Gaussian 16 GINC-N7072 ZW519 I-TS-cyclooctyne-fo-2_1_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 296 (5D, 7F) def2SVP 96 96 96 96 96 96 C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;5;6;9;10;12;13;15;16;17;18;19;20;27;28;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1076,-.2323,-.1668;.5631,-1.6522,-.0679;.6127,.905,-.302;2.0412,-1.8162,-.4248;.3821,-2.0182,.9591;-.0476,-2.2926,-.7262;1.645,1.9344,-.403;3.0502,-1.0762,.4764;2.2671,-2.8946,-.392;2.1896,-1.5078,-1.4736;2.9054,1.5687,.3997;1.9112,2.0675,-1.4669;1.2786,2.9189,-.0623;3.6206,.2742,-.0071;2.6227,-.9516,1.4873;3.9135,-1.7473,.6088;3.6169,2.4057,.299;2.6422,1.5167,1.4701;3.7383,.2496,-1.1056;4.6449,.3494,.3927;-1.6734,-.1325,-.0129;-2.1245,1.3375,-.0334;-2.5743,-.8801,-1.0069;-3.4353,-.4806,.1628;-2.3723,-.7931,1.1837;-3.6442,1.0254,.1202;-1.8398,1.8229,-.9786;-1.6772,1.8998,.7994;-2.3528,-1.9518,-1.0814;-2.7608,-.4181,-1.9839;-2.3816,-.2555,2.1396;-2.1313,-1.857,1.2982;-4.2555,1.3493,-.7327;-4.0908,1.4228,1.0414; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525702.1.houk_pod_smp.q/Gau-27814.inp" -scrdir="/work/9525702.1.houk_pod_smp.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 I-TS-cyclooctyne-fo-2_1_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 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 -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 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 26 27 28 24 29 30 25 26 31 32 33 34 1.4945 1.2518 1.7904 1.5293 1.1052 1.1029 1.4614 1.5421 1.1023 1.1033 1.5384 1.1047 1.1043 1.5436 1.1045 1.1015 1.5339 1.1032 1.1035 1.105 1.1021 1.5377 1.5357 1.8045 1.5351 1.559 1.1001 1.0999 1.5063 1.0968 1.0967 1.5066 1.521 1.0968 1.0968 1.0981 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 22 23 21 21 21 26 26 27 21 21 24 24 29 21 23 23 25 21 21 24 24 31 22 22 22 24 24 33 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 25 23 24 25 25 26 27 28 27 28 28 29 30 29 30 30 26 25 26 26 31 32 31 32 32 24 33 34 33 34 34 138.3651 110.5187 111.1007 112.3955 109.0386 110.083 109.8546 109.4845 105.7695 158.8317 116.395 107.2196 108.7786 108.5425 109.4767 105.9101 112.0401 108.7621 111.8513 109.4911 108.832 105.6498 118.5905 109.6185 106.899 109.3309 106.3184 105.1955 116.3776 107.4854 108.7793 108.383 109.1883 106.1463 118.8748 109.3474 106.8265 109.3924 106.2361 105.2595 110.1208 120.0508 119.7261 106.5387 84.2187 106.7473 91.5984 95.3553 110.9365 111.0571 115.1653 115.0994 108.6462 113.6526 118.1159 115.2982 118.8677 112.6672 86.582 93.8901 108.6254 108.7393 118.1842 113.5019 118.8782 115.2732 112.7235 93.844 114.0222 113.9899 112.9698 112.9942 108.5677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 1 1 21 21 24 24 22 22 -1 -2 194.3395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1627 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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 25 25 25 1 1 22 22 25 25 22 1 1 22 22 23 23 21 21 21 27 27 27 28 28 28 29 29 30 30 23 23 26 26 21 21 21 23 23 23 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 4 5 6 4 5 6 7 7 22 23 25 22 23 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 26 27 28 29 30 29 30 29 30 26 31 32 31 32 31 32 24 33 34 24 33 34 24 33 34 25 26 25 26 31 32 31 32 22 33 34 22 33 34 22 33 34 -11.2081 110.8512 -133.537 170.4287 -67.512 48.0998 -6.3209 172.0359 176.7023 -59.0899 52.4684 -2.1321 122.0756 -126.3661 62.1265 -176.172 -62.0609 -59.4687 62.2329 176.344 -175.2067 -53.5052 60.6059 -29.3696 91.8076 -151.8863 -99.0519 27.4245 140.9475 139.9471 -93.5764 19.9465 24.7766 151.2531 -95.224 60.1385 -178.1734 -63.6496 -60.6174 61.0707 175.5945 -175.6449 -53.9568 60.567 91.7729 -34.7755 -148.2043 -34.8408 -161.3891 85.182 -147.9283 85.5233 -27.9055 -79.2821 47.2449 160.3937 159.5049 -73.9681 39.1806 44.2949 170.8219 -76.0293 -179.7818 60.6703 -60.2684 48.5264 -71.0215 168.0398 0.0554 -119.4925 119.5688 -48.3508 -167.8987 71.1626 54.351 -80.9674 -179.7493 44.9322 -71.7509 152.9307 -0.0567 80.7136 -54.5945 -45.1244 179.5675 -152.9297 71.7622 -0.0656 -117.3341 117.2208 116.0753 -1.1933 -126.6384 -116.3235 126.408 0.9629 68.6726 179.9398 -152.969 -41.7018 153.0666 -68.4962 41.8985 -179.6643 0.0557 118.1955 -118.055 -50.4538 67.686 -168.5646 50.4952 168.635 -67.6155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 310 A 296 A 490 310 896.7851023859 34 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 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.12810 0.00134 0.00149 0.00176 0.00267 0.00311 0.00418 0.00423 0.00874 0.01294 0.01719 0.01946 0.02237 0.02526 0.02571 0.02668 0.03153 0.03379 0.03476 0.03544 0.03566 0.03681 0.03712 0.03806 0.03840 0.03934 0.04006 0.04203 0.04231 0.04310 0.04517 0.04633 0.04766 0.04914 0.05094 0.05488 0.06198 0.06334 0.06465 0.06758 0.07079 0.07270 0.07545 0.07634 0.07785 0.07898 0.08072 0.08217 0.08748 0.09316 0.10035 0.11000 0.11178 0.11340 0.11924 0.14600 0.15038 0.15321 0.16354 0.17136 0.17614 0.18440 0.20647 0.22219 0.23978 0.25559 0.26908 0.27145 0.27747 0.27967 0.28789 0.29294 0.30439 0.32568 0.33012 0.33093 0.33179 0.33225 0.33371 0.33456 0.33475 0.33543 0.33684 0.33821 0.33933 0.34286 0.34518 0.34542 0.34580 0.34795 0.35056 0.35153 0.35411 0.35573 0.36351 0.85457 5.984102103e-14 0.00000000e+00 Linear search 1 2 0.00000126 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 R31 R32 R33 R34 R35 R36 R37 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.80289 2.34085 3.78460 2.89626 2.08747 2.08305 2.76014 2.91427 2.08340 2.08492 2.90869 2.08647 2.08511 2.92498 2.08717 2.08136 2.90412 2.08416 2.08512 2.08784 2.08200 2.90686 2.86954 3.33263 2.86989 2.92419 2.07794 2.07770 2.85718 2.07265 2.07176 2.85701 2.90056 2.07195 2.07250 2.07574 2.07582 2.48965 1.85245 1.94014 1.94249 1.90185 1.93309 1.92017 1.91583 1.84807 2.79250 2.03250 1.87292 1.89802 1.89532 1.90703 1.84934 1.92926 1.90423 1.95532 1.91304 1.91042 1.84971 2.07367 1.91168 1.86029 1.91010 1.85676 1.83540 2.02441 1.87915 1.89914 1.89652 1.90416 1.85291 2.07462 1.91041 1.86383 1.90905 1.85381 1.83633 1.87621 2.08435 2.07670 1.88800 1.49375 1.89066 1.62962 1.64662 1.94060 1.94256 2.01722 2.01595 1.89053 2.00117 2.06351 2.00900 2.07348 1.97029 1.50707 1.63901 1.89886 1.90091 2.06442 1.99837 2.07356 2.00902 1.97143 1.63574 1.99992 1.99937 1.96556 1.96601 1.88979 3.36995 3.14605 -0.23642 1.88412 -2.37287 2.96007 -1.20257 0.82363 -0.09933 2.98570 3.05823 -1.06783 0.90319 