Gaussian 16 GINC-N7363 ZW519 ABO_I-TS ES64L-G16RevC.02 4-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 48 48 272 (5D, 7F) def2SVP 87 87 87 87 87 87 87 87 87 87 87 C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31/rA:31nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4973,-.4216,-.202;-2.4488,-1.9154,-.1126;-1.0158,-1.7516,-.8897;.074,.2585,-.7987;.081,-.6047,.6794;-1.2349,-1.6796,-1.9345;-.2842,-2.5204,-.7531;-2.1972,-1.1693,1.1816;-3.0343,-.9825,1.8213;-1.4309,-1.5251,1.8382;-3.5527,-.8318,-.6398;-4.3494,-.8846,.0725;-3.9678,-.9505,-1.6188;-2.8035,-2.9249,-.1124;-1.8355,-.1541,.1824;-2.7417,.5082,-.4859;-2.2802,.8677,-1.3819;-2.9714,3.0736,1.3628;-3.9102,2.2891,.4081;-4.96,3.174,-.5519;-5.1629,3.6982,.8897;-3.9007,4.4385,1.3637;-5.2409,2.2803,1.4754;-1.9472,3.226,1.0931;-2.9784,2.5729,2.3084;-5.7547,2.6312,-1.0194;-4.5626,3.828,-1.2998;-3.9132,4.9825,2.285;-3.6174,5.1272,.5954;-6.068,1.6564,1.2077;-5.0781,2.127,2.5217; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9736407.1.houk_pod_xgold.q/Gau-16930.inp" -scrdir="/work/9736407.1.houk_pod_xgold.q/" nproc=12 mem=24GB chk=ABO_I-TS.chk #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always 1/5=1,7=10,10=4,11=1,18=20,19=11,26=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=20,19=11,26=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=20,19=11,26=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 ABO_I-TS 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 1 1 1 1 0 1 1 0 1 1 1 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 18 19 19 20 20 20 21 21 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 19 19 22 24 25 20 23 21 26 27 22 23 28 29 30 31 1.5846 1.07 1.07 1.4178 1.6383 1.5149 1.6343 1.07 1.07 1.07 1.07 1.07 1.4696 1.07 1.07 1.5738 1.3064 1.07 2.31 1.5519 1.6513 1.07 1.07 1.6753 1.7058 1.5473 1.07 1.07 1.5381 1.5361 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 15 15 17 19 19 19 22 22 24 16 16 16 18 18 20 19 19 19 21 21 26 20 20 22 18 18 18 21 21 28 19 19 19 21 21 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 19 17 19 19 22 24 25 24 25 25 18 20 23 20 23 23 21 26 27 26 27 27 22 23 23 21 28 29 28 29 29 21 30 31 30 31 31 117.7818 112.9986 88.1175 106.2381 122.3628 108.6079 102.1659 111.8078 112.6058 93.5082 121.306 113.6806 99.4543 115.7429 108.9036 106.905 117.751 108.2405 117.825 118.645 78.4785 104.5644 118.586 118.0773 104.7993 118.9239 100.6561 108.346 111.1393 112.5744 106.6409 127.7108 121.8235 88.6157 115.244 115.6945 107.4289 122.9385 106.4502 94.4589 119.7345 107.6447 114.9052 112.497 107.1981 108.7741 120.1622 129.2536 117.6796 95.141 82.669 74.1744 116.6016 119.3804 118.7883 119.5308 106.2898 110.0305 92.8171 111.6205 93.6592 115.2931 112.4935 120.0287 107.8063 107.1107 73.5684 116.7108 119.5987 118.817 119.8235 106.1838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 22 24 24 24 25 25 25 19 19 19 24 24 24 25 25 25 16 16 16 18 18 18 23 23 23 16 16 16 18 18 18 20 20 20 19 19 26 26 27 27 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 19 15 17 19 15 17 19 11 17 19 11 17 19 18 20 23 18 20 23 18 20 23 16 20 23 16 20 23 16 20 23 21 28 29 21 28 29 21 28 29 21 26 27 21 26 27 21 26 27 21 30 31 21 30 31 21 30 31 22 23 22 23 22 23 18 28 29 18 28 29 19 30 31 19 30 31 -145.4163 -31.3642 90.8056 90.0447 -155.9031 -33.7334 -19.399 94.6532 -143.177 68.1842 -89.753 -169.7234 32.3394 -45.4825 156.5803 -25.1069 -145.8248 92.199 73.7336 -46.9843 -168.9605 -156.8313 82.4508 -39.5254 170.2664 -61.9774 53.8705 57.0653 -175.1785 -59.3306 -63.4817 64.2745 -179.8776 -167.7066 71.0993 -52.2855 -63.114 175.6919 52.3071 63.4225 -57.7716 178.8436 -83.2338 76.2953 161.2079 -39.2629 33.238 -167.2329 -10.7198 97.934 -137.0154 99.8545 -151.4917 -26.4411 -138.3957 -29.7418 95.3087 113.3964 -2.6781 -126.5302 -41.5439 -157.6184 78.5295 140.9702 -79.1226 27.393 34.723 174.6301 -78.8543 -89.5699 50.3373 156.8529 161.8824 20.8433 -63.5627 39.8102 -101.2289 174.3651 -82.8056 136.1553 51.7493 20.1117 145.9038 -90.8742 145.8935 -88.3144 34.9077 -91.0728 34.7194 157.9414 172.7098 58.0106 -71.9281 -50.8066 -165.5058 64.5555 41.1724 -73.5267 156.5346 -164.9992 -50.5318 79.6096 75.6065 -169.9261 -39.7847 -41.695 72.7724 -157.0862 67.6916 -46.5506 179.7349 65.4927 -47.4905 -161.7327 -66.3441 171.5517 48.692 35.2377 -86.8665 150.2739 45.6583 -66.2188 160.7776 -67.1961 -179.0732 47.9232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 285 A 272 A 451 285 786.3111776723 31 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 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03255 0.00125 0.00420 0.00423 0.00556 0.00789 0.01142 0.01663 0.01746 0.01862 0.02245 0.02286 0.02393 0.02613 0.02804 0.02939 0.02952 0.03032 0.03558 0.03622 0.03836 0.03883 0.03962 0.03980 0.04028 0.04238 0.04260 0.04407 0.04458 0.04537 0.04918 0.04950 0.05042 0.05318 0.05413 0.05538 0.05580 0.05846 0.05992 0.06167 0.06313 0.06559 0.06885 0.07015 0.07288 0.07365 0.07867 0.08617 0.08833 0.09656 0.10092 0.10175 0.10787 0.15993 0.16090 0.16233 0.19836 0.20345 0.21126 0.22317 0.22637 0.23639 0.24467 0.24853 0.27223 0.28225 0.28787 0.30974 0.33198 0.33600 0.33778 0.33802 0.33954 0.33994 0.34119 0.34197 0.34409 0.34493 0.34600 0.34728 0.34787 0.34839 0.35202 0.35273 0.35662 0.35774 0.35790 R19 R17 A52 A46 A67 1 0.83133 -0.15677 -0.09904 -0.09832 -0.09831 D58 D105 D96 A36 D36 1 2 0.00000650 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.00057 2.07743 2.08096 2.86929 2.96148 2.89886 2.94680 2.08311 2.08177 2.08071 2.08091 2.08019 2.88618 2.08671 2.08181 2.89047 2.62193 2.06918 4.39604 2.91207 2.91674 2.07652 2.07658 2.84523 2.84528 2.84335 2.07105 2.06976 2.91195 2.84447 2.07548 2.07555 2.07140 2.07003 1.95196 1.94881 1.68533 1.89414 1.98354 1.99459 1.74618 1.94725 1.97022 1.71056 2.06129 1.99973 1.84030 1.94401 1.94240 1.95139 1.91392 1.87282 1.98108 1.99604 1.59333 1.90571 1.98816 1.98594 1.93152 1.99197 1.71377 1.87394 2.03078 1.92294 1.80979 1.94889 1.85225 1.86131 2.07035 1.86831 2.09452 1.85356 1.68134 1.61520 1.95325 1.95163 2.02695 2.02602 1.88047 1.80273 2.05636 2.07302 1.93221 1.92949 1.67218 1.17427 2.01897 2.06261 2.02579 2.06611 1.98444 1.93645 1.67323 1.93503 1.60698 2.01137 2.01198 1.96750 1.96731 1.88873 1.17399 2.01954 2.06456 2.02442 2.06641 1.98364 -2.21341 -0.09338 1.99576 1.94338 -2.21977 -0.13064 -0.14072 1.97931 -2.21473 0.79110 -1.19600 2.83894 0.85184 -1.25708 3.03900 -0.53196 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2.91674 2.07652 2.07658 2.84523 2.84528 2.84335 2.07105 2.06976 2.91195 2.84447 2.07548 2.07555 2.07140 2.07003 1.95196 1.94881 1.68533 1.89414 1.98354 1.99459 1.74618 1.94725 1.97022 1.71056 2.06129 1.99973 1.84030 1.94401 1.94240 1.95139 1.91392 1.87282 1.98108 1.99604 1.59333 1.90571 1.98816 1.98594 1.93152 