Gaussian 16 GINC-N6465 ZW519 ABO_F-TS ES64L-G16RevA.03 5-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 33 33 49 49 282 (5D, 7F) def2SVP 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] 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;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8573,-.7861,.0435;-4.9505,-2.0742,-.0433;-3.4561,-2.0424,-.7141;-2.1791,-.1564,-.4935;-2.3653,-1.0447,.9579;-3.591,-1.9279,-1.7693;-2.8172,-2.8845,-.5476;-4.719,-1.3832,1.2848;-5.577,-1.1245,1.8694;-4.0417,-1.8283,1.9834;-5.899,-.8732,-.6169;-6.7462,-.8584,.0366;-6.2524,-.9297,-1.6253;-5.404,-3.0419,-.095;-4.186,-.3909,.3409;-4.9706,.3735,-.371;-4.412,.7016,-1.2226;-6.0998,3.8455,1.9001;-5.4562,2.5083,2.144;-6.0155,2.2466,.487;-7.5166,1.8884,.5585;-8.2542,3.21,.9466;-7.59,3.8463,2.2265;-5.7465,4.8317,2.1178;-5.7265,1.9241,2.9987;-4.3864,2.5255,2.1516;-5.822,2.6462,-.4865;-7.6698,1.1467,1.3143;-7.8755,1.5111,-.3762;-9.2956,3.0309,1.1147;-8.135,3.8973,.1352;-7.7679,3.2759,3.1141;-7.9745,4.8342,2.3718; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9750346.1.pod_smp.q/Gau-152224.inp" -scrdir="/work/9750346.1.pod_smp.q/" nproc=12 mem=24GB chk=ABO_F-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_F-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 32 33 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 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 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 20 27 19 23 24 20 25 26 21 27 22 28 29 23 30 31 32 33 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 2.4296 1.5039 1.5255 1.07 1.7683 1.07 1.07 1.5449 1.07 1.5624 1.07 1.07 1.5761 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 11 15 15 15 17 17 19 19 23 18 18 18 20 20 25 16 16 19 19 21 20 20 20 22 22 28 21 21 21 23 23 30 18 18 18 22 22 32 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 16 16 16 18 18 18 19 19 19 19 19 19 20 20 20 20 20 21 21 21 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 20 27 17 20 27 20 27 23 24 24 20 25 26 25 26 26 19 21 21 27 27 22 28 29 28 29 29 23 30 31 30 31 31 22 32 33 32 33 33 117.7818 112.9986 88.1175 106.2381 122.3628 108.6079 102.1659 111.8078 112.6058 93.5082 121.306 113.6806 99.4544 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 121.7935 107.4289 122.9385 141.6037 106.4502 81.8562 112.5744 130.1771 106.1755 81.0412 120.4552 114.5057 125.9972 108.9789 104.8193 108.9659 105.5878 107.3535 137.7442 107.7159 105.9113 109.4244 111.5461 110.0778 110.909 108.9369 110.1352 110.9163 107.6 110.4924 108.0265 109.5789 103.7508 109.8491 112.3703 112.8515 109.3674 108.6516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 23 23 23 24 24 24 19 19 19 24 24 24 18 18 18 25 25 25 26 26 26 16 16 16 19 19 19 27 27 27 20 20 20 28 28 28 29 29 29 21 21 21 30 30 30 31 31 31 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 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 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 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 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 20 27 15 17 20 27 15 17 20 27 11 17 20 27 11 17 20 27 19 21 19 21 19 21 20 25 26 20 25 26 22 32 33 22 32 33 16 21 27 16 21 27 16 21 27 22 28 29 22 28 29 22 28 29 23 30 31 23 30 31 23 30 31 18 32 33 18 32 33 18 32 33 -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 -165.8656 99.8545 -151.4917 -26.4411 -55.2913 -138.3957 -29.7418 95.3087 66.4585 113.3964 -2.6781 -126.5302 -101.7161 -41.5439 -157.6184 78.5295 103.3437 111.2838 -3.7596 5.0366 -110.0068 -119.2563 125.7003 86.9447 -39.7496 -166.1994 -134.8188 98.4869 -27.9629 -81.1385 39.7517 160.8331 130.8589 -108.2509 12.8305 165.6156 -80.4882 64.4032 -73.0717 40.8245 -174.2842 52.6718 166.568 -48.5406 -172.2957 69.0814 -51.5292 71.5568 -47.0661 -167.6767 -84.4897 156.8873 36.2767 -51.6796 -174.3159 65.8427 66.5095 -56.1268 -175.9681 -172.8584 64.5053 -55.3361 49.1411 -69.7053 169.2301 172.0264 53.18 -67.8846 -68.1168 173.0368 51.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 295 A 282 A 465 295 805.7200682655 33 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 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11281 0.00249 0.00359 0.00408 0.00591 0.00740 0.00875 0.01157 0.01375 0.01690 0.01863 0.02031 0.02198 0.02329 0.02436 0.02600 0.02949 0.03181 0.03514 0.03758 0.03947 0.03960 0.04010 0.04099 0.04140 0.04311 0.04388 0.04462 0.04579 0.04879 0.05108 0.05221 0.05282 0.05530 0.05579 0.05861 0.05940 0.06063 0.06315 0.06654 0.06716 0.06903 0.07117 0.07227 0.07384 0.07871 0.08026 0.08590 0.08814 0.09496 0.09966 0.10021 0.10783 0.11437 0.11753 0.12780 0.15501 0.17113 0.20008 0.20311 0.21115 0.21310 0.22272 0.23739 0.24965 0.26481 0.26700 0.26938 0.28220 0.30855 0.31341 0.31863 0.32819 0.33070 0.33260 0.33386 0.33607 0.33669 0.33817 0.33848 0.33912 0.33992 0.34015 0.34133 0.34288 0.34365 0.34468 0.34581 0.34812 0.34959 0.35136 0.35960 0.36458 R19 A46 R20 D99 D95 1 0.52277 -0.27906 0.21526 0.19890 0.19206 D81 D91 D100 D101 D76 1 2 0.00000840 0.00000000 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 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2.88737 2.08864 2.08140 2.90895 2.69187 2.07122 3.97590 4.48889 2.76584 2.83875 2.06423 2.83206 2.08044 2.07186 2.87170 2.06492 2.89348 2.08739 2.07822 2.90661 2.08426 2.08359 2.08880 2.07865 1.95704 1.94242 1.70933 1.88932 1.97933 1.98325 1.75601 1.93122 1.97438 1.72486 2.05335 1.99669 1.82752 1.95099 1.94250 1.95134 1.92061 1.87200 1.97842 1.98819 1.59760 1.89994 2.00665 1.98120 1.92784 1.98493 1.74154 1.86951 2.00585 1.93605 1.79814 1.93269 1.85934 1.82950 2.00918 1.93666 1.60105 2.02505 2.01598 2.47681 1.65142 1.49400 2.10340 2.08123 2.09829 1.38934 2.05798 2.03817 1.96290 2.00421 1.94843 1.75778 1.78381 2.05431 2.06332 2.07186 1.93174 1.88263 1.92397 1.92112 1.93946 1.86286 1.84447 1.96266 1.90958 1.97285 1.89931 1.87402 1.86217 1.92601 1.94385 1.91202 1.94933 1.87103 -2.21581 -0.09998 1.99290 1.94817 -2.21918 -0.12630 -0.13326 1.98257 -2.20773 0.77844 -1.20374 2.84400 0.86182 -1.27171 3.02929 -0.53565 -2.65125 1.55356 1.27490 -0.84071 -2.91909 -2.74167 1.42591 -0.65247 3.01976 -1.07802 0.95786 1.04594 -3.05185 -1.01596 -1.11122 1.07418 3.11007 3.13245 1.02986 -1.03217 -1.31931 2.86129 0.79926 0.87774 -1.22485 2.99631 -1.11124 0.92379 3.13444 -1.11372 0.93072 2.96575 -0.22077 2.02562 -2.40833 -2.75741 1.84071 -2.19608 -0.34685 -0.69592 -2.31876 -0.07237 1.77686 1.42779 1.49303 -0.74379 -2.65331 -2.82050 -0.45007 -2.68690 1.68677 1.51958 -2.91175 1.24792 1.29275 -0.83077 -0.83230 -2.95581 1.43870 -0.48164 -2.87775 -1.72800 2.63485 0.23874 -1.33832 0.73755 2.81347 1.82862 -2.37869 -0.30277 3.04797 -1.31499 1.36992 -1.20974 0.71048 -2.88779 1.04392 2.96414 -0.63413 3.13040 1.02778 -1.00000 1.22501 -0.87762 -2.90540 -1.45763 2.72293 0.69515 -0.70336 -2.86345 1.33894 1.37617 -0.78392 -2.86471 -2.84716 1.27593 -0.80486 0.69637 -1.38860 2.82430 2.85002 0.76506 -1.30522 -1.35286 2.84537 0.77508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000034 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.978043e-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 R35 R36 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 20 27 19 23 24 20 25 26 21 27 22 28 29 23 30 31 32 33 1.5817 1.0995 1.1013 1.5184 1.5597 1.5377 1.5535 1.1019 1.1015 1.1008 1.0985 1.1009 1.5279 1.1053 1.1014 1.5394 1.4245 1.096 2.104 2.3754 1.4636 1.5022 1.0923 1.4987 1.1009 1.0964 1.5196 1.0927 1.5312 1.1046 1.0997 1.5381 1.1029 1.1026 1.1053 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 11 15 15 15 17 17 19 19 23 18 18 18 20 20 25 16 16 19 19 21 20 20 20 22 22 28 21 21 21 23 23 30 18 18 18 22 22 32 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 16 16 16 18 18 18 19 19 19 19 19 19 20 20 20 20 20 21 21 21 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 20 27 17 20 27 20 27 23 24 24 20 25 26 25 26 26 19 21 21 27 27 22 28 29 28 29 29 23 30 31 30 31 31 22 32 33 32 33 33 112.1302 111.2925 97.9373 108.2498 113.4075 113.632 100.6119 110.6509 113.1237 98.827 117.6481 114.402 104.7091 111.7836 111.2973 111.8034 110.0431 107.2575 113.355 113.9151 91.5357 108.8586 114.9724 113.5147 110.4573 113.7282 99.7827 107.1152 114.9269 110.9275 103.0261 110.7349 106.5323 104.8227 115.1178 110.962 91.7332 116.0266 115.5071 141.9109 94.6194 85.6005 120.5158 119.2456 120.2229 79.6032 117.9134 116.7787 112.466 114.8327 111.6371 100.7135 102.2051 117.7031 118.2197 118.709 110.6804 107.8667 110.2356 110.0723 111.123 106.7338 105.6805 112.4523 109.4111 113.036 108.8227 107.3734 106.6943 110.3522 111.3743 109.5504 111.6882 107.