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1.90416 1.85291 2.07462 1.91041 1.86383 1.90905 1.85381 1.83633 1.87621 2.08435 2.07670 1.88800 1.49375 1.89066 1.62962 1.64662 1.94060 1.94256 2.01722 2.01595 1.89053 2.00117 2.06351 2.00900 2.07348 1.97029 1.50707 1.63901 1.89886 1.90091 2.06442 1.99837 2.07356 2.00902 1.97143 1.63574 1.99992 1.99937 1.96556 1.96601 1.88979 3.36995 3.14605 -0.23643 1.88412 -2.37287 2.96007 -1.20257 0.82363 -0.09934 2.98570 3.05823 -1.06783 0.90319 -0.04766 2.10947 -2.20269 1.00940 3.13658 -1.15344 -1.10044 1.02674 3.01991 -3.12742 -1.00024 0.99293 -0.40358 1.70129 -2.53932 -1.66411 0.54789 2.52497 2.50372 -1.56746 0.40962 0.49408 2.70609 -1.60002 0.96551 3.09362 -1.18845 -1.13409 0.99402 2.99513 3.12733 -1.02775 0.97337 1.69256 -0.51755 -2.49693 -0.52020 -2.73030 1.57350 -2.49472 1.57836 -0.40102 -1.44248 0.76827 2.74188 2.72184 -1.35059 0.62302 0.70886 2.91961 -1.38996 -3.13668 1.05922 -1.05021 0.87382 -1.21347 2.96029 0.00045 -2.08683 2.08692 -0.87179 -2.95908 1.21468 0.98968 -1.40270 3.14105 0.74868 -1.21285 2.67795 -0.00046 1.39688 -0.99498 -0.75103 3.14029 -2.67796 1.21336 -0.00052 -2.04210 2.04141 2.02390 -0.01768 -2.21735 -2.02680 2.21481 0.01514 1.19821 -3.13897 -2.66943 -0.72343 2.67036 -1.19514 0.72614 -3.13936 0.00046 2.07053 -2.06914 -0.88221 1.18786 -2.95180 0.88254 2.95261 -1.18705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000007 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.130513e-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 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 26 27 28 24 29 30 25 26 31 32 33 34 1.4832 1.2387 2.0027 1.5326 1.1046 1.1023 1.4606 1.5422 1.1025 1.1033 1.5392 1.1041 1.1034 1.5478 1.1045 1.1014 1.5368 1.1029 1.1034 1.1048 1.1017 1.5382 1.5185 1.7636 1.5187 1.5474 1.0996 1.0995 1.512 1.0968 1.0963 1.5119 1.5349 1.0964 1.0967 1.0984 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 22 23 21 21 21 26 26 27 21 21 24 24 29 21 23 23 25 21 21 24 24 31 22 22 22 24 24 33 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 25 23 24 25 25 26 27 28 27 28 28 29 30 29 30 30 26 25 26 26 31 32 31 32 32 24 33 34 33 34 34 142.6464 106.1377 111.1619 111.2967 108.9682 110.7577 110.0175 109.7688 105.8868 159.9982 116.4534 107.3104 108.7484 108.5939 109.2647 105.9595 110.5384 109.1043 112.0316 109.6094 109.4589 105.9804 118.8124 109.5312 106.5866 109.4407 106.3844 105.1606 115.9903 107.6672 108.8125 108.6629 109.1004 106.1638 118.8668 109.4584 106.7897 109.3805 106.2152 105.2139 107.4986 119.4245 118.9862 108.1747 85.5855 108.3266 93.3701 94.3446 111.1884 111.3007 115.5783 115.5053 108.3195 114.6587 118.2302 115.1072 118.8017 112.8894 86.349 93.9084 108.7967 108.9144 118.2827 114.4983 118.8065 115.1086 112.9547 93.7209 114.5872 114.5557 112.618 112.6443 108.2769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 1 21 24 22 -1 193.0842 -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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 25 25 25 1 1 22 22 25 25 22 1 1 22 22 23 23 21 21 21 27 27 27 28 28 28 29 29 30 30 23 23 26 26 21 21 21 23 23 23 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 5 6 4 5 6 7 7 22 23 25 22 23 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0283602137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;5;6;9;10;12;13;15;16;17;18;19;20;27;28;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2194,-.2155,-.1531;.5882,-1.6469,-.0303;.7025,.9195,-.2665;2.064,-1.8732,-.3761;.3861,-1.9824,1.0026;-.0469,-2.271,-.68;1.6963,1.9877,-.3345;3.0939,-1.0852,.4586;2.267,-2.9505,-.259;2.2157,-1.6505,-1.446;2.9905,1.5678,.3851;1.9165,2.2095,-1.3935;1.3222,2.9296,.1017;3.6326,.2564,-.0943;2.7014,-.931,1.4794;3.9681,-1.7436,.5825;3.7218,2.3842,.2624;2.7886,1.4964,1.4675;3.6274,.228,-1.1987;4.6959,.3131,.1885;-1.777,-.1409,-.0126;-2.1857,1.342,-.0146;-2.6249,-.8673,-1.0417;-3.503,-.4756,.1252;-2.4581,-.8224,1.1614;-3.6997,1.0465,.1069;-1.8722,1.8394,-.9438;-1.7389,1.8806,.8334;-2.4185,-1.941,-1.129;-2.7895,-.3844,-2.0121;-2.4767,-.3006,2.1255;-2.2354,-1.8919,1.258;-4.3014,1.3845,-.7476;-4.1661,1.4237,1.0272; 1.3973083 0.3988297 0.3370727 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 0.6954 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D+02 7.53D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.52D+01 7.01D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.14D+00 1.83D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.44D-02 1.62D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.36D-04 1.29D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 1.96D-06 1.16D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 1.65D-08 1.04D-05. 46 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 1.27D-10 7.99D-07. 7 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 9.17D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 7.50D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 770 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.190 14.892 146.144 -3.418 -1.889 115.539 201.033 24.407 168.599 -6.363 -4.381 142.372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C H H C C H H C H H C H H H H H H C C C C C C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.13883 0.06694 0.22228 -0.00792 -0.00212 -0.00209 -0.01834 0.00007 -0.00017 0.00008 0.04424 0.00248 0.01415 -0.00054 0.00006 0.00040 0.00135 -0.00046 0.00005 -0.00005 0.04641 -0.04397 0.00117 -0.26082 0.00123 -0.00144 0.00006 -0.00001 -0.00275 0.00044 0.00044 -0.00271 -0.00118 -0.00120 -78.03391 37.62444 124.94052 -4.45447 -4.72781 -4.67532 -10.30985 0.04099 -0.38039 0.18028 24.86657 5.53782 31.63518 -0.30609 0.12959 0.89429 3.02270 -1.02845 0.10907 -0.11175 26.08738 -24.71513 0.65607 -146.60381 0.69177 -0.81219 0.12691 -0.02611 -6.13916 0.98044 0.97982 -6.05058 -2.64279 -2.67171 -27.84444 13.42534 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C 13 0.5273 0.8452 -0.0866 0.0616 0.0636 0.9961 0.8474 -0.5306 -0.0185 -0.4492 -0.298 0.7473 -60.28 -39.994 100.274 -21.51 -14.271 35.78 -20.107 -13.34 33.448 3 C 13 0.969 0.0434 -0.2432 0.2407 0.0567 0.969 -0.0558 0.9974 -0.0445 -0.0057 -9.0E-4 0.0066 -0.766 -0.115 0.881 -0.273 -0.041 0.314 -0.256 -0.038 0.294 4 C 13 0.9855 -0.0833 0.148 -0.037 0.7454 0.6656 -0.1658 -0.6614 0.7315 -0.0066 -5.0E-4 0.0071 -3.546 -0.254 3.801 -1.265 -0.091 1.356 -1.183 -0.085 1.268 5 H 1 0.8636 -0.2103 -0.4582 0.2818 -0.5524 0.7845 0.4181 0.8066 0.4178 -0.0066 -0.001 0.0076 -3.51 -0.555 4.065 -1.252 -0.198 1.45 -1.171 -0.185 1.356 6 H 1 0.1548 -0.1872 0.9701 -0.3634 0.9023 0.2321 0.9187 0.3885 -0.0717 -0.0162 -0.0094 0.0257 -2.177 -1.266 3.442 -0.777 -0.452 1.228 -0.726 -0.422 1.148 7 C 13 -0.653 -0.3118 0.6901 0.4258 0.6025 0.6751 -0.6263 0.7347 -0.2607 -0.0028 -0.0022 0.005 -0.371 -0.295 0.666 -0.132 -0.105 0.238 -0.124 -0.098 0.222 8 C 13 0.7486 0.1989 0.6325 -0.605 -0.1854 0.7743 -0.2713 0.9623 0.0184 -0.0011 -9.0E-4 0.002 -0.583 -0.463 1.046 -0.208 -0.165 0.373 -0.195 -0.154 0.349 9 H 1 0.8851 0.4306 -0.1768 0.3025 -0.2433 0.9216 -0.3538 0.8691 0.3456 -0.003 -0.0024 0.0054 -1.578 -1.279 2.857 -0.563 -0.456 1.019 -0.526 -0.427 0.953 10 H 1 0.0249 0.9952 0.0948 -0.5275 -0.0675 0.8469 0.8492 -0.0711 0.5233 -0.0244 -0.0241 0.0485 -3.276 -3.23 6.506 -1.169 -1.153 2.322 -1.093 -1.078 2.17 11 C 13 -0.1345 0.7934 0.5936 0.7402 -0.3178 0.5925 0.6588 0.5191 -0.5446 -0.0076 -0.0052 0.0127 -4.041 -2.758 6.799 -1.442 -0.984 2.426 -1.348 -0.92 2.268 12 H 1 -0.4977 0.0801 0.8636 0.7833 -0.3861 0.4872 0.3725 0.919 0.1294 -0.0083 -0.0073 0.0156 -4.408 -3.915 8.323 -1.573 -1.397 2.97 -1.47 -1.306 2.776 13 H 1 -0.076 0.2961 0.9521 0.3111 0.9142 -0.2595 0.9473 -0.2765 0.1616 -0.0034 -0.0024 0.0057 -0.451 -0.317 0.767 -0.161 -0.113 0.274 -0.15 -0.106 0.256 14 C 13 0.8835 0.3574 -0.3029 -0.0096 0.6603 0.7509 -0.4684 0.6605 -0.5868 -0.0025 -0.0019 0.0044 -1.313 -1.016 2.329 -0.469 -0.363 0.831 -0.438 -0.339 0.777 15 H 1 0.7532 0.6202 -0.2191 0.0149 0.3168 0.9484 -0.6576 0.7176 -0.2294 -0.0011 -9.0E-4 0.002 -0.566 -0.497 1.063 -0.202 -0.177 0.379 -0.189 -0.166 0.355 16 H 1 -0.398 0.4418 0.804 -0.3677 0.7261 -0.581 0.8405 0.5268 0.1265 -0.0044 -0.0019 0.0062 -2.329 -1.003 3.332 -0.831 -0.358 1.189 -0.777 -0.335 1.112 17 H 1 -0.2372 0.9687 0.0738 0.7948 0.2372 -0.5587 0.5586 0.0739 0.8261 -0.0055 -0.0029 0.0084 -2.914 -1.564 4.478 -1.04 -0.558 1.598 -0.972 -0.522 1.494 18 H 1 0.0618 -0.5762 0.815 0.4069 0.7602 0.5066 0.9114 -0.3003 -0.2814 -0.0026 -0.0022 0.0048 -1.394 -1.159 2.553 -0.497 -0.413 0.911 -0.465 -0.387 0.852 19 H 1 -0.2415 -0.2426 0.9396 0.244 0.9219 0.3008 0.9392 -0.3019 0.1635 -0.0015 -0.001 0.0025 -0.824 -0.528 1.352 -0.294 -0.188 0.482 -0.275 -0.176 0.451 20 H 1 0.0326 0.9995 0.0022 0.09 -0.0051 0.9959 0.9954 -0.0323 -0.0901 -0.1046 -0.0993 0.2039 -14.033 -13.331 27.364 -5.007 -4.757 9.764 -4.681 -4.447 9.128 21 C 13 0.8117 0.5784 -0.0806 -0.0194 0.1647 0.9862 -0.5837 0.7989 -0.1449 -0.04 0.0189 0.0211 -5.366 2.537 2.829 -1.915 0.905 1.009 -1.79 0.846 0.944 22 C 13 0.9128 0.1638 -0.3741 0.187 0.6468 0.7394 -0.363 0.7449 -0.5597 -0.048 0.017 0.031 -6.437 2.28 4.157 -2.297 0.814 1.483 -2.147 0.761 1.386 23 C 13 0.8675 0.4874 -0.0992 0.0793 0.0615 0.995 -0.491 0.871 -0.0147 -0.7786 0.3881 0.3905 -104.48 52.081 52.398 -37.281 18.584 18.697 -34.851 17.372 17.478 24 C 13 0.965 0.1819 0.1886 -0.0494 -0.5807 0.8126 -0.2574 0.7935 0.5514 -0.0481 0.0172 0.0309 -6.454 2.304 4.151 -2.303 0.822 1.481 -2.153 0.768 1.385 25 C 13 0.0133 0.9991 -0.0408 0.1086 0.0391 0.9933 0.994 -0.0176 -0.1079 -0.03 0.012 0.018 -4.028 1.616 2.412 -1.437 0.576 0.861 -1.343 0.539 0.805 26 C 13 0.4322 0.7363 -0.5206 0.0083 0.574 0.8188 0.9017 -0.3582 0.242 -0.0119 -0.0041 0.016 -6.323 -2.202 8.525 -2.256 -0.786 3.042 -2.109 -0.735 2.844 27 H 1 0.5388 0.7505 0.3827 0.1625 -0.5383 0.8269 0.8266 -0.3834 -0.412 -0.0118 -0.0035 0.0153 -6.294 -1.871 8.165 -2.246 -0.668 2.914 -2.099 -0.624 2.724 28 H 1 0.6487 -0.6224 -0.4379 0.2749 -0.345 0.8975 0.7097 0.7026 0.0527 -0.0164 0.0055 0.0109 -8.762 2.933 5.828 -3.126 1.047 2.08 -2.923 0.979 1.944 29 H 1 -0.3459 -0.1502 0.9262 -0.5513 0.8312 -0.0711 0.7592 0.5352 0.3704 -0.0137 0.0052 0.0085 -7.299 2.78 4.52 -2.605 0.992 1.613 -2.435 0.927 1.508 30 H 1 0.5119 0.2207 0.8302 -0.5347 0.8383 0.1068 0.6723 0.4986 -0.5471 -0.0136 0.0053 0.0083 -7.267 2.825 4.442 -2.593 1.008 1.585 -2.424 0.942 1.482 31 H 1 0.7226 -0.5894 0.3612 -0.101 0.4269 0.8986 0.6839 0.6858 -0.249 -0.0163 0.0055 0.0108 -8.716 2.93 5.787 -3.11 1.045 2.065 -2.908 0.977 1.93 32 H 1 -0.2168 0.8847 -0.4127 -0.4981 0.2634 0.8261 0.8396 0.3847 0.3836 -0.0152 0.007 0.0082 -8.099 3.744 4.355 -2.89 1.336 1.554 -2.702 1.249 1.453 33 H 1 5.24175513e-01 1.37107488e-01 2.13594682e-03 2.07190245e+02 1.48924895e+01 1.46143566e+02 -3.41783786e+00 -1.88904281e+00 1.15538985e+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 28 29 30 31 32 33 34 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.053531156 -0.030387036 0.007509890 0.007859661 0.002365941 -0.000563202 0.017259373 0.032644944 -0.004191829 0.000144357 -0.001963026 0.000207834 -0.000044149 0.000399136 -0.000070128 -0.000213586 0.000971852 -0.000162848 0.003816467 -0.003878135 -0.000875612 0.000074077 -0.000127092 0.000100311 0.000554289 0.000156391 -0.000232694 0.000097850 -0.000045269 -0.000148891 0.000586361 0.000873759 0.000091272 0.000309596 0.000291349 0.000005172 -0.001205176 -0.000674695 0.000382222 0.000247803 0.000039947 -0.000078073 0.000010284 -0.000004097 0.000076395 -0.000049782 0.000150309 0.000042405 0.000045479 -0.000198606 0.000115170 0.000009005 -0.000002182 0.000027124 0.000044927 0.000004656 -0.000003871 -0.000063108 0.000000445 -0.000034171 0.060263356 0.003552386 -0.005851768 -0.001924146 -0.003651616 0.000340325 0.001936615 0.005203770 0.003892086 -0.036635261 -0.009614833 0.003735773 0.001080876 0.004864841 -0.004552946 0.001986777 -0.001300092 -0.000072697 -0.001008431 0.000301970 0.000448465 -0.000983241 0.000272084 -0.000196843 -0.000530335 -0.000087351 0.000468593 0.000146687 0.000002181 -0.000164289 0.000177992 0.000017600 0.000133438 -0.000592164 -0.000107653 -0.000360516 0.000045411 -0.000042120 -0.000225593 0.000083293 -0.000029758 0.000209499 0.060263356 0.010183918 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3904 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.61D+02 9.18D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.70D+01 8.29D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.88D+00 2.54D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.25D-02 2.61D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.45D-04 2.03D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.04D-06 1.98D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.38D-08 1.37D-05. 48 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.66D-10 1.23D-06. 