1.99197 1.71377 1.87394 2.03078 1.92294 1.80979 1.94889 1.85225 1.86131 2.07035 1.86831 2.09452 1.85356 1.68134 1.61520 1.95325 1.95163 2.02695 2.02602 1.88047 1.80273 2.05636 2.07302 1.93221 1.92949 1.67218 1.17427 2.01897 2.06261 2.02579 2.06611 1.98444 1.93645 1.67323 1.93503 1.60698 2.01137 2.01198 1.96750 1.96731 1.88873 1.17399 2.01954 2.06456 2.02442 2.06641 1.98364 -2.21341 -0.09337 1.99576 1.94338 -2.21977 -0.13063 -0.14072 1.97932 -2.21473 0.79110 -1.19600 2.83894 0.85185 -1.25709 3.03900 -0.53196 -2.64719 1.56095 1.26290 -0.85233 -2.92738 -2.73888 1.42908 -0.64597 2.99331 -1.08744 0.95356 1.00886 -3.07190 -1.03089 -1.14582 1.05661 3.09761 -3.12947 1.03771 -0.99574 -1.31106 2.85611 0.82267 0.88762 -1.22839 3.02135 -1.13322 0.92229 3.11640 -1.11127 0.91657 2.97208 -0.24898 2.18176 -2.22722 1.81028 -2.04216 -0.16796 -2.33525 0.09549 1.96969 1.53156 -0.88735 -2.76332 -0.42902 -2.84793 1.55929 2.37987 -1.76748 0.23718 0.39638 2.53221 -1.74632 -1.76427 0.37156 2.37622 3.13060 0.91386 -0.91714 1.04410 -1.17264 -3.00364 -1.06757 2.99887 1.16787 0.00101 2.03244 -2.03037 2.02509 -2.22667 -0.00630 -2.02094 0.01049 2.23087 2.95758 1.05332 -1.38626 -1.25720 3.12173 0.68216 0.74230 -1.16196 2.68165 -2.94524 -1.04280 1.39883 1.25969 -3.12106 -0.67942 -0.74204 1.16039 -2.68116 1.26469 -0.74266 -3.12394 1.15190 -0.66975 -2.67710 -0.91932 -2.98830 1.15029 0.91776 -1.15122 2.98737 0.74275 -1.15273 2.67926 -1.26576 3.12194 0.67076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.892415e-12 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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 18 19 19 20 20 20 21 21 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 19 19 22 24 25 20 23 21 26 27 22 23 28 29 30 31 1.5878 1.0993 1.1012 1.5184 1.5672 1.534 1.5594 1.1023 1.1016 1.1011 1.1012 1.1008 1.5273 1.1042 1.1016 1.5296 1.3875 1.095 2.3263 1.541 1.5435 1.0988 1.0989 1.5056 1.5057 1.5046 1.096 1.0953 1.5409 1.5052 1.0983 1.0983 1.0961 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 15 15 17 19 19 19 22 22 24 16 16 16 18 18 20 19 19 19 21 21 26 20 20 22 18 18 18 21 21 28 19 19 19 21 21 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 19 17 19 19 22 24 25 24 25 25 18 20 23 20 23 23 21 26 27 26 27 27 22 23 23 21 28 29 28 29 29 21 30 31 30 31 31 111.8392 111.6587 96.5621 108.526 113.6484 114.2814 100.0489 111.5694 112.8854 98.0081 118.1035 114.5762 105.4415 111.3835 111.2913 111.8065 109.6597 107.3048 113.5072 114.3649 91.291 109.189 113.9133 113.7859 110.6681 114.1313 98.1916 107.369 116.3553 110.1763 103.6933 111.6633 106.1259 106.645 118.6221 107.0463 120.0073 106.2014 96.3335 92.5441 111.9131 111.8204 116.1356 116.0825 107.743 103.2887 117.8208 118.7752 110.7076 110.5514 95.8091 67.2806 115.6785 118.1789 116.0694 118.3796 113.6999 110.9502 95.8692 110.869 92.0731 115.243 115.2778 112.7293 112.7186 108.2162 67.2648 115.711 118.2905 115.9909 118.3966 113.6544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 22 24 24 24 25 25 25 19 19 19 24 24 24 25 25 25 16 16 16 18 18 18 23 23 23 16 16 16 18 18 18 20 20 20 19 19 26 26 27 27 20 20 20 23 23 23 20 20 20 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 19 15 17 19 15 17 19 11 17 19 11 17 19 18 20 23 18 20 23 18 20 23 16 20 23 16 20 23 16 20 23 21 28 29 21 28 29 21 28 29 21 26 27 21 26 27 21 26 27 21 30 31 21 30 31 21 30 31 22 23 22 23 22 23 18 28 29 18 28 29 19 30 31 19 30 -126.819 -5.3501 114.3487 111.3474 -127.1837 -7.4848 -8.0625 113.4063 -126.8948 45.3267 -68.5256 162.6594 48.8071 -72.0256 174.1221 -30.4788 -151.6726 89.4359 72.3588 -48.8349 -167.7264 -156.926 81.8802 -37.0113 171.5041 -62.306 54.635 57.8032 -176.0069 -59.0659 -65.6507 60.5392 177.4802 -179.3053 59.4562 -57.0517 -75.1182 163.6433 47.1354 50.8568 -70.3817 173.1104 -64.9291 52.8433 178.5566 -63.6711 52.5155 170.2878 -14.2657 125.0053 -127.6108 103.7216 -117.0075 -9.6235 -133.7999 5.471 112.855 87.752 -50.8411 -158.3264 -24.5811 -163.1742 89.3405 136.3573 -101.2686 13.5897 22.7114 145.0856 -100.0561 -101.0849 21.2893 136.1476 179.3699 52.3603 -52.5485 59.8225 -67.1871 -172.0959 -61.1676 171.8227 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6.479657 7.374423 7.690216 5.115196 4.524383 5.792479 5.271165 4.995050 6.027127 6.876570 4.614669 4.368356 4.665441 1.543473 2.228934 2.509271 1.540939 0.000000 5.466758 4.558957 5.710388 5.877297 6.182275 6.136737 6.587314 4.057371 3.304766 4.989654 3.517758 2.870616 4.211223 5.135434 3.994015 3.324264 3.880489 2.504138 1.505659 2.234464 1.505230 2.508536 0.000000 4.216957 5.084445 5.375989 4.303860 4.614442 5.892072 6.217122 4.129483 4.033594 4.711354 4.522347 4.738174 5.247371 6.089306 3.108153 3.166035 3.276291 1.098849 2.201375 2.842023 3.002964 2.254769 3.467394 0.000000 4.195670 4.407159 5.068774 4.708545 4.480825 5.814805 5.762206 3.158440 2.725833 3.646298 4.118133 4.080135 5.088951 5.238802 2.819787 3.179599 3.822762 1.098877 2.200240 3.468137 3.000708 2.254165 2.835658 1.775096 0.000000 5.870634 5.468723 6.199484 5.811743 6.797604 6.217207 7.263838 5.424888 5.105000 6.472836 4.016964 3.797180 4.130535 6.203011 4.726715 3.549599 3.338125 3.504004 2.213161 1.095951 2.216839 3.508642 2.567564 3.854356 4.371839 0.000000 5.671688 6.001523 6.451216 5.485301 6.435524 6.585121 7.493797 5.609568 5.400243 6.513391 4.798217 4.830253 5.096629 6.924605 4.590999 3.754870 3.391802 2.728137 2.241432 1.095272 2.242800 2.731663 3.240271 2.660174 3.801828 1.834583 0.000000 6.596617 6.475057 7.363295 6.988766 6.962134 8.000250 8.123723 5.389613 4.648310 5.952661 5.820063 5.415937 6.667672 7.177267 5.158662 5.072480 5.529993 2.243750 3.007779 3.475715 2.211008 1.098294 2.846239 3.063466 2.495018 4.384326 3.808502 0.000000 6.610974 6.954635 7.578761 6.722793 7.050395 8.056581 8.453724 6.012182 5.519872 6.661005 6.112442 5.927273 6.788318 7.820792 5.322641 5.063462 5.165762 2.244196 3.007126 2.846785 2.210907 1.098334 3.475243 2.496527 3.064415 3.864087 2.664017 1.779542 0.000000 5.847990 4.601400 5.836434 6.221904 6.672302 6.117542 6.733555 4.449759 3.747249 5.456792 3.377294 2.560625 3.855189 5.039018 4.472692 3.566538 4.052323 3.502603 2.213713 2.567261 2.216604 3.507776 1.096137 4.372697 3.848785 2.412344 3.661343 3.862980 4.383743 0.000000 5.630644 4.576021 5.836878 6.212814 6.204659 6.421194 6.583191 3.853301 2.901887 4.637304 3.854284 3.124260 4.708906 5.036005 4.128167 3.782019 4.539664 2.725842 2.242832 3.240844 2.243643 2.731148 1.095411 3.799894 2.652956 3.661833 4.162717 2.663543 3.808177 1.834378 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31/rA:31nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6212,1.3125,-.6629;2.5028,-.8392,.6249;3.4439,.0029,-.3031;2.567,1.4761,-1.7486;3.0586,2.2085,-.1954;3.7294,-.5538,-1.2098;4.3719,.2492,.2358;1.7179,.2895,1.3053;.8726,-.0681,1.9137;2.3353,.9719,1.9095;1.3238,-1.4714,-.1762;.6639,-2.0506,.4934;1.641,-2.1448,-.9884;3.054,-1.5475,1.265;1.3067,.866,-.0479;.7394,-.1828,-.7573;.6149,-.106,-1.8424;-1.7757,1.2828,.2226;-1.5279,-.167,-.2371;-2.4999,-.5559,-1.3192;-3.1484,-.4519,.0345;-3.276,1.0198,.4728;-2.0431,-1.142,.7881;-1.5366,2.0096,-.566;-1.1761,1.539,1.1071;-2.3831,-1.5689,-1.7208;-2.7556,.1916,-2.0778;-3.6024,1.1252,1.5161;-3.9648,1.5933,-.162;-1.8915,-2.2021,.5545;-1.9063,-.9016,1.848; 1.9254437 0.4820960 0.4585791 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= 284 284 284 284 284 MxSgAt= 31 MxSgA2= 31. 