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 23 23 23 24 24 24 19 19 19 24 24 24 18 18 18 25 25 25 26 26 26 16 16 16 19 19 19 27 27 27 20 20 20 28 28 28 29 29 29 21 21 21 30 30 30 31 31 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 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 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 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 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 20 27 15 17 20 27 15 17 20 27 11 17 20 27 11 17 20 27 19 21 19 21 19 21 20 25 26 20 25 26 22 32 33 22 32 33 16 21 27 16 21 27 16 21 27 22 28 29 22 28 29 22 28 29 23 30 31 23 30 31 23 30 31 18 32 33 18 32 33 18 32 -126.9568 -5.7285 114.1848 111.6219 -127.1498 -7.2366 -7.6352 113.5931 -126.4936 44.6014 -68.9693 162.9492 49.3785 -72.8638 173.5655 -30.6902 -151.9054 89.0122 73.0462 -48.1689 -167.2514 -157.0863 81.6985 -37.384 173.0196 -61.7662 54.8813 59.9278 -174.858 -58.2104 -63.668 61.5462 178.1937 179.4763 59.0069 -59.1387 -75.5909 163.9397 45.7941 50.291 -70.1785 171.6759 -63.6692 52.9294 179.5901 -63.8113 53.3262 169.9248 -12.6492 116.0594 -137.9872 -157.9876 105.4649 -125.8264 -19.8731 -39.8734 -132.8552 -4.1465 101.8068 81.8064 85.5444 -42.6162 -152.024 -161.6037 -25.7873 -153.9479 96.6444 87.0646 -166.8302 71.5013 74.0698 -47.5986 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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 = 0.0 1 Grimme-D2 -0.0261218245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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0.000000 C13H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6507,-1.1589,.9059;-2.6683,.936,-.4351;-3.5407,-.3095,-.0882;-2.5404,-2.2017,.5752;-3.0774,-1.1624,1.9212;-3.8098,-.8841,-.9886;-4.4802,.009,.3889;-1.868,1.0931,.8685;-1.0821,1.8582,.8075;-2.4914,1.2932,1.7535;-1.5031,.5417,-1.384;-.8927,1.4282,-1.6352;-1.837,.098,-2.3352;-3.2622,1.7985,-.7776;-1.3716,-.3496,.786;-.7948,-.5065,-.507;-.7906,-1.5252,-.9113;3.0328,-1.0052,-.3845;1.7436,-1.5639,.0252;1.2946,-.2783,-.6007;1.5133,1.0041,.1847;3.0035,1.3493,.2522;3.7305,.012,.473;3.4953,-1.3535,-1.3108;1.5199,-1.608,1.1023;1.4104,-2.47,-.4943;1.245,-.2242,-1.691;1.1133,.8504,1.2027;.9358,1.8267,-.2617;3.2279,2.0964,1.0319;3.3254,1.774,-.7131;3.6644,-.2734,1.5388;4.7989,.0836,.2211; 1.9163099 0.4446389 0.4174924 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= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 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= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 1 0.2904 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9968 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087113. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.72D+02 1.05D+01. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.60D+01 8.45D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 9.52D-01 1.42D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.68D-02 1.61D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.75D-04 1.32D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.82D-06 1.12D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.69D-08 8.50D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 51 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-10 6.97D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 9.01D-13 6.47D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 7.77D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 751 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.113 -11.619 129.692 -4.698 -1.242 113.229 222.607 -12.683 149.630 -6.011 -4.500 139.765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 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 1 1 -0.01518 0.03373 0.04490 0.00044 0.00288 -0.00036 0.00135 -0.00551 0.00091 0.00009 0.03290 -0.00037 -0.00012 0.00430 0.06472 -0.10269 0.00005 -0.18908 -0.01142 0.08238 -0.01217 0.00538 0.01611 0.00121 -0.00445 0.00064 -0.00784 0.00179 0.00052 0.00021 -0.00001 -0.00473 -0.00043 -8.53171 18.96135 25.23990 0.98872 6.44196 -0.80506 3.02773 -3.09819 2.03313 0.21206 18.49192 -0.82495 -0.26627 9.61918 36.37936 -57.71942 0.12011 -106.28186 -6.41819 46.30412 -6.83864 3.02430 9.05495 2.71442 -9.95569 1.42348 -17.52007 3.99574 1.16126 0.46525 -0.01851 -10.57105 -0.95319 -3.04433 6.76588 9.00622 0.35280 2.29865 -0.28726 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-0.522 1.264 -0.694 -0.488 1.182 3 C 13 0.715 0.1531 -0.6822 -0.4975 0.797 -0.3425 0.4912 0.5843 0.646 -0.0021 -0.0014 0.0036 -1.131 -0.766 1.897 -0.404 -0.273 0.677 -0.377 -0.256 0.633 4 H 1 0.2646 -0.1698 0.9493 0.6883 -0.6562 -0.3092 0.6755 0.7352 -0.0568 -0.0027 -0.0021 0.0048 -1.453 -1.129 2.581 -0.518 -0.403 0.921 -0.485 -0.377 0.861 5 H 1 0.1493 0.8247 0.5456 0.7957 0.2273 -0.5614 0.5869 -0.518 0.6223 -0.0026 -0.0019 0.0045 -1.375 -1.035 2.411 -0.491 -0.369 0.86 -0.459 -0.345 0.804 6 H 1 0.1127 0.3694 0.9224 -0.1259 0.9262 -0.3555 0.9856 0.076 -0.1508 -0.0025 -0.0011 0.0036 -1.338 -0.597 1.936 -0.478 -0.213 0.691 -0.446 -0.199 0.646 7 H 1 0.7698 0.6366 -0.046 -0.6354 0.7576 -0.1494 -0.0603 0.1442 0.9877 -0.0065 9.0E-4 0.0056 -0.874 0.127 0.747 -0.312 0.045 0.266 -0.291 0.042 0.249 8 C 13 0.952 -0.0513 -0.3018 -0.0454 0.9513 -0.3049 0.3028 0.304 0.9033 -0.0026 -0.0017 0.0042 -1.365 -0.881 2.247 -0.487 -0.315 0.802 -0.455 -0.294 0.749 9 H 1 0.5923 0.7268 0.3477 0.7512 -0.6542 0.0879 -0.2914 -0.2092 0.9335 -0.0025 -0.0017 0.0043 -1.354 -0.921 2.275 -0.483 -0.329 0.812 -0.452 -0.307 0.759 10 H 1 0.8474 -0.3055 0.4343 -0.4434 0.0431 0.8953 0.2922 0.9512 0.0989 -0.0145 -0.0091 0.0236 -1.948 -1.216 3.163 -0.695 -0.434 1.129 -0.65 -0.406 1.055 11 C 13 -0.3989 0.142 0.906 -0.5297 0.7708 -0.354 0.7486 0.621 0.2322 -0.0024 5.0E-4 0.0019 -1.283 0.246 1.037 -0.458 0.088 0.37 -0.428 0.082 0.346 12 H 1 0.7945 -0.3663 -0.4843 0.6062 0.4319 0.6678 0.0355 0.8242 -0.5652 -0.0024 -4.0E-4 0.0028 -1.271 -0.207 1.478 -0.453 -0.074 0.527 -0.424 -0.069 0.493 13 H 1 0.2626 0.6978 -0.6664 0.8179 0.2053 0.5374 -0.5119 0.6862 0.5169 -0.0014 -5.0E-4 0.0019 -0.737 -0.27 1.006 -0.263 -0.096 0.359 -0.246 -0.09 0.336 14 H 1 0.7957 0.5256 -0.3009 0.1623 0.2935 0.9421 -0.5835 0.7985 -0.1482 -0.1725 -0.1591 0.3316 -23.15 -21.354 44.504 -8.26 -7.62 15.88 -7.722 -7.123 14.845 15 C 13 0.9485 -0.224 0.224 -0.0147 0.675 0.7377 0.3164 0.703 -0.6369 -0.1506 0.0673 0.0833 -20.215 9.037 11.179 -7.213 3.224 3.989 -6.743 3.014 3.729 16 C 13 0.486 0.2536 0.8363 0.6998 -0.6861 -0.1987 0.5235 0.6818 -0.5109 -0.0103 3.0E-4 0.01 -5.493 0.168 5.325 -1.96 0.06 1.9 -1.832 0.056 1.776 17 H 1 0.3364 -0.508 0.7929 0.3337 0.8517 0.4041 0.8806 -0.1286 -0.4561 -0.4804 0.2334 0.247 -64.47 31.321 33.149 -23.004 11.176 11.828 -21.505 10.448 11.057 18 C 13 -0.2054 0.8371 -0.507 -0.1533 0.4842 0.8614 0.9666 0.2547 0.0289 -0.0374 0.016 0.0214 -5.019 2.143 2.876 -1.791 0.765 1.026 -1.674 0.715 0.959 19 C 13 0.0104 0.9552 -0.2957 0.1995 0.2878 0.9367 0.9798 -0.0687 -0.1876 -0.2193 -0.1982 0.4175 -29.429 -26.59 56.019 -10.501 -9.488 19.989 -9.816 -8.869 18.686 20 C 13 -0.485 0.8745 4.0E-4 -0.082 -0.0459 0.9956 0.8707 0.4828 0.094 -0.0056 7.0E-4 0.0049 -0.747 0.091 0.656 -0.267 0.032 0.234 -0.249 0.03 0.219 21 C 13 -0.2397 0.9647 -0.1092 -0.0471 0.1008 0.9938 0.9697 0.2433 0.0213 -0.0377 0.0033 0.0345 -5.064 0.441 4.623 -1.807 0.157 1.65 -1.689 0.147 1.542 22 C 13 0.525 0.1695 0.8341 0.1284 0.953 -0.2744 0.8414 -0.2511 -0.4786 -0.0063 0.0011 0.0052 -0.84 0.145 0.695 -0.3 0.052 0.248 -0.28 0.048 0.232 23 C 13 -0.6089 0.693 0.386 0.1893 -0.3457 0.9191 0.7703 0.6327 0.0793 -0.0335 0.0014 0.032 -17.854 0.757 17.097 -6.371 0.27 6.101 -5.955 0.252 5.703 24 H 1 -0.5511 0.1804 0.8147 0.5118 0.8442 0.1593 0.6591 -0.5048 0.5575 -0.0077 0.0015 0.0062 -4.084 0.781 3.303 -1.457 0.279 1.179 -1.362 0.26 1.102 25 H 1 0.8543 0.5131 -0.083 -0.0036 0.1654 0.9862 -0.5197 0.8423 -0.1431 -0.0075 0.0011 0.0064 -3.99 0.596 3.394 -1.424 0.213 1.211 -1.331 0.199 1.132 26 H 1 -0.0828 0.9948 0.0591 0.9837 0.0721 0.1645 -0.1593 -0.0717 0.9846 -0.0244 -0.0065 0.0309 -13.003 -3.494 16.497 -4.64 -1.247 5.887 -4.337 -1.165 5.503 27 H 1 0.7416 -0.6703 0.0275 -0.5191 -0.5473 0.6565 0.425 0.5012 0.7538 -0.004 -0.0015 0.0055 -2.121 -0.799 2.92 -0.757 -0.285 1.042 -0.708 -0.266 0.974 28 H 1 0.8068 -0.3337 0.4876 -0.4958 0.0667 0.8659 0.3214 0.9403 0.1117 -0.0035 -0.0012 0.0047 -1.86 -0.632 2.492 -0.664 -0.226 0.889 -0.62 -0.211 0.831 29 H 1 -0.0421 0.9912 0.1252 0.0654 -0.1223 0.9903 0.997 0.0499 -0.0597 -0.0029 5.0E-4 0.0024 -1.527 0.246 1.281 -0.545 0.088 0.457 -0.509 0.082 0.427 30 H 1 -0.0564 0.9212 -0.3851 0.2821 0.3847 0.8789 0.9577 -0.0591 -0.2816 -0.0077 5.0E-4 0.0072 -4.128 0.292 3.836 -1.473 0.104 1.369 -1.377 0.097 1.28 31 H 1 0.2552 0.5637 0.7856 0.6947 0.4582 -0.5545 -0.6725 0.6872 -0.2746 -0.0066 0.0021 0.0045 -3.52 1.118 2.402 -1.256 0.399 0.857 -1.174 0.373 0.801 32 H 1 -1.06518407e+00 2.21484290e-02 2.05589742e-01 2.59113013e+02 -1.16185938e+01 1.29692416e+02 -4.69775564e+00 -1.24194339e+00 1.13228743e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1 1 0.021047696 -0.023249242 -0.020024967 -0.011470744 -0.005112475 -0.028090530 -0.020375039 0.012487399 0.027870154 0.003560463 0.013893738 -0.018833386 0.016151074 -0.013746237 0.012296173 0.003220121 0.009510291 -0.020486686 0.002145880 -0.024674913 0.006295253 -0.011780641 -0.016261548 -0.010386408 -0.021628374 0.007969909 0.000863700 0.019922403 -0.009088467 0.005052878 0.012013267 -0.009732997 0.004885589 -0.022761571 -0.000200160 0.008580813 -0.002118682 -0.005937647 -0.021265786 -0.009083762 -0.024235898 0.001162911 0.067213106 0.079986248 0.105264808 -0.042280334 -0.015915046 -0.033631920 -0.002137085 0.017740596 -0.019838386 -0.031486630 -0.041636747 0.013038180 0.003507006 0.045440533 -0.095884980 -0.030064182 -0.002210889 0.099583336 0.024987102 0.045756416 0.015267682 0.012556303 -0.020479154 0.031107506 0.014717288 -0.021715695 -0.054899149 0.031404001 0.011321602 -0.008238955 -0.024283456 -0.023646342 0.004731218 0.022283378 0.003582746 -0.004242010 0.030271736 0.017673025 -0.002235348 -0.005944733 -0.016924283 0.015204938 -0.006617925 -0.006671755 -0.019651581 -0.026105693 -0.003599370 0.000378853 0.000496860 0.015176195 -0.015267752 -0.010558739 -0.015226403 0.018456860 -0.006800093 0.019726569 0.002936991 0.105264808 0.027721400 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.3582 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087099. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.71D+02 1.05D+01. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.45D+01 8.34D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.89D-01 1.54D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.60D-02 1.66D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.56D-04 9.68D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.61D-06 9.38D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.58D-08 8.78D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 51 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-10 6.51D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 8.03D-13 5.53D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 6.22D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 751 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4490 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9947 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087092. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.50D+02 9.23D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.12D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.70D-01 1.60D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.40D-02 1.55D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.29D-04 9.57D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.30D-06 9.83D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.32D-08 9.70D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 9.34D-11 6.04D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.46D-13 5.18D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.99D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4916 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9940 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087085. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.31D+02 7.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.92D+01 7.86D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.16D-01 1.69D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.24D-02 1.49D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-04 7.60D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.06D-06 7.59D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.02D-08 7.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.00D-11 5.42D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.10D-13 4.47D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.95D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5224 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9933 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087078. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.25D+02 7.98D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.92D+01 7.78D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.31D-01 1.73D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-02 1.29D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.14D-04 8.35D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.12D-06 7.46D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.03D-08 6.37D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.61D-11 5.71D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.69D-13 4.37D-08. 2 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.23D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 747 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5393 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9919 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087064. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.70D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.16D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.28D-01 1.71D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.28D-02 1.49D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-04 7.99D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.12D-06 8.03D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.78D-09 6.72D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.36D-11 6.43D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.33D-13 4.80D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.84D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5437 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9933 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087078. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.25D+02 7.70D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.95D+01 8.11D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.23D-01 1.72D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.30D-02 1.36D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.22D-04 7.80D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.16D-06 7.99D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.96D-09 6.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 47 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.65D-11 5.25D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.87D-13 4.55D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.18D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 747 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5809 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9933 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087078. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.25D+02 7.67D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.99D+01 8.00D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.43D-01 1.69D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.34D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.34D-04 1.08D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.27D-06 8.76D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.82D-11 5.14D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.96D-13 4.92D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.43D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5904 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.25D+02 7.56D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.97D+01 8.31D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.46D-01 1.68D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.33D-02 1.43D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.28D-04 9.21D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.23D-06 8.15D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.04D-08 6.26D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 47 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.88D-11 5.21D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.97D-13 4.36D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.37D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 746 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5955 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.58D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.97D+01 8.22D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.56D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D-02 1.37D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.29D-04 9.28D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.23D-06 7.74D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.04D-08 6.33D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.87D-11 5.41D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.93D-13 4.05D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.35D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6028 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9933 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087078. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.25D+02 7.49D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.97D+01 8.34D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.49D-01 1.67D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.34D-02 1.43D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.27D-04 9.04D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.23D-06 8.60D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.03D-08 6.53D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 47 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.69D-11 5.75D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.82D-13 4.66D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.20D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 746 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5986 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.54D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.62D-01 1.71D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.36D-02 1.37D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.31D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.26D-06 7.79D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.06D-08 6.50D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.11D-11 5.28D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.15D-13 4.16D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.47D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5977 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9933 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087078. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.25D+02 7.58D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.22D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.57D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.36D-02 1.32D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.32D-04 9.72D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.27D-06 8.20D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.06D-08 6.44D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.00D-11 5.37D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.07D-13 4.43D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.44D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5972 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.59D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.21D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.57D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.36D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.78D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.26D-06 8.15D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.36D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.01D-11 5.11D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.06D-13 4.28D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.43D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5948 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.57D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.56D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.36D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.74D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-06 8.12D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.29D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.99D-11 5.13D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.04D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.41D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5941 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.57D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.55D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.72D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-06 8.12D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.00D-11 5.11D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.06D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.42D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5941 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.57D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.55D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.72D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-06 8.12D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.00D-11 5.10D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.06D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.42D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5942 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.57D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.55D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.73D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-06 