2.22565 1.49458 2.23280 2.18095 1.53230 1.56863 2.22565 1.49458 2.23280 2.18095 1.57190 1.57190 2.17993 1.63357 2.16616 2.16616 1.60280 1.60020 1.60020 2.09167 2.09167 1.54468 2.09509 1.53846 1.53846 1.84813 1.84953 1.84813 1.96840 1.96834 1.96840 3.14748 3.14159 -0.02888 -1.59589 2.27979 1.55644 -0.01057 -2.41808 -2.34862 2.36756 -0.03995 0.02888 1.59589 -2.27979 -1.55644 0.01057 2.41808 2.34862 -2.36756 0.03995 0.01066 -1.65058 1.65058 -0.01066 -2.31097 2.31097 1.04750 3.14080 -1.04580 -1.04750 1.04580 -3.14080 3.14159 -1.04829 1.04829 0.02865 -1.54842 2.40292 1.58160 0.00453 -2.32732 -2.28899 2.41712 0.08527 0.01006 1.50466 -2.40281 -1.49908 -0.00448 2.37123 2.39829 -2.39029 -0.01458 -0.02865 1.54842 -2.40292 -1.58160 -0.00453 2.32732 2.28899 -2.41712 -0.08527 -0.01006 -1.50466 2.40281 1.49908 0.00448 -2.37123 -2.39829 2.39029 0.01458 -0.01062 -1.58218 2.39728 1.60714 0.03558 -2.26814 0.01062 1.58218 -2.39728 -1.60714 -0.03558 2.26814 -0.00451 1.62905 -2.32932 -1.62905 0.00451 2.32932 2.32481 -2.32481 0.00000 0.00453 -1.56745 2.33931 1.53688 -0.03509 -2.41152 -2.40175 2.30946 -0.06696 -0.00453 1.56745 -2.33931 -1.53688 0.03509 2.41152 2.40175 -2.30946 0.06696 1.04694 3.14159 -1.04694 -1.04620 1.04845 -3.14009 3.14009 -1.04845 1.04620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000001 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.926514e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 19 19 19 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 20 21 22 1.5545 1.5545 1.4731 1.8532 1.5656 1.5608 1.0987 1.5656 1.5608 1.0987 1.5487 1.5487 1.5497 1.0953 1.5672 1.0971 1.5672 1.0971 1.0966 1.0909 1.09 1.09 1.9859 1.0961 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 16 17 17 18 15 15 15 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 19 18 19 19 20 21 22 21 22 22 93.9493 90.7766 122.4351 90.7766 122.4351 127.0434 86.4631 88.962 126.0484 89.7192 125.3923 127.6507 86.4631 88.962 126.0484 89.7192 125.3923 127.6507 92.4607 92.4607 95.0663 93.0773 90.3404 124.2984 90.3404 124.2984 124.4997 87.7945 89.8759 127.5202 85.633 127.9302 124.9591 87.7945 89.8759 127.5202 85.633 127.9302 124.9591 90.0634 90.0634 124.9006 93.5964 124.1121 124.1121 91.8335 91.6845 91.6845 119.8439 119.8439 88.5038 120.0396 88.1472 88.1472 105.8899 105.9704 105.8899 112.7808 112.7775 112.7808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 1 15 19 16 -1 180.3374 -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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 16 16 16 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 22 20 21 22 20 21 -1.6549 -91.4376 130.6221 89.1772 -0.6055 -138.5458 -134.5659 135.6513 -2.289 1.6549 91.4376 -130.6221 -89.1772 0.6055 138.5458 134.5659 -135.6513 2.289 0.6107 -94.5712 94.5712 -0.6107 -132.409 132.409 60.0172 179.9544 -59.92 -60.0172 59.92 -179.9544 180.0 -60.0628 60.0628 1.6415 -88.7177 137.6769 90.6188 0.2596 -133.3458 -131.1497 138.4911 4.8857 0.5763 86.2108 -137.6708 -85.8912 -0.2567 135.8616 137.4119 -136.9536 -0.8353 -1.6415 88.7177 -137.6769 -90.6188 -0.2596 133.3458 131.1497 -138.4911 -4.8857 -0.5763 -86.2108 137.6708 85.8912 0.2567 -135.8616 -137.4119 136.9536 0.8353 -0.6086 -90.6525 137.354 92.0825 2.0386 -129.9548 0.6086 90.6525 -137.354 -92.0825 -2.0386 129.9548 -0.2585 93.338 -133.4603 -93.338 0.2585 133.4603 133.2018 -133.2018 0.0 0.2593 -89.8082 134.0326 88.0569 -2.0106 -138.1699 -137.61 132.3225 -3.8367 -0.2593 89.8082 -134.0326 -88.0569 2.0106 138.1699 137.61 -132.3225 3.8367 59.9855 180.0 -59.9855 -59.9427 60.0718 -179.9137 179.9137 -60.0718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 200 A 200 334 210 36 36 511.5944866873 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0132472852 0.000000 1.554463 0.000000 1.554463 2.272786 0.000000 1.473093 2.156021 2.156021 0.000000 2.137115 1.565628 1.565628 2.594105 0.000000 