6 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.90D-12 9.47D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.42D-14 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1930 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.86D+02 9.76D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 6.15D+01 9.07D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.10D+00 2.62D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.33D-02 3.09D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.82D-04 1.81D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.38D-06 2.14D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.61D-08 1.45D-05. 46 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.78D-10 1.25D-06. 6 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.14D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.59D-14 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 9.82D-15 Solved reduced A of dimension 769 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2063 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.85D+02 9.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 6.06D+01 8.85D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.10D+00 2.62D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.35D-02 3.04D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.79D-04 1.80D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.35D-06 2.10D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.63D-08 1.41D-05. 46 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D-10 1.29D-06. 6 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.14D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.59D-14 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.71D-15 Solved reduced A of dimension 769 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -544.605204894802 -544.669228052979 -0.064023158177 -544.738619963432 -0.069391910452 -544.750940573378 -0.012320609946 -544.752847402170 -0.001906828792 -544.754437296457 -0.001589894287 -544.755244941104 -0.000807644647 -544.755868276790 -0.000623335686 -544.756144110193 -0.000275833404 -544.756288824448 -0.000144714255 -544.756380368402 -0.000091543954 -544.756417738996 -0.000037370594 -544.756428985319 -0.000011246322 -544.756431069623 -0.000002084305 -544.756431122564 -0.000000052941 -544.756431146992 -0.000000024428 -544.756431154269 -0.000000007277 -544.756431154941 -0.000000000672 -544.756431155009 -0.000000000068 -544.756431155034 -0.000000000026 -544.756431155022 0.000000000012 -544.756431155 21 0.2064 5.381094520153e+02 -3.034626930746e+03 1.063481025971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025182 LenY= 3220928641 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. 0.2064 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.85D+02 9.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 6.06D+01 8.85D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.10D+00 2.62D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.35D-02 3.04D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.79D-04 1.80D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.35D-06 2.10D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.63D-08 1.41D-05. 46 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D-10 1.29D-06. 6 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.14D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.59D-14 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 769 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.428 19.245 149.039 -3.643 -1.883 115.277 237.908 37.015 176.492 -8.057 -4.923 141.784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C H H C C H H C H H C H H H H H H C C C C C C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.09659 0.03320 0.09623 -0.00785 -0.00119 -0.00144 -0.01094 -0.00002 -0.00024 0.00006 0.02369 0.00107 0.00597 0.00032 0.00004 0.00024 0.00080 -0.00025 0.00002 -0.00003 0.05559 -0.02646 0.00033 -0.12259 0.00054 0.00198 -0.00009 -0.00009 -0.00103 0.00018 0.00018 -0.00100 -0.00047 -0.00050 -54.29180 18.66436 54.08820 -4.41152 -2.66673 -3.22428 -6.15140 -0.01273 -0.54452 0.13952 13.31617 2.38880 13.34294 0.18251 0.08950 0.53727 1.79019 -0.55666 0.05120 -0.07753 31.24907 -14.87450 0.18489 -68.90749 0.30410 1.11327 -0.20743 -0.20684 -2.29582 0.40563 0.39861 -2.23892 -1.05162 -1.10630 -19.37266 6.65991 19.30002 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12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 188.15650 1291.58409 4525.09242 5354.15991 0.99998 -0.00531 0.00134 0.00531 0.99998 0.00145 -0.00135 -0.00144 1.0 asymmetric 1 0.06706 0.01914 0.01618 1.39731 0.39883 0.33707 796815.3 50.72 57.32 136.48 158.01 175.25 224.24 289.58 329.39 383.75 422.05 451.08 483.89 537.23 586.12 625.25 637.43 721.67 769.90 882.89 905.66 991.95 1017.80 1120.43 1135.91 1160.43 1168.70 1244.04 1266.64 1283.16 1322.00 1371.84 1386.94 1390.36 1411.08 1424.92 1437.71 1451.86 1547.06 1551.47 1552.93 1576.38 1597.28 1619.87 1637.49 1650.44 1657.84 1678.09 1757.52 1764.61 1773.95 1793.78 1798.29 1818.02 1822.18 1835.82 1838.80 1870.76 1874.19 1953.46 1962.94 1979.42 1989.88 2005.44 2010.50 2087.20 2090.27 2091.40 2101.66 2105.35 2110.83 2114.95 2118.49 2120.84 2156.13 3027.19 4372.50 4377.03 4378.50 4382.85 4387.38 4389.96 4439.56 4441.64 4453.72 4455.14 4457.39 4464.53 4469.25 4471.20 4480.26 4481.19 4535.39 4555.37 4610.11 4610.32 0.303491 0.317021 0.317965 0.262840 -544.452940 -544.439410 -544.438466 -544.493591 198.934 53.315 116.020 0.000 0.000 0.000 0.889 2.981 41.602 0.889 2.981 31.815 197.156 47.353 42.603 1 0.594 1.982 5.509 2 0.594 1.981 5.267 3 0.603 1.953 3.557 4 0.606 1.941 3.272 5 0.609 1.931 3.072 6 0.620 1.896 2.600 7 0.638 1.838 2.121 8 0.652 1.797 1.887 9 0.672 1.734 1.617 10 0.688 1.686 1.455 11 0.701 1.648 1.344 12 0.717 1.603 1.230 13 0.745 1.527 1.066 14 0.772 1.454 0.936 15 0.795 1.395 0.844 16 0.803 1.376 0.817 17 0.857 1.246 0.654 18 0.890 1.172 0.576 19 0.973 1.003 0.427 0.498845e+19 18.697966 43.053657 0.245565e+05 4.390167 10.108732 0.100000e+01 0.000000 0.000000 0.101445e+09 8.006233 18.435032 0.200247e+07 6.301566 14.509893 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2088 0.3095 0.0588 1.2491 -90.9654 -83.8609 -85.3375 -1.8577 0.4288 -0.1416 -4.2441 2.8604 1.3837 -1.8577 0.4288 -0.1416 48.4678 -0.4575 0.5412 6.1753 17.7921 -3.6141 -4.4033 1.4739 -0.3969 -2.1383 -3679.9124 -958.4395 -296.1361 -73.7873 18.7513 7.4764 -0.7504 -1.7439 -0.9335 -749.0891 -621.5096 -211.0397 0.4079 -0.3904 -3.1492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -544.7564312 0.206355 0. 