8.12D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.00D-11 5.10D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.06D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.42D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5941 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.57D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.55D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.73D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-06 8.12D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.01D-11 5.10D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.07D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.43D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -506.605087170553 -506.655137545018 -0.050050374465 -506.712955547437 -0.057818002419 -506.720501707591 -0.007546160154 -506.721826076968 -0.001324369377 -506.722679970248 -0.000853893280 -506.722935514378 -0.000255544130 -506.723036447030 -0.000100932652 -506.723090954308 -0.000054507278 -506.723118403421 -0.000027449113 -506.723126347759 -0.000007944338 -506.723128460883 -0.000002113124 -506.723128766650 -0.000000305766 -506.723128843372 -0.000000076722 -506.723128865219 -0.000000021847 -506.723128870363 -0.000000005144 -506.723128871428 -0.000000001065 -506.723128871583 -0.000000000155 -506.723128871600 -0.000000000018 -506.723128871626 -0.000000000025 -506.723128872 20 0.5941 5.003964408288e+02 -2.821574673886e+03 9.886833417387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044431 LenY= 3220956965 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. 0.5941 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.57D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.55D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.73D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-06 8.12D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.01D-11 5.10D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.07D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.42D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.195 -7.131 123.757 -11.295 2.004 119.924 204.955 -8.058 142.052 -12.426 2.100 147.401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 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 1 1 0.02106 -0.02878 -0.04097 -0.00044 -0.00028 0.00033 -0.00105 0.00071 -0.00161 -0.00087 -0.05513 0.00687 0.00143 0.00027 -0.29507 0.18781 -0.00531 0.09976 0.00435 0.04147 0.01341 0.02235 -0.01932 -0.00634 0.00173 0.00049 0.00824 -0.00068 -0.00082 0.00018 -0.00028 0.00431 0.00181 11.83872 -16.17568 -23.02730 -0.98635 -0.61551 0.73585 -2.35344 0.40124 -3.59727 -1.93860 -30.98916 15.35237 3.19330 0.61204 -165.85862 105.56901 -11.86188 56.07386 2.44523 23.30786 7.53781 12.56017 -10.85945 -14.16249 3.87425 1.10245 18.42583 -1.52506 -1.82819 0.40228 -0.62124 9.63850 4.04418 4.22435 -5.77188 -8.21671 -0.35195 -0.21963 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0.855 1.293 -2.008 0.799 1.209 3 C 13 0.5468 0.763 0.3448 -0.6098 0.6451 -0.4605 -0.5737 0.0415 0.818 -0.0097 0.0025 0.0072 -5.2 1.334 3.866 -1.855 0.476 1.38 -1.735 0.445 1.29 4 H 1 0.8573 0.3712 -0.3568 -0.4993 0.7686 -0.3999 0.1258 0.521 0.8443 -0.0119 0.0041 0.0078 -6.357 2.204 4.153 -2.268 0.786 1.482 -2.121 0.735 1.385 5 H 1 0.4158 0.3162 0.8527 -0.3097 0.9308 -0.1942 0.8551 0.1833 -0.4849 -0.0061 0.0011 0.0049 -3.243 0.603 2.64 -1.157 0.215 0.942 -1.082 0.201 0.881 6 H 1 0.976 -0.2136 -0.0433 0.0371 -0.0331 0.9988 0.2148 0.9764 0.0244 -0.0045 9.0E-4 0.0037 -2.422 0.465 1.957 -0.864 0.166 0.698 -0.808 0.155 0.653 7 H 1 -0.2749 0.9535 -0.1233 0.8126 0.2989 0.5003 -0.5139 -0.0374 0.857 -0.0189 0.0069 0.012 -2.531 0.926 1.606 -0.903 0.33 0.573 -0.844 0.309 0.536 8 C 13 0.1167 0.9655 -0.2328 0.737 0.0729 0.6719 -0.6657 0.25 0.7031 -0.0112 0.0038 0.0074 -5.96 2.033 3.926 -2.127 0.726 1.401 -1.988 0.678 1.31 9 H 1 -0.5492 0.7873 0.2803 0.6839 0.2306 0.6921 -0.4803 -0.5718 0.6651 -0.0107 0.0039 0.0068 -5.711 2.101 3.609 -2.038 0.75 1.288 -1.905 0.701 1.204 10 H 1 0.2989 -0.6316 0.7153 -0.2422 0.6748 0.6971 0.923 0.3817 -0.0487 -0.0375 0.0158 0.0217 -5.035 2.116 2.919 -1.797 0.755 1.041 -1.679 0.706 0.974 11 C 13 0.7646 0.4529 -0.4585 0.3696 0.2747 0.8877 -0.528 0.8482 -0.0427 -0.0043 -8.0E-4 0.0052 -2.32 -0.431 2.751 -0.828 -0.154 0.982 -0.774 -0.144 0.918 12 H 1 -0.0043 0.5292 0.8485 0.548 0.711 -0.4407 0.8365 -0.4631 0.2931 -0.0041 3.0E-4 0.0038 -2.197 0.185 2.012 -0.784 0.066 0.718 -0.733 0.062 0.671 13 H 1 0.4554 -0.6045 0.6536 0.286 0.7946 0.5356 0.8431 0.057 -0.5347 -0.0038 7.0E-4 0.0031 -2.022 0.385 1.637 -0.722 0.137 0.584 -0.675 0.129 0.546 14 H 1 0.6737 -0.2303 0.7022 0.1637 0.9731 0.1621 0.7207 -0.0057 -0.6933 -0.7053 0.3383 0.367 -94.65 45.4 49.25 -33.774 16.2 17.574 -31.572 15.144 16.428 15 C 13 -0.0697 0.1843 0.9804 -0.2404 0.9507 -0.1958 0.9682 0.2494 0.0219 -0.2551 -0.2079 0.463 -34.232 -27.896 62.128 -12.215 -9.954 22.169 -11.419 -9.305 20.724 16 C 13 -0.0585 -0.2262 0.9723 0.984 -0.1775 0.0179 0.1685 0.9578 0.233 -0.0294 -0.0012 0.0306 -15.678 -0.635 16.313 -5.594 -0.227 5.821 -5.229 -0.212 5.441 17 H 1 0.7976 0.5916 -0.1173 -0.1862 0.4266 0.8851 -0.5737 0.6841 -0.4504 -0.2705 -0.264 0.5345 -36.293 -35.426 71.719 -12.95 -12.641 25.591 -12.106 -11.817 23.923 18 C 13 -0.0126 0.3818 0.9242 0.8552 0.483 -0.1879 -0.5181 0.788 -0.3326 -0.0265 -0.0206 0.0471 -3.558 -2.768 6.327 -1.27 -0.988 2.258 -1.187 -0.923 2.11 19 C 13 0.9898 9.0E-4 -0.1423 0.1384 0.2278 0.9638 -0.0333 0.9737 -0.2254 -0.2402 0.1006 0.1396 -32.228 13.495 18.733 -11.5 4.815 6.684 -10.75 4.502 6.249 20 C 13 -0.3048 -0.3388 0.8901 0.9062 0.1845 0.3805 -0.2932 0.9226 0.2508 -0.0112 -3.0E-4 0.0115 -1.497 -0.042 1.539 -0.534 -0.015 0.549 -0.5 -0.014 0.513 21 C 13 0.9063 0.4224 -0.0159 0.003 0.0312 0.9995 -0.4227 0.9059 -0.027 -0.0244 -0.0112 0.0356 -3.274 -1.505 4.779 -1.168 -0.537 1.705 -1.092 -0.502 1.594 22 C 13 0.6935 0.2357 -0.6809 -0.493 0.8443 -0.2099 0.5254 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0.225 0.473 29 H 1 0.8792 0.2827 -0.3835 0.4736 -0.4318 0.7676 -0.0514 0.8565 0.5135 -0.0034 -9.0E-4 0.0043 -1.794 -0.476 2.27 -0.64 -0.17 0.81 -0.598 -0.159 0.757 30 H 1 0.9694 -0.0327 -0.2432 0.2431 0.2608 0.9343 -0.0329 0.9648 -0.2608 -0.0048 -0.0013 0.006 -2.543 -0.682 3.225 -0.907 -0.243 1.151 -0.848 -0.227 1.076 31 H 1 0.9584 -0.2656 -0.1047 0.1867 0.8604 -0.4742 0.216 0.4349 0.8742 -0.0047 -0.0033 0.008 -2.493 -1.775 4.269 -0.89 -0.633 1.523 -0.832 -0.592 1.424 32 H 1 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Rotating derivatives to standard orientation. 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7.150031 0.100000e+01 0.000000 0.000000 0.918971e+08 7.963302 18.336180 0.145515e+07 6.162907 14.190618 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7141 0.1557 -0.9639 1.2097 -80.5831 -81.6734 -81.8799 0.4279 -0.4087 1.5645 0.7957 -0.2946 -0.5011 0.4279 -0.4087 1.5645 6.6637 -0.8173 -3.0934 -0.6198 3.6759 -0.7340 2.5883 -0.6429 -3.5766 0.3863 -3041.9330 -600.2500 -388.5733 6.0169 -25.4434 5.8821 5.9265 -0.9204 6.0471 -624.2559 -563.2995 -164.5192 10.7707 -0.0490 -1.8938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 1-A -506.7231289 0.594146 0. 