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= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 1 0.3771 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9351 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643361. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 3.09D+02 1.12D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 5.83D+01 1.72D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 2.77D+00 3.77D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 5.47D-02 3.02D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 6.83D-04 3.58D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 8.04D-06 3.53D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 7.92D-08 2.34D-05. 49 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 5.57D-10 1.96D-06. 6 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 3.53D-12 1.85D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.62D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 709 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.385 10.296 122.887 3.371 0.808 115.990 239.429 16.848 141.950 1.977 1.417 139.631 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 C C C H H H H C H H C H H H C C H C C C C C C H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 0.01693 -0.03780 -0.05170 -0.00048 -0.00344 0.00041 -0.00157 0.00616 -0.00093 -0.00011 -0.04447 0.00011 0.00007 -0.00503 -0.07455 0.08703 0.00040 0.02915 -0.20028 -0.00526 0.18051 -0.00875 0.00144 -0.00046 -0.00041 0.00122 0.00004 0.00112 0.00035 0.00075 -0.00014 9.51906 -21.24539 -29.06059 -1.07007 -7.68293 0.92629 -3.50832 3.45989 -2.06868 -0.24595 -24.99639 0.24064 0.14785 -11.23916 -41.90290 48.91758 0.88385 16.38252 -112.57875 -2.95652 101.46365 -4.92076 0.80849 -1.03552 -0.92237 2.72423 0.08383 2.50553 0.78185 1.66827 -0.30480 3.39664 -7.58088 -10.36954 -0.38183 -2.74146 0.33052 -1.25186 1.23458 -0.73816 -0.08776 -8.91933 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0.7628 -0.6418 0.0796 -0.0923 0.0138 0.9956 -0.0056 0.0024 0.0031 -2.969 1.303 1.666 -1.059 0.465 0.594 -0.99 0.435 0.556 5 H 1 -0.5438 0.3874 0.7444 0.8392 0.2562 0.4797 -0.0049 0.8856 -0.4645 -0.0054 0.0023 0.0031 -2.868 1.206 1.662 -1.023 0.43 0.593 -0.957 0.402 0.554 6 H 1 0.9899 0.1405 0.0162 -0.1305 0.8637 0.4867 0.0544 -0.484 0.8734 -0.0043 0.0014 0.0029 -2.297 0.726 1.571 -0.82 0.259 0.561 -0.766 0.242 0.524 7 H 1 0.3194 -0.3235 0.8907 -0.6012 0.6574 0.4543 0.7325 0.6806 -0.0155 -0.0071 -0.001 0.0081 -0.953 -0.132 1.085 -0.34 -0.047 0.387 -0.318 -0.044 0.362 8 C 13 -0.111 -0.3953 0.9118 -0.3921 0.8605 0.3253 0.9132 0.3215 0.2505 -0.0049 0.0019 0.003 -2.626 1.002 1.624 -0.937 0.357 0.58 -0.876 0.334 0.542 9 H 1 0.4301 0.1351 0.8926 0.7693 -0.5722 -0.2841 0.4724 0.8089 -0.3501 -0.005 0.0019 0.0031 -2.665 1.016 1.649 -0.951 0.363 0.588 -0.889 0.339 0.55 10 H 1 0.1084 0.9938 -0.0254 0.8036 -0.0726 0.5908 -0.5852 0.0844 0.8065 -0.0274 0.0104 0.017 -3.68 1.392 2.288 -1.313 0.497 0.816 -1.227 0.464 0.763 11 C 13 0.3735 0.8854 -0.2765 0.6886 -0.4644 -0.5569 0.6215 -0.0176 0.7832 -0.0028 -0.0 0.0028 -1.48 -0.013 1.494 -0.528 -0.005 0.533 -0.494 -0.004 0.498 12 H 1 -0.0014 0.7983 0.6023 -0.3513 -0.5643 0.7471 0.9362 -0.2106 0.2813 -0.0039 0.001 0.0029 -2.077 0.518 1.559 -0.741 0.185 0.556 -0.693 0.173 0.52 13 H 1 -0.632 0.6893 -0.3543 0.7087 0.3289 -0.6242 0.3137 0.6456 0.6963 -0.0025 8.0E-4 0.0017 -1.334 0.43 0.904 -0.476 0.154 0.323 -0.445 0.144 0.302 14 H 1 -0.5863 0.7402 0.3292 0.0368 -0.3815 0.9236 0.8092 0.5537 0.1964 -0.3776 0.1808 0.1968 -50.677 24.264 26.412 -18.083 8.658 9.425 -16.904 8.094 8.81 15 C 13 0.379 0.6765 0.6314 -0.1805 0.7232 -0.6666 0.9076 -0.1387 -0.3963 -0.0826 -0.0626 0.1452 -11.082 -8.405 19.486 -3.954 -2.999 6.953 -3.696 -2.804 6.5 16 C 13 0.5727 0.6198 0.5366 0.7493 -0.6612 -0.036 -0.3325 -0.4227 0.8431 -0.0096 4.0E-4 0.0092 -5.097 0.192 4.904 -1.819 0.069 1.75 -1.7 0.064 1.636 17 H 1 -0.3335 0.8806 0.3367 -0.1043 -0.3895 0.9151 0.937 0.2701 0.2217 -0.0326 -0.0118 0.0443 -4.368 -1.579 5.948 -1.559 -0.564 2.122 -1.457 -0.527 1.984 18 C 13 0.9708 -0.2164 -0.1033 0.0635 -0.1833 0.981 0.2313 0.9589 0.1642 -0.3786 0.1696 0.209 -50.803 22.752 28.05 -18.128 8.119 10.009 -16.946 7.589 9.357 19 C 13 0.7999 0.1684 0.576 -0.0591 0.9773 -0.2037 -0.5972 0.1289 0.7916 -0.0208 -0.0027 0.0235 -2.793 -0.363 3.156 -0.996 -0.13 1.126 -0.931 -0.121 1.053 20 C 13 -0.4021 0.9155 0.0131 0.0799 0.0209 0.9966 0.9121 0.4017 -0.0816 -0.2843 -0.2772 0.5614 -38.145 -37.195 75.339 -13.611 -13.272 26.883 -12.724 -12.407 25.13 21 C 13 0.9812 -0.0634 0.1825 -0.181 0.0279 0.9831 0.0674 0.9976 -0.0159 -0.0306 1.0E-4 0.0305 -4.103 0.012 4.091 -1.464 0.004 1.46 -1.369 0.004 1.365 22 C 13 -0.3823 0.4723 0.7942 0.1847 0.8812 -0.4351 0.9054 0.0196 0.4241 -0.0163 -0.0088 0.025 -2.184 -1.176 3.361 -0.779 -0.42 1.199 -0.729 -0.392 1.121 23 C 13 -0.4888 0.8483 0.2039 0.5036 0.0835 0.8599 0.7124 0.523 -0.468 -0.0057 6.0E-4 0.0051 -3.037 0.337 2.7 -1.084 0.12 0.963 -1.013 0.112 0.901 24 H 1 -0.5378 0.6805 0.4976 -0.1652 -0.6639 0.7294 0.8267 0.3101 0.4694 -0.0077 0.0026 0.0051 -4.099 1.366 2.734 -1.463 0.487 0.975 -1.367 0.456 0.912 25 H 1 0.6823 0.7146 0.1543 0.2679 -0.4408 0.8567 0.6802 -0.5432 -0.4922 -0.0096 -0.002 0.0116 -5.142 -1.047 6.19 -1.835 -0.374 2.209 -1.715 -0.349 2.065 26 H 1 0.8547 0.0565 0.5161 -0.0683 0.9977 0.004 -0.5146 -0.0387 0.8565 -0.007 -0.0019 0.0089 -3.76 -1.014 4.774 -1.342 -0.362 1.703 -1.254 -0.338 1.592 27 H 1 0.8025 0.2008 -0.5619 0.5888 -0.1134 0.8003 -0.097 0.9731 0.2092 -0.0058 -0.0041 0.01 -3.11 -2.2 5.31 -1.11 -0.785 1.895 -1.038 -0.734 1.771 28 H 1 0.9876 0.0077 0.1571 -0.1463 0.4127 0.899 0.0579 0.9108 -0.4087 -0.0059 -0.0054 0.0113 -3.133 -2.886 6.019 -1.118 -1.03 2.148 -1.045 -0.963 2.008 29 H 1 0.6786 0.6687 -0.3038 -0.0217 0.4317 0.9018 0.7342 -0.6054 0.3074 -0.0091 -0.0028 0.0119 -4.88 -1.479 6.359 -1.741 -0.528 2.269 -1.628 -0.493 2.121 30 H 1 1.26820344e+00 3.06295348e-01 3.04520981e-02 2.52384820e+02 1.02963036e+01 1.22887060e+02 3.37124219e+00 8.07819104e-01 1.15990249e+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 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022057510 -0.021367952 -0.021261702 -0.011625073 -0.005126038 -0.026936780 -0.019489100 0.010966489 0.028995292 0.000771170 0.013653850 -0.019297329 0.018184981 -0.011691088 0.011333710 0.000800486 0.009248744 -0.020812952 0.005166243 -0.024028484 0.006588913 -0.010404799 -0.017313817 -0.008415677 -0.022297030 0.005788293 0.002168719 0.021136757 -0.006860857 0.003789563 0.011150422 -0.006228533 0.002535551 -0.021653411 -0.001205495 0.010532544 -0.002971320 -0.006868541 -0.020950014 -0.006702323 -0.024315380 0.002200672 0.069800215 0.087454348 0.103699512 -0.051191144 -0.011434654 -0.029774484 -0.006023458 0.017815783 -0.019687084 -0.029501345 0.055383169 -0.030644922 -0.086519451 0.007095857 0.022141051 0.048239111 0.009144629 0.055813451 -0.000871409 -0.042114263 -0.020701874 0.017607447 -0.060194969 -0.002793647 0.033892910 0.018603592 -0.035417426 0.019131378 0.001781535 -0.013666412 -0.000221789 -0.006177862 0.017835769 -0.013492576 -0.019705391 0.002971701 0.014531433 0.016637446 -0.009616571 -0.007526888 0.005738065 0.020431175 0.011619683 0.011221270 -0.015037274 -0.015638865 -0.006607124 -0.016176597 0.012040236 0.000707379 0.020153122 0.103699512 0.027138995 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2711 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9337 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643347. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 3.07D+02 1.09D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 6.18D+01 1.49D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 2.52D+00 3.08D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 5.32D-02 4.09D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 6.75D-04 2.78D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 7.16D-06 2.44D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 6.97D-08 2.42D-05. 48 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 5.34D-10 1.77D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 3.58D-12 1.26D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.93D-14 1.23D-08. 1 vectors produced by pass 10 Test12= 2.24D-14 1.04D-09 XBig12= 2.40D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 707 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1937 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643340. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.88D+02 1.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 5.91D+01 1.20D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 2.14D+00 3.36D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 5.00D-02 4.77D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 7.02D-04 3.15D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 6.88D-06 2.29D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 5.98D-08 1.95D-05. 46 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 4.67D-10 2.04D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 3.31D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.77D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 704 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1691 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643340. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.59D+02 8.81D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 5.06D+01 1.20D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.78D+00 3.30D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 4.37D-02 4.77D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 6.55D-04 3.00D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 6.42D-06 2.44D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 5.42D-08 1.78D-05. 45 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 4.17D-10 1.66D-06. 3 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 3.14D-12 1.19D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.73D-14 1.04D-08. 1 vectors produced by pass 10 Test12= 2.24D-14 1.04D-09 XBig12= 2.68D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 703 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1724 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643340. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.52D+02 8.57D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.69D+01 1.26D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.62D+00 3.03D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 3.83D-02 4.53D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.60D-04 2.66D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 5.61D-06 2.17D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.66D-08 1.91D-05. 47 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 3.55D-10 1.57D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 2.67D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 2.15D-14 9.84D-09. 1 vectors produced by pass 10 Test12= 2.24D-14 1.04D-09 XBig12= 2.03D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 706 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1977 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9323 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643333. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.27D+02 7.51D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.01D+01 1.33D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.42D+00 2.84D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 3.24D-02 4.06D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.96D-04 2.42D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 5.07D-06 2.28D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.24D-08 1.79D-05. 47 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 3.24D-10 1.48D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 2.41D-12 1.16D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.95D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 705 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2370 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9323 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643333. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.25D+02 7.33D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.05D+01 1.37D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.46D+00 2.84D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 3.36D-02 4.15D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.07D-04 2.23D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 5.19D-06 2.28D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.41D-08 1.79D-05. 47 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 3.35D-10 1.51D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 2.43D-12 1.16D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.96D-14 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 705 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2383 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9323 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643333. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.23D+02 7.23D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.02D+01 1.38D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.45D+00 2.81D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 3.30D-02 4.10D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.04D-04 2.20D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 5.17D-06 2.28D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.40D-08 1.80D-05. 47 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 3.33D-10 1.49D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 2.41D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.94D-14 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 705 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2395 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9323 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643333. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.23D+02 7.24D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.02D+01 1.38D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.45D+00 2.82D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 3.32D-02 4.10D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.05D-04 2.21D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 5.18D-06 2.29D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.40D-08 1.80D-05. 47 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 3.33D-10 1.49D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 2.41D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.94D-14 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 705 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -505.319255278486 -505.377073022117 -0.057817743630 -505.439642876405 -0.062569854288 -505.457960094679 -0.018317218274 -505.460558099739 -0.002598005060 -505.462543703280 -0.001985603541 -505.463186020565 -0.000642317285 -505.463618015731 -0.000431995166 -505.463929865893 -0.000311850162 -505.464126730359 -0.000196864466 -505.464230121988 -0.000103391629 -505.464263099622 -0.000032977634 -505.464273641374 -0.000010541752 -505.464278423446 -0.000004782071 -505.464280078702 -0.000001655256 -505.464280377852 -0.000000299151 -505.464280423164 -0.000000045312 -505.464280429491 -0.000000006326 -505.464280429677 -0.000000000187 -505.464280429695 -0.000000000017 -505.464280429687 0.000000000007 -505.464280430 21 0.2394 4.993090391728e+02 -2.781634452980e+03 9.696829758040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055648 LenY= 3220973982 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. 0.2394 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9323 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643333. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.23D+02 7.24D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.02D+01 1.38D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.45D+00 2.82D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 3.32D-02 4.10D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.05D-04 2.21D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 5.18D-06 2.29D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.40D-08 1.80D-05. 47 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 3.33D-10 1.49D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 2.41D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.94D-14 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 705 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.523 12.940 124.250 1.890 1.746 116.735 201.106 19.763 148.846 -0.149 3.076 141.246 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 C C C H H H H C H H C H H H C C H C C C C C C H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.02419 0.01846 0.02826 0.00030 -0.00019 -0.00023 0.00082 -0.00214 0.00113 0.00056 0.03754 -0.00635 -0.00151 -0.00019 0.19099 -0.11289 0.00411 -0.01719 -0.00155 0.00128 -0.06629 0.00637 0.00086 0.00015 0.00024 -0.00063 0.00012 -0.00029 -0.00027 -0.00092 0.00010 -13.59932 10.37498 15.88307 0.67071 -0.42657 -0.51772 1.83129 -1.20400 2.51693 1.25637 21.10295 -14.18362 -3.37610 -0.41879 107.35438 -63.45468 9.18031 -9.66280 -0.87226 0.71998 -37.25863 3.57860 0.48562 0.34214 0.54071 -1.40582 0.27476 -0.65655 -0.61374 -2.05460 0.21990 -4.85257 3.70205 5.66748 0.23933 -0.15221 -0.18474 0.65345 -0.42962 0.89810 0.44830 7.53006 -5.06107 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0.5917 0.794 -0.4351 0.6837 -0.5859 0.8895 0.4272 -0.1622 -0.0052 -0.0021 0.0073 -2.796 -1.095 3.892 -0.998 -0.391 1.389 -0.933 -0.365 1.298 5 H 1 0.9109 0.405 0.0787 0.2238 -0.6452 0.7305 -0.3466 0.6478 0.6784 -0.0037 -4.0E-4 0.0041 -1.951 -0.223 2.175 -0.696 -0.08 0.776 -0.651 -0.075 0.725 6 H 1 -0.2781 -0.4333 0.8572 -0.0099 0.8937 0.4486 0.9605 -0.1162 0.2528 -0.0023 -4.0E-4 0.0027 -1.214 -0.211 1.425 -0.433 -0.075 0.508 -0.405 -0.07 0.475 7 H 1 0.5566 0.723 0.4092 0.8189 -0.3945 -0.4168 0.1399 -0.5671 0.8117 -0.0071 -0.0025 0.0097 -0.957 -0.34 1.297 -0.341 -0.121 0.463 -0.319 -0.113 0.433 8 C 13 0.5571 0.5405 0.6305 0.8149 -0.502 -0.2897 -0.1599 -0.6752 0.7201 -0.0049 -0.0022 0.0071 -2.61 -1.154 3.764 -0.931 -0.412 1.343 -0.871 -0.385 1.256 9 H 1 0.4887 0.8609 -0.1415 0.7094 -0.4865 -0.5099 0.5078 -0.1488 0.8485 -0.0044 -0.0022 0.0066 -2.333 -1.198 3.531 -0.832 -0.428 1.26 -0.778 -0.4 1.178 10 H 1 0.9383 0.1564 -0.3084 0.2458 0.3255 0.913 -0.2432 0.9325 -0.2669 -0.0143 -0.009 0.0233 -1.923 -1.209 3.132 -0.686 -0.431 1.118 -0.642 -0.403 1.045 11 C 13 0.391 -0.5507 0.7375 -0.3546 0.6493 0.6728 0.8493 0.5246 -0.0586 -0.0036 0.001 0.0026 -1.927 0.535 1.392 -0.688 0.191 0.497 -0.643 0.178 0.464 12 H 1 -0.6111 0.7424 -0.2746 0.7913 0.5638 -0.2366 0.0209 0.3619 0.932 -0.003 2.0E-4 0.0028 -1.593 0.085 1.508 -0.568 0.03 0.538 -0.531 0.028 0.503 13 H 1 0.85 0.4135 0.3263 -0.3732 0.0358 0.9271 -0.3717 0.9098 -0.1847 -0.0019 -3.0E-4 0.0022 -1.008 -0.142 1.15 -0.36 -0.051 0.41 -0.336 -0.047 0.384 14 H 1 0.714 0.6002 0.3607 -0.2213 -0.2952 0.9294 -0.6643 0.7434 0.078 -0.2438 -0.2229 0.4667 -32.715 -29.913 62.628 -11.674 -10.674 22.347 -10.913 -9.978 20.89 15 C 13 0.9548 0.0314 -0.2955 0.2473 -0.6354 0.7315 0.1648 0.7715 0.6145 -0.3972 0.1821 0.2151 -53.298 24.434 28.864 -19.018 8.719 10.299 -17.778 8.15 9.628 16 C 13 0.0377 -0.1798 0.983 0.9973 -0.0559 -0.0484 0.0637 0.9821 0.1772 -0.0252 5.0E-4 0.0247 -13.433 0.245 13.189 -4.793 0.087 4.706 -4.481 0.082 4.399 17 H 1 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/u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -505.4642804 0.239439 0. 