0.00839 7.431E-9 4.468E-7 0.3034909 0.3170211 -544.43941 -544.4384658 -544.4935908 C01 [X(C14H20)] 0.4750419 0.1236924 0.0235113 0.241683 -0.2397531 -0.0167456 0.2790917 0.0058368 -0.0499304 -0.0653551 -0.0259981 -0.1413283 0.0626569 0.0844229 -0.0049172 -0.0986417 0.2525658 0.0028805 0.0144534 -0.012513 0.1610204 0.027028 0.3570465 -0.0391573 -0.5347043 -0.3129283 0.0308299 0.1450777 0.028283 -0.1510465 0.1817162 -0.0496992 0.0066808 0.0224616 0.0554316 0.001844 -0.0348058 0.033105 0.1072406 0.0108013 0.0180761 0.0354673 0.0597331 -0.0228839 0.0243406 0.0363248 0.0709061 -0.0886387 -0.051509 -0.0750768 -0.0618723 0.0039157 -0.0346794 -0.0346835 -0.0520537 -0.0748592 0.0073065 -0.043506 -0.0332206 0.0017051 0.4574533 0.3390711 -0.006148 -0.1868945 -0.0413197 0.1588604 0.0645186 0.0069544 0.0204956 -0.0121042 0.0622016 -0.0186419 0.0479382 -0.0148611 0.0713391 -0.0601003 0.057524 -0.0050115 0.0520295 -0.189961 -0.0080095 -0.0213733 0.020401 0.0567303 -0.0109762 -0.0090941 0.0175024 -0.04454 0.0511786 0.0637297 0.0296963 -0.0095753 -0.1292193 0.1281382 -0.0162824 0.0143155 -0.2343049 -0.0093008 0.0083654 0.1825422 0.066382 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-0.0488448 0.0648047 0.0323584 0.0335548 -0.1178411 0.0640616 -0.0425642 -0.0142319 0.0328086 0.0417347 0.0650236 0.0266216 -0.0460203 0.1105764 -0.0738703 -0.0595916 228.2920003|19.540526|149.1726945|-3.5008226|-2.002356|115.2800573 -0.000000164 -0.000000155 0.000000074 -0.000000267 -0.000000078 0.000000488 0.000000183 -0.000000085 -0.000000315 -0.000000357 -0.000000445 0.000000530 -0.000000306 0.000000274 0.000000614 -0.000000404 -0.000000164 0.000000692 0.000000341 -0.000000369 -0.000000675 -0.000000181 -0.000000383 0.000000291 -0.000000507 -0.000000432 0.000000827 -0.000000318 -0.000000793 0.000000445 0.000000322 -0.000000380 -0.000000507 0.000000334 -0.000000704 -0.000000695 0.000000511 -0.000000181 -0.000000939 0.000000035 -0.000000622 -0.000000141 -0.000000131 0.000000017 0.000000212 -0.000000282 -0.000000484 0.000000415 0.000000410 -0.000000545 -0.000000792 0.000000298 -0.000000011 -0.000000531 0.000000032 -0.000000964 -0.000000133 0.000000052 -0.000000723 -0.000000262 0.000000083 0.000000335 0.000000078 0.000000207 0.000000400 -0.000000353 -0.000000172 0.000000170 0.000000340 -0.000000126 0.000000662 0.000000245 -0.000000115 0.000000806 0.000000320 0.000000188 0.000000690 -0.000000216 0.000000313 0.000000060 -0.000000509 0.000000327 0.000000585 -0.000000517 -0.000000368 0.000000117 0.000000652 -0.000000123 -0.000000098 0.000000194 -0.000000001 0.000001103 0.000000161 -0.000000297 0.000000796 0.000000630 0.000000215 0.000000542 -0.000000312 0.000000270 0.000001058 -0.000000310 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;5;6;9;10;12;13;15;16;17;18;19;20;27;28;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2232,-.2144,-.1527;.5972,-1.6439,-.0232;.702,.922,-.27;2.0746,-1.8659,-.3653;.3944,-1.9758,1.0106;-.0342,-2.2732,-.6715;1.6919,1.9937,-.3407;3.0998,-1.0704,.4681;2.2815,-2.9419,-.2433;2.2275,-1.6471,-1.4358;2.9863,1.5818,.3832;1.9132,2.2119,-1.4002;1.3133,2.9359,.0909;3.6343,.2709,-.0894;2.7047,-.9135,1.4875;3.9763,-1.7249,.5964;3.7146,2.4006,.2584;2.7826,1.5141,1.4655;3.6313,.2378,-1.1938;4.6969,.333,.1951;-1.7738,-.147,-.0164;-2.1882,1.3343,-.0254;-2.6169,-.881,-1.044;-3.4987,-.4878,.1195;-2.4545,-.8261,1.1591;-3.7014,1.0334,.0945;-1.8749,1.829,-.9561;-1.7451,1.8782,.8212;-2.4063,-1.9542,-1.1265;-2.7815,-.4029,-2.0168;-2.477,-.3004,2.1211;-2.2279,-1.8944,1.2607;-4.3027,1.3655,-.7626;-4.1709,1.4127,1.0123; Gaussian 16 GINC-N7072 ZW519 I-TS-cyclooctyne-fo-2_1_tight_redo ES64L-G16RevC.02 96 C1[X(C14H20)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;5;6;9;10;12;13;15;16;17;18;19;20;27;28;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2232,-.2144,-.1527;.5972,-1.6439,-.0232;.702,.922,-.27;2.0746,-1.8659,-.3653;.3944,-1.9758,1.0106;-.0342,-2.2732,-.6715;1.6919,1.9937,-.3407;3.0998,-1.0704,.4681;2.2815,-2.9419,-.2433;2.2275,-1.6471,-1.4358;2.9863,1.5818,.3832;1.9132,2.2119,-1.4002;1.3133,2.9359,.0909;3.6343,.2709,-.0894;2.7047,-.9135,1.4875;3.9763,-1.7249,.5964;3.7146,2.4006,.2584;2.7826,1.5141,1.4655;3.6313,.2378,-1.1938;4.6969,.333,.1951;-1.7738,-.147,-.0164;-2.1882,1.3343,-.0254;-2.6169,-.881,-1.044;-3.4987,-.4878,.1195;-2.4545,-.8261,1.1591;-3.7014,1.0334,.0945;-1.8749,1.829,-.9561;-1.7451,1.8782,.8212;-2.4062,-1.9542,-1.1265;-2.7815,-.4029,-2.0168;-2.477,-.3004,2.1211;-2.2279,-1.8944,1.2607;-4.3027,1.3655,-.7626;-4.1709,1.4127,1.0123; I-TS-cyclooctyne-fo-2_1_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9525702.1.houk_pod_smp.q/Gau-27815.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 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 26 27 28 24 29 30 25 26 31 32 33 34 1.4832 1.2387 2.0027 1.5326 1.1046 1.1023 1.4606 1.5422 1.1025 1.1033 1.5392 1.1041 1.1034 1.5478 1.1045 1.1014 1.5368 1.1029 1.1034 1.1048 1.1017 1.5382 1.5185 1.7636 1.5187 1.5474 1.0996 1.0995 1.512 1.0968 1.0963 1.5119 1.5349 1.0964 1.0967 1.0984 1.0985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 22 23 21 21 21 26 26 27 21 21 24 24 29 21 23 23 25 21 21 24 24 31 22 22 22 24 24 33 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 25 23 24 25 25 26 27 28 27 28 28 29 30 29 30 30 26 25 26 26 31 32 31 32 32 24 33 34 33 34 34 142.6464 106.1377 111.1619 111.2967 108.9682 110.7577 110.0175 109.7688 105.8868 159.9982 116.4534 107.3104 108.7484 108.5939 109.2647 105.9595 110.5384 109.1043 112.0316 109.6094 109.4589 105.9804 118.8124 109.5312 106.5866 109.4407 106.3844 105.1606 115.9903 107.6672 108.8125 108.6629 109.1004 106.1638 118.8668 109.4584 106.7897 109.3805 106.2152 105.2139 107.4986 119.4245 118.9862 108.1747 85.5855 108.3266 93.3701 94.3446 111.1884 111.3007 115.5783 115.5053 108.3195 114.6587 118.2302 115.1072 118.8017 112.8894 86.349 93.9084 108.7967 108.9144 118.2827 114.4983 118.8065 115.1086 112.9547 93.7209 114.5872 114.5557 112.618 112.6443 108.2769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 1 1 21 21 24 24 22 22 -1 -2 193.