0.106385 5.156E-9 1.036E-6 0.2994775 0.310958 C01 [X(C13H20)] -0.2346598 0.2974064 -0.2880744 0.2780684 -0.2835581 0.0060227 -0.0016603 0.0836273 -0.0873141 0.1656231 -0.2207909 0.1454732 0.083364 0.0174629 0.057645 0.0687566 0.1536333 0.1182833 0.0660943 0.0832883 0.0289888 -0.0396487 0.0973947 -0.034739 0.0710953 -0.0118499 -0.0179319 -0.0269801 -0.0218585 0.077477 -0.0768144 -0.0444115 -0.0093032 -0.1237965 -0.0206165 0.0061703 0.053285 0.020708 0.0292488 -0.021711 0.0788609 -0.0403132 0.1007605 -0.0822256 0.0753423 -0.098112 0.0778464 -0.0864415 -0.0248961 0.0048013 0.0622183 -0.0431706 0.0253814 0.0548472 0.1023537 -0.0437369 -0.1123263 0.0217025 0.0365744 -0.0068214 0.1023594 -0.2135875 -0.022801 0.0040811 -0.0160792 0.0239806 -0.1035161 0.138958 0.0176004 -0.0930733 0.0482738 -0.0382146 0.0928189 -0.3676021 0.0743404 -0.1273732 0.0046751 0.0436061 0.0477063 0.0643383 -0.008028 0.0073967 0.0042164 0.0261642 0.0511669 0.0578005 -0.0385495 0.0231879 -0.1002983 0.092598 -0.008008 0.1057772 -0.0380688 0.1937112 -0.1212439 0.1033386 -0.0418736 0.0634569 -0.051214 -0.0019899 -0.0320084 0.1180587 -0.1533691 -0.0201389 -0.0961147 0.0510079 0.0042237 0.0224839 0.0165858 -0.0366218 0.0426858 0.0257687 -0.0088644 0.0937296 -0.0077287 0.0016509 0.0034785 0.0425565 0.00125 -0.1418061 -0.0237606 -0.0722131 -0.0675898 -0.0440491 -0.1663608 -0.1096249 -0.0275711 -0.1750249 -0.0143414 0.0150442 -0.0456392 0.071667 -0.3837785 0.6824937 -0.2283538 -0.2981045 0.4113074 -0.1966643 -0.0899715 0.2278976 -0.2712429 0.1805993 -0.3356662 0.3005206 -0.1791402 0.3338638 -0.0038029 -0.0847699 -0.0817004 0.0610983 -0.0492065 -0.0438749 -0.0279717 0.0451615 0.0032918 -0.0238884 -0.1702982 0.2774204 -0.0159434 0.1828084 -0.8014738 -0.0934221 -0.1422783 -0.1035293 0.0991679 0.0676583 0.1412965 0.0078581 -0.1710953 0.4839831 0.0674492 -0.0525417 0.2754143 0.0702049 0.0718348 -0.3450727 0.1184519 0.1220546 -0.0585528 -0.3062131 0.0341129 -0.1715439 -0.0621832 0.0164434 -0.0064564 0.0178994 -0.0028132 0.0650716 0.0020146 -0.0262196 -0.0456229 0.0335217 0.1735872 0.0434399 -0.0283112 0.044623 0.038199 -0.0573787 0.0723148 -0.1570752 0.1301166 0.0468497 -0.1009465 0.0159321 -0.0539245 0.1171616 0.0259456 -0.0161864 0.1686923 0.1758372 0.0463433 0.0186124 0.0307225 0.0559706 -0.0478773 0.0455702 0.0762975 0.0107067 -0.0243746 0.046551 -0.0589417 -0.0246124 0.0683245 -0.0133028 0.0828448 -0.0376828 -0.0046371 -0.0569598 -0.0784347 -0.0759218 0.0447596 -0.0134451 0.054245 0.0034887 0.1021308 0.0009201 0.0211505 0.0418453 -0.0910919 -0.0560206 -0.0673432 0.0604084 0.0670855 -0.0051802 -0.004337 -0.04493 -0.0245194 0.0872238 -0.0505403 0.0077615 -0.0004896 0.0427023 -0.0089773 0.0570244 -0.0485743 0.0306836 -0.0581653 -0.0278372 -0.0696189 -0.0424515 -0.0544309 -0.0292312 -0.082533 0.0010006 -0.1025579 0.0073238 0.1016256 -0.0978894 0.066601 0.0637125 0.1540826 0.0280664 -0.0641358 -0.0305944 0.0129829 -0.0545924 0.0486908 -0.0104192 0.011492 -0.1321036 0.0426226 -0.0715815 -0.0330981 0.042175 -0.067742 -0.0032029 0.0374067 0.0658226 0.0208144 -0.0980917 -0.1579438 -0.0252893 0.1194659 0.036098 0.091963 -0.101109 -0.0489532 0.0345973 -0.0439031 0.0506058 144.1720042|-41.8678237|207.3125216|-10.0072576|17.3532043|122.3905581 -0.000000123 -0.000000014 0.000001327 -0.000000156 -0.000000809 0.000001827 -0.000000126 -0.000000841 0.000001920 -0.000000061 -0.000000251 0.000000842 -0.000000166 0.000000545 0.000001727 -0.000000105 -0.000001489 0.000001728 -0.000000209 -0.000000723 0.000002640 -0.000000157 0.000000240 0.000001564 -0.000000082 0.000000264 0.000001384 -0.000000208 0.000000638 0.000002157 -0.000000093 -0.000001265 0.000000735 0.000000002 -0.000001246 0.000000616 -0.000000007 -0.000001907 0.000000675 -0.000000169 -0.000001149 0.000002323 -0.000000049 0.000000208 0.000000790 -0.000000004 -0.000000487 0.000000290 0.000000032 -0.000000782 -0.000000193 0.000000180 0.000000377 -0.000002144 0.000000153 0.000000368 -0.000001499 0.000000036 -0.000000139 -0.000000953 -0.000000014 0.000000518 -0.000000483 0.000000090 0.000000876 -0.000001246 0.000000146 0.000001131 -0.000002057 0.000000243 -0.000000123 -0.000002676 0.000000071 0.000000985 -0.000001206 0.000000153 -0.000000086 -0.000001699 0.000000137 -0.000000814 -0.000001149 0.000000051 0.000000989 -0.000000172 -0.000000039 0.000000210 0.000000002 0.000000042 0.000001449 -0.000000994 0.000000119 0.000000331 -0.000001460 0.000000113 0.000001795 -0.000001925 0.000000202 0.000001203 -0.000002691 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;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1842,-1.0165,.8389;-5.14,-1.7454,-.5142;-3.5961,-1.9271,-.3871;-2.3761,-.3166,.5819;-2.8543,-1.6247,1.6957;-3.0721,-1.6319,-1.3098;-3.355,-2.9845,-.1985;-5.5176,-1.494,.9551;-6.5709,-1.2144,1.0923;-5.282,-2.3341,1.6264;-5.4811,-.3439,-1.0912;-6.5752,-.2221,-1.1887;-5.0441,-.1552,-2.0844;-5.6331,-2.5834,-1.0327;-4.5247,-.3369,1.055;-4.8219,.5464,-.0223;-3.991,1.1652,-.3801;-6.2552,3.9282,1.1709;-5.0927,3.0405,1.2231;-6.055,2.1813,.4604;-7.179,1.5174,1.2383;-8.2006,2.5575,1.7063;-7.3767,3.7751,2.1585;-6.2885,4.7204,.4196;-4.8202,2.6049,2.1967;-4.2068,3.3531,.6578;-6.2036,2.3896,-.602;-6.7321,1.0061,2.1096;-7.6576,.7394,.6258;-8.8656,2.1691,2.4958;-8.837,2.8543,.8563;-6.9745,3.5939,3.172;-7.992,4.6855,2.2107; Gaussian 16 GINC-N6465 ZW519 ABO_F-TS ES64L-G16RevA.03 93 C1[X(C13H20)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1842,-1.0165,.8389;-5.14,-1.7454,-.5142;-3.5961,-1.9271,-.3871;-2.3761,-.3166,.5819;-2.8543,-1.6247,1.6957;-3.0721,-1.6319,-1.3098;-3.355,-2.9845,-.1985;-5.5176,-1.494,.9551;-6.5709,-1.2144,1.0923;-5.282,-2.3341,1.6264;-5.4811,-.3439,-1.0912;-6.5752,-.2221,-1.1887;-5.0441,-.1552,-2.0844;-5.6331,-2.5834,-1.0327;-4.5247,-.3369,1.055;-4.8219,.5464,-.0223;-3.991,1.1652,-.3801;-6.2552,3.9282,1.1709;-5.0927,3.0405,1.223;-6.055,2.1813,.4604;-7.179,1.5174,1.2383;-8.2005,2.5575,1.7063;-7.3767,3.7751,2.1585;-6.2885,4.7204,.4196;-4.8202,2.6049,2.1967;-4.2068,3.3531,.6578;-6.2036,2.3896,-.602;-6.7321,1.0061,2.1096;-7.6576,.7394,.6258;-8.8656,2.1691,2.4958;-8.837,2.8543,.8563;-6.9745,3.5939,3.172;-7.992,4.6855,2.2107; ABO_F-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 32 33 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 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 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 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 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "ABO_F-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 R35 R36 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 20 27 19 23 24 20 25 26 21 27 22 28 29 23 30 31 32 33 1.5817 1.0995 1.1013 1.5184 1.5597 1.5377 1.5535 1.1019 1.1015 1.1008 1.0985 1.1009 1.5279 1.1053 1.1014 1.5394 1.4245 1.096 2.104 2.3754 1.4636 1.5022 1.0923 1.4987 1.1009 1.0964 1.5196 1.0927 1.5312 1.1046 1.0997 1.5381 1.1029 1.1026 1.1053 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 11 15 15 15 17 17 19 19 23 18 18 18 20 20 25 16 16 19 19 21 20 20 20 22 22 28 21 21 21 23 23 30 18 18 18 22 22 32 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 16 16 16 18 18 18 19 19 19 19 19 19 20 20 20 20 20 21 21 21 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 20 27 17 20 27 20 27 23 24 24 20 25 26 25 26 26 19 21 21 27 27 22 28 29 28 29 29 23 30 31 30 31 31 22 32 33 32 33 33 112.1302 111.2925 97.9373 108.2498 113.4075 113.632 100.6119 110.6509 113.1237 98.827 117.6481 114.402 104.7091 111.7836 111.2973 111.8034 110.0431 107.2575 113.355 113.9151 91.5357 108.8586 114.9724 113.5147 110.4573 113.7282 99.7827 107.1152 114.9269 110.9275 103.0261 110.7349 106.5323 104.8227 115.1178 110.962 91.7332 116.0266 115.5071 141.9109 94.6194 85.6005 120.5158 119.2456 120.2229 79.6032 117.9134 116.7787 112.466 114.8327 111.6371 100.7135 102.2051 117.7031 118.2197 118.709 110.6804 107.8667 110.2356 110.0723 111.123 106.7338 105.6805 112.4523 109.4111 113.036 108.8227 107.3734 106.6943 110.3522 111.3743 109.5504 111.6882 107.2022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 23 23 23 24 24 24 19 19 19 24 24 24 18 18 18 25 25 25 26 26 26 16 16 16 19 19 19 27 27 27 20 20 20 28 28 28 29 29 29 21 21 21 30 30 30 31 31 31 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 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 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 