0.016939 5.742E-9 8.103E-7 0.2748008 0.286125 -505.1781554 -505.1772112 -505.2274381 C01 [X(C13H18)] -0.0416315 -0.0878913 -0.114952 0.5923699 -0.3350268 -0.016165 0.0855533 -0.0272627 -0.0279815 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0.000000202 0.000001530 -0.000000353 0.000000127 0.000001004 -0.000000220 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31/rA:31nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5209,-.3856,-.4571;-2.5868,-1.6651,.1733;-1.2572,-1.7793,-.6485;-.254,.0716,-1.4206;.3942,-.4889,.1466;-1.4506,-1.9887,-1.7126;-.6496,-2.6096,-.2564;-2.1338,-.7085,1.2837;-2.9584,-.3546,1.9219;-1.3265,-1.1017,1.9204;-3.612,-.7191,-.5236;-4.5374,-.6397,.0735;-3.9013,-1.0373,-1.5378;-2.9945,-2.6461,.4674;-1.6628,.3175,.2551;-2.739,.535,-.5931;-2.5817,1.0113,-1.5664;-2.9338,2.9958,1.2347;-3.9661,2.273,.3478;-4.6386,3.2441,-.5858;-5.0791,3.4117,.8431;-3.9633,4.0508,1.6923;-5.203,1.9412,1.1395;-2.0826,3.3718,.6502;-2.5364,2.3366,2.019;-5.3773,2.8111,-1.2699;-4.0287,4.0332,-1.0385;-4.1924,4.0466,2.7664;-3.7411,5.0838,1.3926;-5.9879,1.4055,.5931;-5.0821,1.6066,2.1755; Gaussian 16 GINC-N7363 ZW519 ABO_I-TS ES64L-G16RevC.02 87 C1[X(C13H18)] 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31/rA:31nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5209,-.3856,-.4571;-2.5868,-1.6651,.1733;-1.2572,-1.7793,-.6485;-.254,.0716,-1.4206;.3942,-.4889,.1466;-1.4506,-1.9887,-1.7126;-.6496,-2.6096,-.2565;-2.1338,-.7085,1.2837;-2.9584,-.3546,1.9219;-1.3265,-1.1017,1.9204;-3.612,-.7191,-.5236;-4.5374,-.6397,.0735;-3.9013,-1.0373,-1.5378;-2.9945,-2.6461,.4674;-1.6628,.3175,.2551;-2.739,.535,-.5931;-2.5817,1.0113,-1.5664;-2.9338,2.9958,1.2347;-3.9661,2.273,.3478;-4.6386,3.2441,-.5858;-5.0791,3.4117,.8431;-3.9633,4.0508,1.6923;-5.2031,1.9412,1.1395;-2.0826,3.3718,.6502;-2.5364,2.3366,2.019;-5.3773,2.8111,-1.2699;-4.0287,4.0332,-1.0385;-4.1924,4.0466,2.7664;-3.7411,5.0838,1.3926;-5.9879,1.4055,.5931;-5.0821,1.6066,2.1755; ABO_I-TS 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 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: "ABO_I-TS.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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 18 19 19 20 20 20 21 21 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 19 19 22 24 25 20 23 21 26 27 22 23 28 29 30 31 1.5878 1.0993 1.1012 1.5184 1.5672 1.534 1.5594 1.1023 1.1016 1.1011 1.1012 1.1008 1.5273 1.1042 1.1016 1.5296 1.3875 1.095 2.3263 1.541 1.5435 1.0988 1.0989 1.5056 1.5057 1.5046 1.096 1.0953 1.5409 1.5052 1.0983 1.0983 1.0961 1.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 15 15 17 19 19 19 22 22 24 16 16 16 18 18 20 19 19 19 21 21 26 20 20 22 18 18 18 21 21 28 19 19 19 21 21 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 19 17 19 19 22 24 25 24 25 25 18 20 23 20 23 23 21 26 27 26 27 27 22 23 23 21 28 29 28 29 29 21 30 31 30 31 31 111.8392 111.6587 96.5621 108.526 113.6484 114.2814 100.0489 111.5694 112.8854 98.0081 118.1035 114.5762 105.4415 111.3835 111.2913 111.8065 109.6597 107.3048 113.5072 114.3649 91.291 109.189 113.9133 113.7859 110.6681 114.1313 98.1916 107.369 116.3553 110.1763 103.6933 111.6633 106.1259 106.645 118.6221 107.0463 120.0073 106.2014 96.3335 92.5441 111.9131 111.8204 116.1356 116.0825 107.743 103.2887 117.8208 118.7752 110.7076 110.5514 95.8091 67.2806 115.6785 118.1789 116.0694 118.3796 113.6999 110.9502 95.8692 110.869 92.0731 115.243 115.2778 112.7293 112.7186 108.2162 67.2648 115.711 118.2905 115.9909 118.3966 113.6544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 22 24 24 24 25 25 25 19 19 19 24 24 24 25 25 25 16 16 16 18 18 18 23 23 23 16 16 16 18 18 18 20 20 20 19 19 26 26 27 27 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 19 15 17 19 15 17 19 11 17 19 11 17 19 18 20 23 18 20 23 18 20 23 16 20 23 16 20 23 16 20 23 21 28 29 21 28 29 21 28 29 21 26 27 21 26 27 21 26 27 21 30 31 21 30 31 21 30 31 22 23 22 23 22 23 18 28 29 18 28 29 19 30 31 19 30 31 -126.819 -5.3501 114.3487 111.3474 -127.1837 -7.4848 -8.0625 113.4063 -126.8948 45.3267 -68.5256 162.6594 48.8071 -72.0256 174.1221 -30.4788 -151.6726 89.4359 72.3588 -48.8349 -167.7264 -156.926 81.8802 -37.0113 171.5041 -62.306 54.635 57.8032 -176.0069 -59.0659 -65.6507 60.5392 177.4802 -179.3053 59.4562 -57.0517 -75.1182 163.6433 47.1354 50.8568 -70.3817 173.1104 -64.9291 52.8433 178.5566 -63.6711 52.5155 170.2878 -14.2657 125.0053 -127.6108 103.7216 -117.0075 -9.6235 -133.7999 5.471 112.855 87.752 -50.8411 -158.3264 -24.5811 -163.1742 89.3405 136.3573 -101.2686 13.5897 22.7114 145.0856 -100.0561 -101.0849 21.2893 136.1476 179.3699 52.3603 -52.5485 59.8225 -67.1871 -172.0959 -61.1676 171.8227 66.9139 0.058 116.4504 -116.3317 116.029 -127.5787 -0.3607 -115.791 0.6013 127.8193 169.4567 60.3506 -79.4265 -72.0321 178.8619 39.0847 42.5306 -66.5755 153.6474 -168.7495 -59.748 80.1475 72.1751 -178.8234 -38.9279 -42.5159 66.4857 -153.6189 72.4614 -42.5512 -178.9885 65.9989 -38.3738 -153.3864 -52.6731 -171.217 65.9068 52.5839 -65.96 171.1638 42.5563 -66.0469 153.5104 -72.5227 178.8741 38.4314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03255 0.00125 0.00420 0.00423 0.00556 0.00789 0.01142 0.01663 0.01746 0.01862 0.02245 0.02286 0.02393 0.02613 0.02804 0.02939 0.02952 0.03032 0.03558 0.03622 0.03836 0.03883 0.03962 0.03980 0.04028 0.04238 0.04260 0.04407 0.04458 0.04537 0.04918 0.04950 0.05042 0.05318 0.05413 0.05538 0.05580 0.05846 0.05992 0.06167 0.06313 0.06559 0.06885 0.07015 0.07288 0.07365 0.07867 0.08617 0.08833 0.09656 0.10092 0.10175 0.10787 0.15993 0.16090 0.16233 0.19836 0.20345 0.21126 0.22317 0.22637 0.23639 0.24467 0.24853 0.27223 0.28225 0.28787 0.30974 0.33198 0.33600 0.33778 0.33802 0.33954 0.33994 0.34119 0.34197 0.34409 0.34493 0.34600 0.34728 0.34787 0.34839 0.35202 0.35273 0.35662 0.35774 0.35790 R19 R17 A52 A46 A67 1 0.83133 -0.15677 -0.09904 -0.09832 -0.09831 D58 D105 D96 A36 D36 Angle between quadratic step and forces= 74.26 degrees. 