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2554 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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 25 25 25 1 1 22 22 25 25 22 1 1 22 22 23 23 21 21 21 27 27 27 28 28 28 29 29 30 30 23 23 26 26 21 21 21 23 23 23 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 4 5 6 4 5 6 7 7 22 23 25 22 23 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 26 27 28 29 30 29 30 29 30 26 31 32 31 32 31 32 24 33 34 24 33 34 24 33 34 25 26 25 26 31 32 31 32 22 33 34 22 33 34 22 33 34 -13.5462 107.9522 -135.9554 169.5997 -68.902 47.1904 -5.6914 171.0681 175.2235 -61.1821 51.7492 -2.7304 120.864 -126.2047 57.834 179.7125 -66.0873 -63.0508 58.8277 173.0279 -179.1879 -57.3095 56.8908 -23.1234 97.4765 -145.4927 -95.3467 31.3918 144.6702 143.4525 -89.809 23.4694 28.3089 155.0474 -91.6743 55.3196 177.251 -68.0935 -64.9785 56.9529 171.6084 179.1829 -58.8856 55.7699 96.9763 -29.6534 -143.0636 -29.805 -156.4347 90.1551 -142.937 90.4332 -22.977 -82.648 44.0186 157.0984 155.9502 -77.3831 35.6966 40.6147 167.2814 -79.6388 -179.7186 60.6887 -60.1727 50.066 -69.5268 169.6118 0.0261 -119.5667 119.5719 -49.9498 -169.5426 69.596 56.7043 -80.3689 179.9692 42.896 -69.4915 153.4353 -0.0263 80.0355 -57.0082 -43.0308 179.9254 -153.436 69.5203 -0.0299 -117.0038 116.9643 115.9609 -1.013 -127.0449 -116.127 126.8992 0.8673 68.6524 -179.8496 -152.9473 -41.4493 153.0006 -68.4764 41.6049 -179.8721 0.0261 118.6326 -118.553 -50.5469 68.0596 -169.1259 50.5659 169.1724 -68.0132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.12810 0.00134 0.00149 0.00176 0.00267 0.00311 0.00418 0.00423 0.00874 0.01294 0.01719 0.01946 0.02237 0.02526 0.02571 0.02668 0.03153 0.03379 0.03476 0.03544 0.03566 0.03681 0.03712 0.03806 0.03840 0.03934 0.04006 0.04203 0.04231 0.04310 0.04517 0.04633 0.04766 0.04914 0.05094 0.05488 0.06198 0.06334 0.06465 0.06758 0.07079 0.07270 0.07545 0.07634 0.07785 0.07898 0.08072 0.08217 0.08748 0.09316 0.10035 0.11000 0.11178 0.11340 0.11924 0.14600 0.15038 0.15321 0.16354 0.17136 0.17614 0.18440 0.20647 0.22219 0.23978 0.25559 0.26908 0.27145 0.27747 0.27967 0.28789 0.29294 0.30439 0.32568 0.33012 0.33093 0.33179 0.33225 0.33371 0.33456 0.33475 0.33543 0.33684 0.33821 0.33933 0.34286 0.34518 0.34542 0.34580 0.34795 0.35056 0.35153 0.35411 0.35573 0.36351 0.85457 R3 R24 A1 R2 A2 1 0.77313 -0.32421 0.17018 -0.14592 -0.12587 A4 A41 D78 D84 A46 Angle between quadratic step and forces= 78.67 degrees. 1 2 0.00000114 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 R31 R32 R33 R34 R35 R36 R37 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.80289 2.34085 3.78460 2.89626 2.08747 2.08305 2.76014 2.91427 2.08340 2.08492 2.90869 2.08647 2.08511 2.92498 2.08717 2.08136 2.90412 2.08416 2.08512 2.08784 2.08200 2.90686 2.86954 3.33263 2.86989 2.92419 2.07794 2.07770 2.85718 2.07265 2.07176 2.85701 2.90056 2.07195 2.07250 2.07574 2.07582 2.48965 1.85245 1.94014 1.94249 1.90185 1.93309 1.92017 1.91583 1.84807 2.79250 2.03250 1.87292 1.89802 1.89532 1.90703 1.84934 1.92926 1.90423 1.95532 1.91304 1.91042 1.84971 2.07367 1.91168 1.86029 1.91010 1.85676 1.83540 2.02441 1.87915 1.89914 1.89652 1.90416 1.85291 2.07462 1.91041 1.86383 1.90905 1.85381 1.83633 1.87621 2.08435 2.07670 1.88800 1.49375 1.89066 1.62962 1.64662 1.94060 1.94256 2.01722 2.01595 1.89053 2.00117 2.06351 2.00900 2.07348 1.97029 1.50707 1.63901 1.89886 1.90091 2.06442 1.99837 2.07356 2.00902 1.97143 1.63574 1.99992 1.99937 1.96556 1.96601 1.88979 3.36995 3.14605 -0.23642 1.88412 -2.37287 2.96007 -1.20257 0.82363 -0.09933 2.98570 3.05823 -1.06783 0.90319 -0.04765 2.10947 -2.20269 1.00939 3.13657 -1.15344 -1.10044 1.02674 3.01991 -3.12742 -1.00024 0.99293 -0.40358 1.70129 -2.53933 -1.66411 0.54789 2.52497 2.50372 -1.56746 0.40962 0.49408 2.70609 -1.60002 0.96551 3.09361 -1.18846 -1.13409 0.99402 2.99513 3.12733 -1.02775 0.97337 1.69256 -0.51755 -2.49693 -0.52019 -2.73030 1.57350 -2.49472 1.57836 -0.40102 -1.44248 0.76827 2.74188 2.72184 -1.35059 0.62302 0.70886 2.91961 -1.38996 -3.13668 1.05922 -1.05021 0.87382 -1.21347 2.96029 0.00045 -2.08683 2.08692 -0.87179 -2.95908 1.21468 0.98968 -1.40270 3.14106 0.74868 -1.21285 2.67795 -0.00046 1.39688 -0.99498 -0.75103 3.14029 -2.67796 1.21336 -0.00052 -2.04210 2.04141 2.02390 -0.01768 -2.21735 -2.02680 2.21481 0.01514 1.19821 -3.13897 -2.66943 -0.72343 2.67036 -1.19514 0.72614 -3.13936 0.00046 2.07053 -2.06914 -0.88221 1.18786 -2.95180 0.88254 2.95261 -1.18705 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 2.80289 2.34085 3.78460 2.89626 2.08747 2.08305 2.76014 2.91427 2.08340 2.08492 2.90869 2.08647 2.08511 2.92498 2.08717 2.08136 2.90412 2.08416 2.08512 2.08784 2.08200 2.90686 2.86954 3.33263 2.86989 2.92419 2.07794 2.07770 2.85718 2.07265 2.07176 2.85701 2.90056 2.07195 2.07250 2.07574 2.07582 2.48965 1.85245 1.94014 1.94249 1.90185 1.93309 1.92017 1.91583 1.84807 2.79250 2.03250 1.87292 1.89802 1.89532 1.90703 1.84934 1.92926 1.90423 1.95532 1.91304 1.91042 1.84971 2.07367 1.91168 1.86029 1.91010 1.85676 1.83540 2.02441 1.87915 1.89914 1.89653 1.90416 1.85291 2.07462 1.91041 1.86383 1.90905 1.85381 1.83633 1.87621 2.08435 2.07670 1.88800 1.49375 1.89066 1.62962 1.64662 1.94060 1.94256 2.01722 2.01595 1.89053 2.00117 2.06351 2.00900 2.07348 1.97029 1.50707 1.63901 1.89886 1.90091 2.06442 1.99837 2.07356 2.00902 1.97143 1.63574 1.99992 1.99937 1.96556 1.96601 1.88979 3.36995 3.14605 -0.23643 1.88412 -2.37287 2.96007 -1.20257 0.82363 -0.09934 2.98570 3.05823 -1.06783 0.90319 -0.04766 2.10947 -2.20269 1.00940 3.13658 -1.15344 -1.10044 1.02674 3.01991 -3.12742 -1.00024 0.99293 -0.40358 1.70129 -2.53932 -1.66411 0.54789 2.52497 2.50372 -1.56746 0.40962 0.49408 2.70609 -1.60002 0.96551 3.09362 -1.18845 -1.13409 0.99402 2.99513 3.12733 -1.02775 0.97337 1.69256 -0.51755 -2.49693 -0.52020 -2.73030 1.57350 -2.49472 1.57836 -0.40102 -1.44248 0.76827 2.74188 2.72184 -1.35059 0.62302 0.70886 2.91961 -1.38996 -3.13668 1.05922 -1.05021 0.87382 -1.21347 2.96029 0.00045 -2.08683 2.08692 -0.87179 -2.95908 1.21468 0.98968 -1.40270 3.14105 0.74868 -1.21285 2.67795 -0.00046 1.39688 -0.99498 -0.75103 3.14029 -2.67796 1.21336 -0.00052 -2.04210 2.04141 2.02390 -0.01768 -2.21735 -2.02680 2.21481 0.01514 1.19821 -3.13897 -2.66943 -0.72343 2.67036 -1.19514 0.72614 -3.13936 0.00046 2.07053 -2.06914 -0.88221 1.18786 -2.95180 0.88254 2.95261 -1.18705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.078022e-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 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 26 27 28 24 29 30 25 26 31 32 33 34 1.4832 1.2387 2.0027 1.5326 1.1046 1.1023 1.4606 1.5422 1.1025 1.1033 1.5392 1.1041 1.1034 1.5478 1.1045 1.1014 1.5368 1.1029 1.1034 1.1048 1.1017 1.5382 1.5185 1.7636 1.5187 1.5474 1.0996 1.0995 1.512 1.0968 1.0963 1.5119 1.5349 1.0964 1.0967 1.0984 