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 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 20 27 15 17 20 27 15 17 20 27 11 17 20 27 11 17 20 27 19 21 19 21 19 21 20 25 26 20 25 26 22 32 33 22 32 33 16 21 27 16 21 27 16 21 27 22 28 29 22 28 29 22 28 29 23 30 31 23 30 31 23 30 31 18 32 33 18 32 33 18 32 33 -126.9568 -5.7285 114.1848 111.6219 -127.1498 -7.2366 -7.6352 113.5931 -126.4936 44.6014 -68.9693 162.9492 49.3785 -72.8638 173.5655 -30.6902 -151.9054 89.0122 73.0462 -48.1689 -167.2514 -157.0863 81.6985 -37.384 173.0196 -61.7662 54.8813 59.9278 -174.858 -58.2104 -63.668 61.5462 178.1937 179.4763 59.0069 -59.1387 -75.5909 163.9397 45.7941 50.291 -70.1785 171.6759 -63.6692 52.9294 179.5901 -63.8113 53.3262 169.9248 -12.6492 116.0594 -137.9872 -157.9876 105.4649 -125.8264 -19.8731 -39.8734 -132.8552 -4.1465 101.8068 81.8064 85.5444 -42.6162 -152.024 -161.6037 -25.7873 -153.9479 96.6444 87.0646 -166.8302 71.5013 74.0698 -47.5986 -47.6867 -169.3551 82.4312 -27.596 -164.8829 -99.0071 150.9657 13.6788 -76.6802 42.2585 161.2 104.7722 -136.2891 -17.3476 174.6358 -75.3433 78.4907 -69.3135 40.7075 -165.4585 59.8119 169.8328 -36.3331 179.3593 58.8877 -57.2955 70.1877 -50.2839 -166.4672 -83.5156 156.0128 39.8295 -40.2994 -164.0635 76.7159 78.8488 -44.9154 -164.136 -163.1304 73.1054 -46.1152 39.8989 -79.5607 161.8206 163.2944 43.8349 -74.7839 -77.513 163.0275 44.4088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11281 0.00249 0.00359 0.00408 0.00591 0.00740 0.00875 0.01157 0.01375 0.01690 0.01863 0.02031 0.02198 0.02329 0.02436 0.02600 0.02949 0.03181 0.03514 0.03758 0.03947 0.03960 0.04010 0.04099 0.04140 0.04311 0.04388 0.04462 0.04579 0.04879 0.05108 0.05221 0.05282 0.05530 0.05579 0.05861 0.05940 0.06063 0.06315 0.06654 0.06716 0.06903 0.07117 0.07227 0.07384 0.07871 0.08026 0.08590 0.08814 0.09496 0.09966 0.10021 0.10783 0.11437 0.11753 0.12780 0.15501 0.17113 0.20008 0.20311 0.21115 0.21310 0.22272 0.23739 0.24965 0.26481 0.26700 0.26938 0.28220 0.30855 0.31341 0.31863 0.32819 0.33070 0.33260 0.33386 0.33607 0.33669 0.33817 0.33848 0.33912 0.33992 0.34015 0.34133 0.34288 0.34365 0.34468 0.34581 0.34812 0.34959 0.35136 0.35960 0.36458 R19 A46 R20 D99 D95 1 0.52277 -0.27906 0.21526 0.19890 0.19206 D81 D91 D100 D101 D76 Angle between quadratic step and forces= 63.77 degrees. 1 2 0.00000676 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.98899 2.07782 2.08121 2.86936 2.94746 2.90585 2.93566 2.08220 2.08153 2.08027 2.07582 2.08031 2.88737 2.08864 2.08140 2.90895 2.69187 2.07122 3.97590 4.48889 2.76584 2.83875 2.06423 2.83206 2.08044 2.07186 2.87170 2.06492 2.89348 2.08739 2.07822 2.90661 2.08426 2.08359 2.08880 2.07865 1.95704 1.94242 1.70933 1.88932 1.97933 1.98325 1.75601 1.93122 1.97438 1.72486 2.05335 1.99669 1.82752 1.95099 1.94250 1.95134 1.92061 1.87200 1.97842 1.98819 1.59760 1.89994 2.00665 1.98120 1.92784 1.98493 1.74154 1.86951 2.00585 1.93605 1.79814 1.93269 1.85934 1.82950 2.00918 1.93665 1.60105 2.02505 2.01598 2.47681 1.65142 1.49401 2.10340 2.08123 2.09829 1.38934 2.05798 2.03817 1.96290 2.00421 1.94843 1.75778 1.78381 2.05431 2.06332 2.07186 1.93174 1.88263 1.92397 1.92112 1.93946 1.86286 1.84447 1.96266 1.90958 1.97285 1.89931 1.87402 1.86217 1.92601 1.94385 1.91202 1.94933 1.87103 -2.21581 -0.09998 1.99290 1.94817 -2.21918 -0.12630 -0.13326 1.98257 -2.20773 0.77844 -1.20374 2.84400 0.86182 -1.27171 3.02929 -0.53565 -2.65125 1.55356 1.27490 -0.84071 -2.91909 -2.74167 1.42591 -0.65247 3.01976 -1.07802 0.95786 1.04594 -3.05185 -1.01596 -1.11122 1.07418 3.11007 3.13245 1.02986 -1.03217 -1.31931 2.86129 0.79926 0.87774 -1.22485 2.99631 -1.11124 0.92379 3.13444 -1.11372 0.93072 2.96575 -0.22077 2.02562 -2.40833 -2.75740 1.84071 -2.19608 -0.34685 -0.69592 -2.31876 -0.07237 1.77686 1.42779 1.49303 -0.74379 -2.65332 -2.82052 -0.45007 -2.68690 1.68676 1.51956 -2.91174 1.24793 1.29276 -0.83075 -0.83229 -2.95580 1.43870 -0.48164 -2.87775 -1.72800 2.63485 0.23874 -1.33832 0.73755 2.81347 1.82862 -2.37869 -0.30277 3.04797 -1.31499 1.36992 -1.20975 0.71048 -2.88780 1.04391 2.96414 -0.63413 3.13041 1.02779 -1.00000 1.22501 -0.87762 -2.90540 -1.45762 2.72294 0.69516 -0.70336 -2.86345 1.33894 1.37617 -0.78392 -2.86471 -2.84716 1.27593 -0.80486 0.69637 -1.38860 2.82430 2.85002 0.76506 -1.30523 -1.35286 2.84537 0.77508 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 2.98899 2.07782 2.08121 2.86936 2.94746 2.90585 2.93566 2.08220 2.08153 2.08027 2.07582 2.08031 2.88737 2.08864 2.08140 2.90895 2.69187 2.07122 3.97590 4.48889 2.76584 2.83875 2.06423 2.83206 2.08044 2.07186 2.87170 2.06492 2.89348 2.08739 2.07822 2.90661 2.08426 2.08359 2.08880 2.07865 1.95704 1.94242 1.70933 1.88932 1.97933 1.98325 1.75601 1.93122 1.97438 1.72486 2.05335 1.99669 1.82752 1.95099 1.94250 1.95134 1.92061 1.87200 1.97842 1.98819 1.59760 1.89994 2.00665 1.98120 1.92784 1.98493 1.74154 1.86951 2.00585 1.93605 1.79814 1.93269 1.85934 1.82950 2.00918 1.93666 1.60105 2.02505 2.01598 2.47681 1.65142 1.49400 2.10340 2.08123 2.09829 1.38934 2.05798 2.03817 1.96290 2.00421 1.94843 1.75778 1.78381 2.05431 2.06332 2.07186 1.93174 1.88263 1.92397 1.92112 1.93946 1.86286 1.84447 1.96266 1.90958 1.97285 1.89931 1.87402 1.86217 1.92601 1.94385 1.91202 1.94933 1.87103 -2.21581 -0.09998 1.99290 1.94817 -2.21918 -0.12630 -0.13326 1.98257 -2.20773 0.77844 -1.20374 2.84400 0.86182 -1.27171 3.02929 -0.53565 -2.65125 1.55356 1.27490 -0.84071 -2.91909 -2.74167 1.42591 -0.65247 3.01976 -1.07802 0.95786 1.04594 -3.05185 -1.01596 -1.11122 1.07418 3.11007 3.13245 1.02986 -1.03217 -1.31931 2.86129 0.79926 0.87774 -1.22485 2.99631 -1.11124 0.92379 3.13444 -1.11372 0.93072 2.96575 -0.22077 2.02562 -2.40833 -2.75741 1.84071 -2.19608 -0.34685 -0.69593 -2.31876 -0.07237 1.77686 1.42779 1.49303 -0.74379 -2.65331 -2.82051 -0.45007 -2.68690 1.68677 1.51958 -2.91175 1.24793 1.29275 -0.83076 -0.83230 -2.95581 1.43870 -0.48164 -2.87775 -1.72800 2.63485 0.23874 -1.33832 0.73755 2.81347 1.82862 -2.37869 -0.30277 3.04797 -1.31499 1.36992 -1.20975 0.71048 -2.88779 1.04392 2.96414 -0.63413 3.13041 1.02778 -1.00000 1.22501 -0.87762 -2.90540 -1.45763 2.72293 0.69515 -0.70336 -2.86345 1.33894 1.37617 -0.78392 -2.86471 -2.84716 1.27593 -0.80486 0.69637 -1.38860 2.82430 2.85002 0.76506 -1.30522 -1.35286 2.84537 0.77508 |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 -3.219277e-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 R35 R36 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 20 27 19 23 24 20 25 26 21 27 22 28 29 23 30 31 32 33 1.5817 1.0995 1.1013 1.5184 1.5597 1.5377 1.5535 1.1019 1.1015 1.1008 1.0985 1.1009 1.5279 1.1053 1.1014 1.5394 1.4245 1.096 2.104 2.3754 1.4636 1.5022 1.0923 1.4987 1.1009 1.0964 1.5196 1.0927 1.5312 1.1046 1.0997 1.5381 1.1029 1.1026 1.1053 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 11 15 15 15 17 17 19 19 23 18 18 18 20 20 25 16 16 19 19 21 20 20 20 22 22 28 21 21 21 23 23 30 18 18 18 22 22 32 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 16 16 16 18 18 18 19 19 19 19 19 19 20 20 20 20 20 21 21 21 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 20 27 17 20 27 20 27 23 24 24 20 25 26 25 26 26 19 21 21 27 27 22 28 29 28 29 29 23 30 31 30 31 31 22 32 33 32 33 33 112.1302 111.2925 97.9373 108.2498 113.4075 113.632 100.6119 110.6509 113.1237 98.827 117.6481 114.402 104.7091 111.7836 111.2973 111.8034 110.0431 107.2575 113.355 113.9151 91.5357 108.8586 114.9724 113.5147 110.4573 113.7282 99.7827 107.1152 114.9269 110.9275 103.0261 110.7349 106.5323 104.8227 115.1178 110.962 91.7332 116.0266 115.5071 141.9109 94.6194 85.6005 120.5158 119.2456 120.2229 79.6032 117.9134 116.7787 112.466 114.8327 111.6371 100.7135 102.2051 117.7031 118.2197 118.709 110.6804 107.8667 110.2356 110.0723 111.123 106.7338 105.6805 112.4523 109.4111 113.036 108.8227 107.3734 106.6943 110.3522 111.3743 109.5504 111.6882 107.