1 2 0.00000685 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.00057 2.07743 2.08096 2.86929 2.96148 2.89886 2.94680 2.08311 2.08177 2.08071 2.08091 2.08019 2.88618 2.08671 2.08181 2.89047 2.62193 2.06918 4.39604 2.91207 2.91674 2.07652 2.07658 2.84523 2.84528 2.84335 2.07105 2.06976 2.91195 2.84447 2.07548 2.07555 2.07140 2.07003 1.95196 1.94881 1.68533 1.89414 1.98354 1.99459 1.74618 1.94725 1.97022 1.71056 2.06129 1.99973 1.84030 1.94401 1.94240 1.95139 1.91392 1.87282 1.98108 1.99604 1.59333 1.90571 1.98816 1.98594 1.93152 1.99197 1.71377 1.87394 2.03078 1.92294 1.80979 1.94889 1.85225 1.86131 2.07035 1.86831 2.09452 1.85356 1.68134 1.61520 1.95325 1.95163 2.02695 2.02602 1.88047 1.80273 2.05636 2.07302 1.93221 1.92949 1.67218 1.17427 2.01897 2.06261 2.02579 2.06611 1.98444 1.93645 1.67323 1.93503 1.60698 2.01137 2.01198 1.96750 1.96731 1.88873 1.17399 2.01954 2.06456 2.02442 2.06641 1.98364 -2.21341 -0.09338 1.99576 1.94338 -2.21977 -0.13064 -0.14072 1.97931 -2.21473 0.79110 -1.19600 2.83894 0.85184 -1.25708 3.03900 -0.53196 -2.64719 1.56095 1.26290 -0.85233 -2.92738 -2.73888 1.42908 -0.64597 2.99331 -1.08744 0.95356 1.00886 -3.07190 -1.03089 -1.14582 1.05661 3.09761 -3.12947 1.03771 -0.99574 -1.31106 2.85611 0.82267 0.88762 -1.22839 3.02135 -1.13323 0.92229 3.11640 -1.11127 0.91657 2.97208 -0.24898 2.18175 -2.22723 1.81028 -2.04217 -0.16796 -2.33525 0.09549 1.96969 1.53156 -0.88735 -2.76332 -0.42902 -2.84793 1.55929 2.37988 -1.76747 0.23719 0.39639 2.53222 -1.74631 -1.76426 0.37157 2.37622 3.13059 0.91386 -0.91715 1.04410 -1.17264 -3.00364 -1.06758 2.99887 1.16787 0.00101 2.03244 -2.03037 2.02509 -2.22667 -0.00630 -2.02093 0.01050 2.23087 2.95758 1.05332 -1.38625 -1.25720 3.12173 0.68216 0.74230 -1.16196 2.68165 -2.94524 -1.04280 1.39884 1.25969 -3.12106 -0.67942 -0.74204 1.16039 -2.68115 1.26469 -0.74266 -3.12394 1.15190 -0.66975 -2.67710 -0.91932 -2.98830 1.15029 0.91776 -1.15122 2.98737 0.74275 -1.15274 2.67926 -1.26576 3.12194 0.67076 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 3.00057 2.07743 2.08096 2.86929 2.96148 2.89886 2.94680 2.08311 2.08177 2.08071 2.08091 2.08019 2.88618 2.08671 2.08181 2.89047 2.62193 2.06918 4.39605 2.91207 2.91674 2.07652 2.07658 2.84523 2.84528 2.84335 2.07105 2.06976 2.91195 2.84447 2.07548 2.07555 2.07140 2.07003 1.95196 1.94881 1.68533 1.89414 1.98354 1.99459 1.74618 1.94725 1.97022 1.71056 2.06129 1.99973 1.84030 1.94401 1.94240 1.95139 1.91392 1.87282 1.98108 1.99604 1.59333 1.90571 1.98816 1.98594 1.93152 1.99197 1.71377 1.87394 2.03078 1.92294 1.80979 1.94889 1.85225 1.86131 2.07035 1.86831 2.09452 1.85356 1.68134 1.61520 1.95325 1.95163 2.02695 2.02602 1.88047 1.80273 2.05636 2.07302 1.93221 1.92949 1.67218 1.17427 2.01897 2.06261 2.02579 2.06611 1.98444 1.93645 1.67323 1.93503 1.60698 2.01137 2.01198 1.96750 1.96731 1.88873 1.17399 2.01954 2.06456 2.02442 2.06641 1.98364 -2.21341 -0.09337 1.99576 1.94338 -2.21977 -0.13063 -0.14072 1.97932 -2.21473 0.79110 -1.19600 2.83894 0.85185 -1.25709 3.03900 -0.53196 -2.64719 1.56095 1.26290 -0.85233 -2.92738 -2.73888 1.42908 -0.64597 2.99331 -1.08744 0.95356 1.00886 -3.07190 -1.03089 -1.14582 1.05661 3.09761 -3.12947 1.03771 -0.99574 -1.31106 2.85611 0.82267 0.88762 -1.22839 3.02135 -1.13322 0.92229 3.11640 -1.11127 0.91657 2.97208 -0.24898 2.18176 -2.22722 1.81028 -2.04216 -0.16796 -2.33525 0.09549 1.96969 1.53156 -0.88735 -2.76332 -0.42902 -2.84793 1.55929 2.37987 -1.76748 0.23718 0.39638 2.53221 -1.74632 -1.76427 0.37156 2.37622 3.13060 0.91386 -0.91714 1.04410 -1.17264 -3.00364 -1.06757 2.99887 1.16787 0.00101 2.03244 -2.03037 2.02509 -2.22667 -0.00630 -2.02094 0.01049 2.23087 2.95758 1.05332 -1.38626 -1.25720 3.12173 0.68216 0.74230 -1.16196 2.68165 -2.94524 -1.04280 1.39883 1.25969 -3.12106 -0.67942 -0.74204 1.16039 -2.68116 1.26469 -0.74266 -3.12394 1.15190 -0.66975 -2.67710 -0.91932 -2.98830 1.15029 0.91776 -1.15122 2.98737 0.74275 -1.15273 2.67926 -1.26576 3.12194 0.67076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000027 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.893247e-12 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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 18 19 19 20 20 20 21 21 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 19 19 22 24 25 20 23 21 26 27 22 23 28 29 30 31 1.5878 1.0993 1.1012 1.5184 1.5672 1.534 1.5594 1.1023 1.1016 1.1011 1.1012 1.1008 1.5273 1.1042 1.1016 1.5296 1.3875 1.095 2.3263 1.541 1.5435 1.0988 1.0989 1.5056 1.5057 1.5046 1.096 1.0953 1.5409 1.5052 1.0983 1.0983 1.0961 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 11 15 15 17 19 19 19 22 22 24 16 16 16 18 18 20 19 19 19 21 21 26 20 20 22 18 18 18 21 21 28 19 19 19 21 21 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 19 17 19 19 22 24 25 24 25 25 18 20 23 20 23 23 21 26 27 26 27 27 22 23 23 21 28 29 28 29 29 21 30 31 30 31 31 111.8392 111.6587 96.5621 108.526 113.6484 114.2814 100.0489 111.5694 112.8854 98.0081 118.1035 114.5762 105.4415 111.3835 111.2913 111.8065 109.6597 107.3048 113.5072 114.3649 91.291 109.189 113.9133 113.7859 110.6681 114.1313 98.1916 107.369 116.3553 110.1763 103.6933 111.6633 106.1259 106.645 118.6221 107.0463 120.0073 106.2014 96.3335 92.5441 111.9131 111.8204 116.1356 116.0825 107.743 103.2887 117.8208 118.7752 110.7076 110.5514 95.8091 67.2806 115.6785 118.1789 116.0694 118.3796 113.6999 110.9502 95.8692 110.869 92.0731 115.243 115.2778 112.7293 112.7186 108.2162 67.2648 115.711 118.2905 115.9909 118.3966 113.6544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 22 24 24 24 25 25 25 19 19 19 24 24 24 25 25 25 16 16 16 18 18 18 23 23 23 16 16 16 18 18 18 20 20 20 19 19 26 26 27 27 20 20 20 23 23 23 20 20 20 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 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66.9139 0.058 116.4504 -116.3317 116.029 -127.5787 -0.3607 -115.791 0.6013 127.8193 169.4567 60.3506 -79.4265 -72.0321 178.8619 39.0847 42.5306 -66.5755 153.6474 -168.7495 -59.748 80.1475 72.1751 -178.8234 -38.9279 -42.5159 66.4857 -153.6189 72.4614 -42.5512 -178.9885 65.9989 -38.3738 -153.3864 -52.6731 -171.217 65.9068 52.5839 -65.96 171.1638 42.5563 -66.0469 153.5104 -72.5227 178.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 285 A 272 A 272 451 285 48 48 807.2034577263 31 31 31 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 -0.0253001532 0.000000 2.510429 0.000000 1.587833 1.567150 0.000000 1.099330 3.316368 2.242418 0.000000 1.101194 3.204728 2.241542 1.786180 0.000000 2.238378 2.225349 1.101627 2.400355 3.018132 0.000000 2.236788 2.197581 1.101067 2.949692 2.397802 1.774129 0.000000 2.394993 1.534010 2.376572 3.384557 2.780628 3.329144 2.861637 0.000000 3.406167 2.216593 3.395675 4.320609 3.795991 4.260685 3.893700 1.101168 0.000000 2.610456 2.226699 2.657668 3.699893 2.546123 3.741792 2.733288 1.100788 1.794754 0.000000 3.109688 1.559379 2.585425 3.564501 4.068358 2.774384 3.524364 2.334813 2.557465 3.367935 0.000000 4.059364 2.206021 3.546782 4.591955 4.934475 3.812962 4.370893 2.691961 2.447705 3.732893 1.104240 0.000000 3.608239 2.247204 2.886587 3.813920 4.646411 2.634676 3.832413 3.345582 3.650345 4.311963 1.101644 1.777431 0.000000 3.476127 1.102332 2.239358 4.296611 4.029893 2.751068 2.454388 2.271883 2.714415 2.697960 2.253139 2.561493 2.726002 0.000000 1.518364 2.188926 2.318982 2.202964 2.212054 3.039003 3.139509 1.527298 2.215552 2.213713 2.341034 3.035302 3.171951 3.256066 0.000000 2.405383 2.334728 2.748586 2.659851 3.378248 3.046688 3.790469 2.331276 2.676702 3.315359 1.529571 2.249124 2.171539 3.362924 1.387467 0.000000 2.725510 3.192118 3.222443 2.514427 3.747103 3.209447 4.308126 3.358755 3.765087 4.265909 