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 22 23 21 21 21 26 26 27 21 21 24 24 29 21 23 23 25 21 21 24 24 31 22 22 22 24 24 33 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 25 23 24 25 25 26 27 28 27 28 28 29 30 29 30 30 26 25 26 26 31 32 31 32 32 24 33 34 33 34 34 142.6464 106.1377 111.1619 111.2967 108.9682 110.7577 110.0175 109.7688 105.8868 159.9982 116.4534 107.3104 108.7484 108.5939 109.2647 105.9595 110.5384 109.1043 112.0316 109.6094 109.4589 105.9804 118.8124 109.5312 106.5866 109.4407 106.3844 105.1606 115.9903 107.6672 108.8125 108.6629 109.1004 106.1638 118.8668 109.4584 106.7897 109.3805 106.2152 105.2139 107.4986 119.4245 118.9862 108.1747 85.5855 108.3266 93.3701 94.3446 111.1884 111.3007 115.5783 115.5053 108.3195 114.6587 118.2302 115.1072 118.8017 112.8894 86.349 93.9084 108.7967 108.9144 118.2827 114.4983 118.8065 115.1086 112.9547 93.7209 114.5872 114.5557 112.618 112.6443 108.2769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 1 21 24 22 -1 193.0842 -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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 25 25 25 1 1 22 22 25 25 22 1 1 22 22 23 23 21 21 21 27 27 27 28 28 28 29 29 30 30 23 23 26 26 21 21 21 23 23 23 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 5 6 4 5 6 7 7 22 23 25 22 23 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 26 27 28 29 30 29 30 29 30 26 31 32 31 32 31 32 24 33 34 24 33 34 24 33 34 25 26 25 26 31 32 31 32 22 33 34 22 33 34 22 33 -13.5462 107.9522 -135.9554 169.5997 -68.902 47.1904 -5.6914 171.0681 175.2235 -61.1821 51.7492 -2.7304 120.864 -126.2047 57.834 179.7125 -66.0873 -63.0508 58.8277 173.0279 -179.1879 -57.3095 56.8908 -23.1234 97.4765 -145.4927 -95.3467 31.3918 144.6702 143.4525 -89.809 23.4694 28.3089 155.0474 -91.6743 55.3196 177.251 -68.0935 -64.9785 56.9529 171.6084 179.1829 -58.8856 55.7699 96.9763 -29.6534 -143.0636 -29.805 -156.4347 90.1551 -142.937 90.4332 -22.977 -82.648 44.0186 157.0984 155.9502 -77.3831 35.6966 40.6147 167.2814 -79.6388 -179.7186 60.6887 -60.1727 50.066 -69.5268 169.6118 0.0261 -119.5667 119.5719 -49.9498 -169.5426 69.596 56.7043 -80.3689 179.9692 42.896 -69.4915 153.4353 -0.0263 80.0355 -57.0082 -43.0308 179.9254 -153.436 69.5203 -0.0299 -117.0038 116.9643 115.9609 -1.013 -127.0449 -116.127 126.8992 0.8673 68.6524 -179.8496 -152.9473 -41.4493 153.0006 -68.4764 41.6049 -179.8721 0.0261 118.6326 -118.553 -50.5469 68.0596 -169.1259 50.5659 169.1724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 310 A 296 A 296 490 310 52 52 888.3078187031 34 34 34 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 -0.0277970985 0.000000 1.483226 0.000000 1.238724 2.579801 0.000000 2.490019 1.532634 3.108874 0.000000 2.117856 1.104642 3.183053 2.174457 0.000000 2.138679 1.102303 3.303394 2.169529 1.761232 0.000000 2.658589 3.811915 1.460602 3.878540 4.389338 4.614657 0.000000 3.064777 2.614008 3.203660 1.542164 2.903957 3.545052 3.467663 0.000000 3.418151 2.137754 4.174289 1.102490 2.463012 2.448073 4.971584 2.162872 0.000000 2.777776 2.157130 3.207214 1.103294 3.074631 2.468104 3.839425 2.172156 1.761148 0.000000 3.338950 4.034593 2.465767 3.643893 4.446144 5.009712 1.539210 2.655987 4.620924 3.782904 0.000000 3.209216 4.300504 2.099532 4.210093 5.065104 4.943594 1.104110 3.958724 5.294817 3.871884 2.174608 0.000000 3.342526 4.636851 2.135398 4.883144 5.080913 5.434351 1.103392 4.402794 5.966388 4.916364 2.172139 1.762763 0.000000 3.446109 3.590968 3.009149 2.659861 4.093303 4.502214 2.608461 1.547832 3.489424 2.733271 1.536794 2.906468 3.538666 0.000000 3.055676 2.693976 3.235486 2.176476 2.587184 3.743302 3.580419 1.104484 2.699843 3.051517 2.743178 4.328121 4.324874 2.180288 0.000000 4.114418 3.436360 4.298516 2.135678 3.614424 4.241749 4.463659 1.101407 2.249085 2.682211 3.458292 4.872439 5.391711 2.137910 1.751932 0.000000 4.381481 5.114195 3.397229 4.613161 5.544563 6.063235 2.148469 3.531238 5.554039 4.633094 1.102889 2.455943 2.465985 2.159361 3.676022 4.147558 0.000000 3.486757 4.118916 2.773360 3.908679 4.253259 5.181281 2.163793 2.788439 4.798671 4.326586 1.103396 3.074865 2.463760 2.165401 2.428949 3.559724 1.763914 0.000000 3.592210 3.757253 3.146817 2.745066 4.498594 4.473756 2.751780 2.180778 3.582757 2.362683 2.170084 2.625174 3.782021 1.104837 3.061577 2.678807 2.606415 3.069411 0.000000 4.520501 4.556650 4.064774 3.467768 4.950447 5.470541 3.474936 2.143553 4.092799 3.560678 2.126310 3.718087 4.270295 1.101746 2.681907 2.217018 2.289979 2.583374 1.753106 0.000000 2.002722 2.803950 2.708598 4.229198 3.016682 2.824174 4.086357 4.983828 4.930287 4.502790 5.080021 4.590505 4.364144 5.424721 4.786010 5.993998 6.057040 5.071078 5.545240 6.491890 0.000000 2.868747 4.077777 2.929738 5.341201 4.324425 4.251049 3.948336 5.830012 6.189635 5.511493 5.196532 4.413792 3.852159 5.919224 5.593070 6.909881 6.005063 5.192723 6.036133 6.961066 1.538245 0.000000 3.050374 3.457515 3.855541 4.841560 3.806362 2.957540 5.227256 5.916297 5.374234 4.920206 6.284783 5.496777 5.594956 6.427780 5.893172 6.846386 7.249367 6.417902 6.349407 7.516716 1.518496 2.475718 0.000000 3.741842 4.258332 4.448088 5.761584 4.262029 3.976924 5.771657 6.633314 6.290034 6.045852 6.812381 6.235905 5.905790 7.176352 6.366744 7.591652 7.771375 6.728658 7.286239 8.236979 1.763554 2.249158 1.511954 0.000000 3.043864 3.373357 3.880957 4.890557 3.075739 3.361994 5.233848 5.602401 5.373301 5.415594 6.000207 5.903901 5.430511 6.311608 5.170397 6.517591 7.020012 5.744387 6.611029 7.308585 1.518682 2.478244 2.209832 1.511864 0.000000 4.125556 5.065510 4.419840 6.479117 5.164339 4.996838 5.495314 7.128873 7.191061 6.684175 6.716312 5.928391 5.363397 7.377515 6.838767 8.173501 7.542702 6.644738 7.487410 8.428028 2.263034 1.547414 2.477391 1.534909 2.479138 0.000000 3.036906 4.363742 2.816697 5.440533 4.847124 4.505224 3.623188 5.931420 6.367468 5.398386 5.048342 3.833147 3.533495 5.790511 5.870687 7.019704 5.748377 5.258841 5.736440 6.837511 2.190437 1.099598 2.811180 3.026831 3.443853 2.252301 0.000000 3.033473 4.313320 2.844929 5.478716 4.412185 4.731776 3.629923 5.682615 6.370241 5.770919 4.760905 4.292891 3.317522 5.687831 5.295169 6.765167 5.513459 4.587834 5.971398 6.654310 2.191753 1.099472 3.442736 3.027485 2.816204 2.251333 1.782681 0.000000 3.299832 3.214668 4.320582 4.545880 3.522981 2.436201 5.744393 5.799979 4.871354 4.654191 6.622860 6.007402 6.263431 6.520391 5.834211 6.614922 7.638529 