2.182753 1.560757 2.762062 1.548712 2.205266 0.000000 2.373496 1.098678 3.211679 3.138897 2.377136 2.395407 0.000000 2.182753 2.762062 1.560757 1.548712 2.205266 2.284871 3.859300 0.000000 2.373496 3.211679 1.098678 3.138897 2.377136 3.859300 4.007325 2.395407 0.000000 2.624558 2.209435 2.209435 2.117808 1.549704 1.567240 3.189305 1.567240 3.189305 0.000000 3.107592 2.362945 2.362945 3.689332 1.095302 3.150361 2.820216 3.150361 2.820216 2.350338 0.000000 3.164728 2.392727 3.858082 2.385545 3.177642 1.097056 2.900060 3.226746 4.955850 2.372787 3.995254 0.000000 3.164728 3.858082 2.392727 2.385545 3.177642 3.226746 4.955850 1.097056 2.900060 2.372787 3.995254 4.030145 0.000000 3.721107 3.158713 3.158713 3.091857 2.355573 2.363557 4.015129 2.363557 4.015129 1.096590 2.797507 2.811491 2.811491 0.000000 1.853183 2.990106 2.990106 2.982179 3.785479 3.837102 3.265969 3.837102 3.265969 4.477638 4.555928 4.633372 4.633372 5.574116 0.000000 2.180320 2.981384 2.981384 3.583150 3.600782 4.180276 3.066900 4.180276 3.066900 4.633957 4.142712 5.039920 5.039920 5.702129 1.090934 0.000000 2.177410 3.627644 2.977939 2.996410 4.140506 4.200895 4.133542 3.651440 3.085316 4.643634 4.971739 5.048850 4.228569 5.716967 1.089988 1.887247 0.000000 2.177410 2.977939 3.627644 2.996410 4.140506 3.651440 3.085316 4.200895 4.133542 4.643634 4.971739 4.228569 5.048850 5.716967 1.089988 1.887247 1.888291 0.000000 3.839087 4.855073 4.855073 4.867733 5.696110 5.745041 4.869510 5.745040 4.869510 6.463556 6.350510 6.429507 6.429507 7.560017 1.985921 2.240733 2.234274 2.234274 0.000000 4.272670 5.383303 4.983029 5.383862 5.970524 6.348759 5.467239 6.011264 4.751275 6.844579 6.531621 7.143750 6.608738 7.928537 2.517388 2.499392 2.492734 3.108237 1.096092 0.000000 4.269872 5.379710 5.379710 5.022987 6.297642 6.022586 5.476005 6.022586 5.476005 6.848115 7.066795 6.612601 6.612601 7.935742 2.518439 3.114550 2.494804 2.494804 1.095911 1.825563 0.000000 4.272670 4.983029 5.383303 5.383862 5.970524 6.011264 4.751275 6.348759 5.467239 6.844579 6.531621 6.608738 7.143750 7.928537 2.517388 2.499392 3.108237 2.492734 1.096092 1.825678 1.825563 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2947,0,-.0528;.5435,-1.1364,.5971;.5435,1.1364,.5971;.5847,0,-1.2347;1.4215,0,1.2207;1.4615,-1.1424,-.6651;.1449,-2.0037,1.1412;1.4615,1.1424,-.6651;.1449,2.0037,1.1412;2.3298,0,-.0349;1.7892,0,2.2525;1.8609,-2.0151,-1.1966;1.8609,2.0151,-1.1966;3.4262,0,-.0161;-2.1478,0,-.0401;-2.1753,0,1.0505;-2.1836,.9441,-.5836;-2.1836,-.9441,-.5836;-4.1338,0,-.0382;-4.4333,.9128,.4894;-4.4363,0,-1.0915;-4.4333,-.9128,.4894; 3.3339941 0.8745382 0.8559395 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -387.491029067844 -387.491029068 1 0.7269 3.829162674262e+02 -1.918791480557e+03 6.368029446612e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719372142 LenY= 68719327601 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. 0.7269 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=878420521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 1.89D+02 6.90D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 1.47D+01 5.80D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 5.70D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 1.33D-02 2.82D-02. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 1.43D-04 1.91D-03. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.73D-06 3.04D-04. 66 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 2.02D-08 1.96D-05. 45 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 1.65D-10 2.24D-06. 11 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 1.36D-12 2.00D-07. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 1.11D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 521 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.06 Bohr**3. 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