2.267845 3.039751 2.437010 4.205141 2.154896 1.094965 0.000000 4.485304 4.792812 5.399887 4.773144 4.939906 5.977581 6.233928 3.790039 3.420227 4.454535 4.165558 4.139657 4.988890 5.694163 3.122208 3.071526 3.450853 0.000000 4.425506 4.176337 4.975103 4.664003 5.165342 5.360494 5.933326 3.622541 3.224556 4.563900 3.136454 2.980862 3.810256 5.015566 3.022879 2.326286 2.678161 1.541000 0.000000 5.490596 5.374642 6.055772 5.476005 6.308817 6.230191 7.091335 5.039098 4.697091 6.011429 4.094480 3.940674 4.447550 6.205382 4.257671 3.308753 3.190302 2.506478 1.505631 0.000000 6.073517 5.695185 6.616553 6.289902 6.757046 6.990181 7.555584 5.083889 4.454989 5.967749 4.591760 4.159320 5.181743 6.417502 4.646672 3.976743 4.219611 2.220108 1.667619 1.504634 0.000000 6.012604 6.072371 6.840464 6.267617 6.479657 7.374423 7.690216 5.115196 4.524383 5.792479 5.271165 4.995050 6.027127 6.876570 4.614669 4.368356 4.665441 1.543473 2.228934 2.509271 1.540939 0.000000 5.466758 4.558957 5.710388 5.877297 6.182275 6.136737 6.587314 4.057371 3.304766 4.989654 3.517758 2.870616 4.211223 5.135434 3.994015 3.324264 3.880489 2.504138 1.505659 2.234464 1.505230 2.508536 0.000000 4.216957 5.084445 5.375989 4.303860 4.614442 5.892072 6.217122 4.129483 4.033594 4.711354 4.522347 4.738174 5.247371 6.089306 3.108153 3.166035 3.276291 1.098849 2.201375 2.842023 3.002964 2.254769 3.467394 0.000000 4.195670 4.407159 5.068774 4.708545 4.480825 5.814805 5.762206 3.158440 2.725833 3.646298 4.118133 4.080135 5.088951 5.238802 2.819787 3.179599 3.822762 1.098877 2.200240 3.468137 3.000708 2.254165 2.835658 1.775096 0.000000 5.870634 5.468723 6.199484 5.811743 6.797604 6.217207 7.263838 5.424888 5.105000 6.472836 4.016964 3.797180 4.130535 6.203011 4.726715 3.549599 3.338125 3.504004 2.213161 1.095951 2.216839 3.508642 2.567564 3.854356 4.371839 0.000000 5.671688 6.001523 6.451216 5.485301 6.435524 6.585121 7.493797 5.609568 5.400243 6.513391 4.798217 4.830253 5.096629 6.924605 4.590999 3.754870 3.391802 2.728137 2.241432 1.095272 2.242800 2.731663 3.240271 2.660174 3.801828 1.834583 0.000000 6.596617 6.475057 7.363295 6.988766 6.962134 8.000250 8.123723 5.389613 4.648310 5.952661 5.820063 5.415937 6.667672 7.177267 5.158662 5.072480 5.529993 2.243750 3.007779 3.475715 2.211008 1.098294 2.846239 3.063466 2.495018 4.384326 3.808502 0.000000 6.610974 6.954635 7.578761 6.722793 7.050395 8.056581 8.453724 6.012182 5.519872 6.661005 6.112442 5.927273 6.788318 7.820792 5.322641 5.063462 5.165762 2.244196 3.007126 2.846785 2.210907 1.098334 3.475243 2.496527 3.064415 3.864087 2.664017 1.779542 0.000000 5.847990 4.601400 5.836434 6.221904 6.672302 6.117542 6.733555 4.449759 3.747249 5.456792 3.377294 2.560625 3.855189 5.039018 4.472692 3.566538 4.052323 3.502603 2.213713 2.567261 2.216604 3.507776 1.096137 4.372697 3.848785 2.412344 3.661343 3.862980 4.383743 0.000000 5.630644 4.576021 5.836878 6.212814 6.204659 6.421194 6.583191 3.853301 2.901887 4.637304 3.854284 3.124260 4.708906 5.036005 4.128167 3.782019 4.539664 2.725842 2.242832 3.240844 2.243643 2.731148 1.095411 3.799894 2.652956 3.661833 4.162717 2.663543 3.808177 1.834378 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31/rA:31nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6212,1.3125,-.6629;2.5028,-.8392,.6249;3.4439,.0029,-.3031;2.567,1.4761,-1.7486;3.0586,2.2085,-.1954;3.7294,-.5538,-1.2098;4.3719,.2492,.2358;1.7179,.2895,1.3053;.8726,-.0681,1.9137;2.3353,.9719,1.9095;1.3238,-1.4714,-.1762;.6639,-2.0506,.4934;1.641,-2.1448,-.9884;3.054,-1.5475,1.265;1.3067,.866,-.0479;.7394,-.1828,-.7573;.6149,-.106,-1.8424;-1.7757,1.2828,.2226;-1.5279,-.167,-.2371;-2.4999,-.5559,-1.3192;-3.1484,-.4519,.0345;-3.276,1.0198,.4728;-2.0431,-1.142,.7881;-1.5366,2.0096,-.566;-1.1761,1.539,1.1071;-2.3831,-1.5689,-1.7208;-2.7556,.1916,-2.0778;-3.6024,1.1252,1.5161;-3.9648,1.5933,-.162;-1.8915,-2.2021,.5545;-1.9063,-.9016,1.848; 1.9254437 0.4820960 0.4585791 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= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.464280429685 -505.464280430 1 0.2394 4.993090392033e+02 -2.781634453796e+03 9.696829765897e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055648 LenY= 3220973982 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. 0.2394 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9323 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643333. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.23D+02 7.24D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.02D+01 1.38D+00. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.45D+00 2.82D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 3.32D-02 4.10D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 5.05D-04 2.21D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 5.18D-06 2.29D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.40D-08 1.80D-05. 47 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 3.33D-10 1.49D-06. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 2.41D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.94D-14 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 705 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.523 12.940 124.250 1.890 1.746 116.735 201.106 19.763 148.846 -0.149 3.076 141.246 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 C C C H H H H C H H C H H H C C H C C C C C C H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.02419 0.01846 0.02826 0.00030 -0.00019 -0.00023 0.00082 -0.00214 0.00113 0.00056 0.03754 -0.00635 -0.00151 -0.00019 0.19099 -0.11289 0.00411 -0.01719 -0.00155 0.00128 -0.06629 0.00637 0.00086 0.00015 0.00024 -0.00063 0.00012 -0.00029 -0.00027 -0.00092 0.00010 -13.59926 10.37498 15.88302 0.67069 -0.42659 -0.51770 1.83129 -1.20403 2.51695 1.25638 21.10294 -14.18361 -3.37611 -0.41879 107.35439 -63.45468 9.18034 -9.66278 -0.87226 0.71995 -37.25864 3.57860 0.48559 0.34212 0.54069 -1.40581 0.27477 -0.65655 -0.61374 -2.05459 0.21991 -4.85255 3.70205 5.66746 0.23932 -0.15222 -0.18473 0.65345 -0.42963 0.89811 0.44831 7.53005 -5.06107 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -505.4642804 0.239439 0. 0.016939 1.165E-9 8.107E-7 0.2748008 0.286125 -505.1781554 -505.1772112 -505.2274381 -2.5658115,0.260272,2.3055396,1.9482507,0.1560514,-0.6168045 C01 [X(C13H18)] -0.0416319 -0.0878915 -0.1149517 0.5923696 -0.3350267 -0.0161649 0.0855532 -0.0272628 -0.0279815 0.0234217 0.0404413 0.1527339 0.0604018 0.0481887 -0.0419789 0.0855409 0.2656306 -0.0520052 -0.0741416 -0.0618655 -0.0215607 -0.0927605 0.0843207 0.0328598 0.0960027 -0.0217207 -0.014494 0.0608554 -0.0307432 0.0941628 0.0097722 -0.0090514 0.0074814 -0.0457716 0.0123471 0.0644756 0.1041501 0.0562229 -0.0880347 -0.1768345 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