6.758125 6.423571 7.578423 2.213258 3.474847 1.096797 2.212748 2.549289 3.477682 3.824198 4.349496 0.000000 3.540946 4.114615 4.116005 5.333822 4.661126 3.585444 5.344529 6.419472 5.935144 5.193828 6.554895 5.409011 5.688327 6.732907 6.529899 7.365069 7.432062 6.838189 6.497147 7.833311 2.254482 2.708371 1.096329 2.255024 3.220623 2.714110 2.632166 3.785661 1.827647 0.000000 3.531038 3.981617 4.161391 5.417485 3.504969 4.202059 5.357442 5.867272 5.933784 6.049510 6.034074 6.163101 5.381588 6.523852 5.256143 6.782154 7.007138 5.602261 6.970595 7.454852 2.255329 2.713507 3.220942 2.255079 1.096431 2.717582 3.790252 2.640416 3.645053 4.150266 0.000000 3.290585 3.113295 4.342741 4.599600 2.635501 2.947771 5.748582 5.448975 4.867619 5.213739 6.327872 6.410165 6.102504 6.393558 5.034348 6.241941 7.400315 6.063444 6.700884 7.351857 2.211449 3.475673 2.547560 2.212625 1.096722 3.478962 4.347724 3.828690 2.394566 3.643205 1.828360 0.000000 4.832352 5.797580 5.048429 7.160264 6.030909 5.609641 6.042163 7.889525 7.885075 7.223022 7.381691 6.305562 5.893552 8.040393 7.704592 8.940845 8.148078 7.428888 8.025383 9.109136 3.039749 2.239527 2.822750 2.204385 3.451417 1.098432 2.479264 3.051630 3.840510 2.648355 3.797927 4.361809 0.000000 4.828307 5.757559 5.062631 7.186979 5.685425 5.790760 6.044844 7.702214 7.884888 7.502971 7.186770 6.593524 5.765872 7.964859 7.273979 8.740329 7.982797 6.968980 8.192801 8.970585 3.039230 2.239181 3.450289 2.204741 2.824869 1.098474 3.052825 2.477397 4.361702 3.794951 2.652069 3.843633 1.780449 0.000000 C14H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;5;6;9;10;12;13;15;16;17;18;19;20;27;28;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2194,-.2155,-.1531;.5882,-1.6469,-.0303;.7025,.9195,-.2665;2.064,-1.8732,-.3761;.3861,-1.9824,1.0026;-.0469,-2.271,-.68;1.6963,1.9877,-.3345;3.0939,-1.0852,.4586;2.267,-2.9505,-.259;2.2157,-1.6505,-1.446;2.9905,1.5678,.3851;1.9165,2.2095,-1.3935;1.3222,2.9296,.1017;3.6326,.2564,-.0943;2.7014,-.931,1.4794;3.9681,-1.7436,.5825;3.7218,2.3842,.2624;2.7886,1.4964,1.4675;3.6274,.228,-1.1987;4.6959,.3131,.1885;-1.777,-.1409,-.0126;-2.1857,1.342,-.0146;-2.6249,-.8673,-1.0417;-3.503,-.4756,.1252;-2.4581,-.8224,1.1614;-3.6997,1.0465,.1069;-1.8722,1.8394,-.9438;-1.7389,1.8806,.8334;-2.4185,-1.941,-1.129;-2.7895,-.3844,-2.0121;-2.4767,-.3006,2.1255;-2.2354,-1.8919,1.258;-4.3014,1.3845,-.7476;-4.1661,1.4237,1.0272; 1.3973083 0.3988297 0.3370727 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -544.756431155021 -544.756431155 1 0.2064 5.381094520561e+02 -3.034626930172e+03 1.063481025357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025182 LenY= 3220928641 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. 0.2064 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.85D+02 9.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 6.06D+01 8.85D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.10D+00 2.62D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.35D-02 3.04D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.79D-04 1.80D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.35D-06 2.10D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.63D-08 1.41D-05. 46 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D-10 1.29D-06. 6 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.14D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.59D-14 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 769 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.428 19.245 149.039 -3.643 -1.883 115.277 237.908 37.015 176.492 -8.057 -4.923 141.784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C H H C C H H C H H C H H H H H H C C C C C C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.09659 0.03320 0.09623 -0.00785 -0.00119 -0.00144 -0.01094 -0.00002 -0.00024 0.00006 0.02369 0.00107 0.00597 0.00032 0.00004 0.00024 0.00080 -0.00025 0.00002 -0.00003 0.05559 -0.02646 0.00033 -0.12259 0.00054 0.00198 -0.00009 -0.00009 -0.00103 0.00018 0.00018 -0.00100 -0.00047 -0.00050 -54.29176 18.66435 54.08815 -4.41152 -2.66674 -3.22428 -6.15139 -0.01273 -0.54452 0.13952 13.31616 2.38882 13.34295 0.18251 0.08950 0.53727 1.79019 -0.55666 0.05120 -0.07753 31.24914 -14.87450 0.18492 -68.90761 0.30413 1.11328 -0.20743 -0.20685 -2.29583 0.40561 0.39860 -2.23893 -1.05163 -1.10630 -19.37265 6.65990 19.30000 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0.4955 0.866 -0.0669 0.0355 0.0568 0.9978 0.8679 -0.4968 -0.0025 -0.2147 -0.1323 0.347 -28.813 -17.748 46.561 -10.281 -6.333 16.614 -9.611 -5.92 15.531 3 C 13 0.9493 -0.1682 -0.2655 0.2802 0.0696 0.9574 0.1426 0.9833 -0.1132 -0.0053 0.0012 0.0042 -0.717 0.158 0.559 -0.256 0.056 0.199 -0.239 0.053 0.186 4 C 13 0.9871 -0.0133 0.1593 -0.0803 0.8205 0.566 -0.1382 -0.5715 0.8089 -0.0022 -2.0E-4 0.0024 -1.188 -0.107 1.295 -0.424 -0.038 0.462 -0.396 -0.036 0.432 5 H 1 0.8083 -0.0447 -0.5871 0.4388 -0.619 0.6514 0.3925 0.7841 0.4807 -0.0022 -4.0E-4 0.0026 -1.172 -0.207 1.379 -0.418 -0.074 0.492 -0.391 -0.069 0.46 6 H 1 0.1622 -0.3477 0.9235 -0.2854 0.8794 0.3812 0.9446 0.3253 -0.0434 -0.0064 -0.0043 0.0107 -0.854 -0.578 1.433 -0.305 -0.206 0.511 -0.285 -0.193 0.478 7 C 13 0.8115 0.4489 -0.3742 0.2005 0.3875 0.8998 -0.5489 0.8052 -0.2244 -0.0013 -9.0E-4 0.0022 -0.172 -0.127 0.299 -0.061 -0.045 0.107 -0.057 -0.042 0.1 8 C 13 0.9818 0.1892 0.0132 -0.0052 -0.0427 0.9991 -0.1896 0.981 0.0409 -3.0E-4 -2.0E-4 5.0E-4 -0.167 -0.115 0.281 -0.06 -0.041 0.1 -0.056 -0.038 0.094 9 H 1 -0.6318 -0.3558 0.6887 0.7384 -0.006 0.6743 -0.2358 0.9346 0.2665 -0.0013 -7.0E-4 0.0021 -0.719 -0.398 1.117 -0.257 -0.142 0.399 -0.24 -0.133 0.373 10 H 1 0.313 0.8655 -0.391 -0.3718 0.4905 0.7882 0.874 -0.1013 0.4753 -0.0125 -0.0121 0.0247 -1.683 -1.629 3.312 -0.601 -0.581 1.182 -0.561 -0.543 1.105 11 C 13 -0.0692 0.7112 0.6996 0.7683 -0.4093 0.4921 0.6363 0.5715 -0.5181 -0.0035 -0.0023 0.0059 -1.886 -1.237 3.123 -0.673 -0.442 1.114 -0.629 -0.413 1.042 12 H 1 -0.5456 0.0457 0.8368 0.7515 -0.4152 0.5126 0.3709 0.9086 0.1922 -0.0037 -0.0033 0.007 -1.99 -1.745 3.735 -0.71 -0.623 1.333 -0.664 -0.582 1.246 13 H 1 0.0126 0.3659 0.9306 0.3308 0.8767 -0.3492 0.9436 -0.3123 0.1101 -0.0016 -0.0013 0.0028 -0.212 -0.169 0.381 -0.076 -0.06 0.136 -0.071 -0.056 0.127 14 C 13 0.8041 0.5796 0.1326 -0.4148 0.3871 0.8235 -0.4259 0.7171 -0.5516 -0.0011 -8.0E-4 0.0019 -0.583 -0.446 1.029 -0.208 -0.159 0.367 -0.194 -0.149 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