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 23 23 23 24 24 24 19 19 19 24 24 24 18 18 18 25 25 25 26 26 26 16 16 16 19 19 19 27 27 27 20 20 20 28 28 28 29 29 29 21 21 21 30 30 30 31 31 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 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 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 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 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 20 27 15 17 20 27 15 17 20 27 11 17 20 27 11 17 20 27 19 21 19 21 19 21 20 25 26 20 25 26 22 32 33 22 32 33 16 21 27 16 21 27 16 21 27 22 28 29 22 28 29 22 28 29 23 30 31 23 30 31 23 30 31 18 32 33 18 32 33 18 32 -126.9568 -5.7285 114.1848 111.6219 -127.1498 -7.2366 -7.6352 113.5931 -126.4936 44.6014 -68.9693 162.9492 49.3785 -72.8638 173.5655 -30.6902 -151.9054 89.0122 73.0462 -48.1689 -167.2514 -157.0863 81.6985 -37.384 173.0196 -61.7662 54.8813 59.9278 -174.858 -58.2104 -63.668 61.5462 178.1937 179.4763 59.0069 -59.1387 -75.5909 163.9397 45.7941 50.291 -70.1785 171.6759 -63.6692 52.9294 179.5901 -63.8113 53.3262 169.9248 -12.6492 116.0594 -137.9872 -157.9876 105.4649 -125.8264 -19.8731 -39.8734 -132.8552 -4.1465 101.8068 81.8064 85.5444 -42.6162 -152.024 -161.6037 -25.7873 -153.9479 96.6444 87.0646 -166.8302 71.5013 74.0698 -47.5986 -47.6867 -169.3551 82.4312 -27.596 -164.8829 -99.0071 150.9657 13.6788 -76.6802 42.2585 161.2 104.7722 -136.2891 -17.3476 174.6358 -75.3433 78.4907 -69.3135 40.7075 -165.4585 59.8119 169.8328 -36.3331 179.3593 58.8877 -57.2955 70.1877 -50.2839 -166.4672 -83.5156 156.0128 39.8295 -40.2994 -164.0635 76.7159 78.8488 -44.9154 -164.136 -163.1304 73.1054 -46.1152 39.8989 -79.5607 161.8206 163.2944 43.8349 -74.7839 -77.513 163.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 295 A 282 A 282 465 295 49 49 825.8002805684 33 33 33 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 -0.0285181216 0.000000 2.487445 0.000000 1.581708 1.559731 0.000000 1.099533 3.298842 2.240778 0.000000 1.101328 3.181676 2.231558 1.783351 0.000000 2.237900 2.218625 1.101498 2.406850 3.013453 0.000000 2.231245 2.195793 1.100830 2.947018 2.384980 1.773296 0.000000 2.384519 1.537707 2.383414 3.375555 2.767405 3.336028 2.868656 0.000000 3.401953 2.215949 3.397923 4.320126 3.787589 4.264576 3.891284 1.098476 0.000000 2.599402 2.224606 2.657380 3.688572 2.530181 3.741408 2.732553 1.100851 1.788930 0.000000 3.074546 1.553484 2.560300 3.527148 4.038178 2.740427 3.505683 2.347550 2.590951 3.374209 0.000000 4.030022 2.198892 3.524857 4.558175 4.912471 3.778148 4.356768 2.707764 2.487460 3.749307 1.105260 0.000000 3.570250 2.236854 2.849092 3.775404 4.609142 2.582552 3.796693 3.354853 3.680320 4.309778 1.101431 1.775184 0.000000 3.457561 1.101851 2.235324 4.284059 4.010604 2.746092 2.458979 2.269600 2.696119 2.693660 2.245378 2.547056 2.710954 0.000000 1.518399 2.196598 2.338936 2.200230 2.204346 3.062635 3.154300 1.527928 2.226743 2.211026 2.349612 3.041710 3.187303 3.260909 0.000000 2.422025 2.365492 2.784546 2.663060 3.396542 3.076449 3.827563 2.366930 2.720640 3.350660 1.539351 2.241726 2.189512 3.387379 1.424475 0.000000 2.626075 3.132039 3.117363 2.393518 3.658423 3.087431 4.202041 3.344269 3.806106 4.235239 2.236801 3.042514 2.399406 4.144140 2.144898 1.096044 0.000000 5.830218 6.022721 6.616844 5.780439 6.532690 6.870316 7.620536 5.476403 5.152874 6.353797 4.895631 4.784893 5.360788 6.902413 4.604256 3.861973 3.894481 0.000000 4.499927 5.091714 5.432266 4.365969 5.195940 5.685945 6.429756 4.562260 4.506289 5.393038 4.118351 4.319639 4.599387 6.083462 3.428970 2.800882 2.702025 1.463619 0.000000 4.314043 4.148056 4.862462 4.448524 5.124097 5.154840 5.866048 3.747221 3.492345 4.727163 3.018864 2.960842 3.599623 5.010947 3.006152 2.103958 2.449365 1.896439 1.498660 0.000000 4.747438 4.227820 5.229051 5.182898 5.365109 5.768675 6.079031 3.450932 2.802424 4.310772 3.431286 3.046409 4.289028 4.935904 3.242990 2.843908 3.592596 2.582620 2.583174 1.519639 0.000000 6.220080 5.728219 6.759759 6.591627 6.787686 7.276635 7.604070 4.917043 4.154469 5.696622 4.862063 4.329996 5.629533 6.365701 4.723697 4.295116 4.900252 2.439240 3.182092 2.509427 1.531166 0.000000 6.502189 6.528609 7.299888 6.650947 7.058638 7.732758 8.211162 5.715642 5.165405 6.480236 5.578569 5.274849 6.236274 7.324911 5.124500 4.659182 4.971929 1.502202 2.575196 2.677837 2.446080 1.538113 0.000000 6.536405 6.633085 7.217270 6.380073 7.326821 7.327219 8.267627 6.284905 5.979488 7.227396 5.346185 5.205513 5.620500 7.475550 5.393621 4.446197 4.307911 1.092342 2.213044 2.550118 3.423851 3.160710 2.258713 0.000000 4.199309 5.135763 5.358416 4.137189 4.690882 5.770748 6.254992 4.339178 4.344123 4.993147 4.465624 4.746858 5.098608 6.164988 3.169316 3.026733 3.065958 2.205187 1.100921 2.172322 2.768567 3.416078 2.811948 3.128850 0.000000 4.491310 5.314096 5.417137 4.101733 5.261613 5.478099 6.451702 5.030004 5.161412 5.868415 4.283785 4.669225 4.530929 6.335147 3.724919 2.952734 2.431268 2.188650 1.096379 2.197302 3.541316 4.205090 3.532554 2.501986 1.817746 0.000000 4.774341 4.270484 5.047672 4.834819 5.710661 5.145881 6.095786 4.239949 3.999248 5.303562 2.869389 2.702453 3.165128 5.024063 3.605282 2.375417 2.538597 2.348001 2.233535 1.092707 2.258010 3.056812 3.303960 2.546287 3.129340 2.550121 0.000000 4.277066 4.121892 4.967026 4.801951 4.704225 5.661041 5.714694 3.009764 2.447755 3.673315 3.692202 3.523009 4.667723 4.895494 2.790767 2.899172 3.706433 3.105970 2.759061 2.135284 1.104599 2.173833 2.843467 4.104735 2.493795 3.740760 3.089599 0.000000 4.810402 3.716501 4.963054 5.386281 5.459429 5.513367 5.749792 3.110694 2.283815 4.011351 2.976424 2.321327 3.869933 4.229681 3.340314 2.915261 3.825909 3.525926 3.497233 2.162138 1.099749 2.183478 3.412257 4.214906 3.741449 4.329074 2.518842 1.768932 0.000000 6.721004 6.185775 7.270303 7.208082 7.153224 7.905431 8.011653 5.196321 4.322426 5.820368 5.535067 4.953719 6.401965 6.744275 5.215299 5.032494 5.748156 3.415288 4.076087 3.470276 2.202476 1.102945 2.215843 4.178741 4.079835 5.146383 4.090376 2.460391 2.645772 0.000000 6.851079 6.058330 7.202388 7.202337 7.520525 7.619220 8.078195 5.471403 4.663160 6.336425 5.028276 4.331504 5.664897 6.587987 5.368326 4.713753 5.278819 2.813820 3.766805 2.889453 2.163868 1.102588 2.162367 3.188697 4.241868 4.661232 3.045814 3.068696 2.432456 1.777198 0.000000 6.408186 6.742481 7.386536 6.568554 6.810876 7.913523 8.230201 5.737911 5.254252 6.355608 5.992544 5.808299 6.738800 7.591861 5.092508 4.911625 5.236141 2.152528 2.765061 3.192712 2.844757 2.173809 1.105345 3.052116 2.563263 3.746872 4.035728 2.807813 3.885527 2.462446 3.062364 0.000000 7.583465 7.544206 8.354515 7.694973 8.153438 8.746934 9.280893 6.773858 6.170772 7.547136 6.519335 6.135748 7.111273 8.301790 6.211411 5.671665 5.925636 2.161250 3.476666 3.617485 3.412228 2.196867 1.099973 2.472117 3.793345 4.302854 4.047282 3.890367 4.265547 2.678938 2.429293 1.775075 0.000000 C13H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6507,-1.1589,.9059;-2.6683,.936,-.4351;-3.5407,-.3095,-.0882;-2.5404,-2.2017,.5752;-3.0774,-1.1624,1.9212;-3.8098,-.8841,-.9886;-4.4802,.009,.3889;-1.868,1.0931,.8685;-1.0821,1.8582,.8075;-2.4914,1.2932,1.7535;-1.5031,.5417,-1.384;-.8927,1.4282,-1.6352;-1.837,.098,-2.3352;-3.2622,1.7985,-.7776;-1.3716,-.3496,.786;-.7948,-.5065,-.507;-.7906,-1.5252,-.9113;3.0328,-1.0052,-.3845;1.7436,-1.5639,.0252;1.2946,-.2783,-.6007;1.5133,1.0041,.1847;3.0035,1.3493,.2522;3.7305,.012,.473;3.4953,-1.3535,-1.3108;1.5199,-1.608,1.1023;1.4104,-2.47,-.4943;1.245,-.2242,-1.691;1.1133,.8504,1.2027;.9358,1.8267,-.2617;3.2279,2.0964,1.0319;3.3254,1.774,-.7131;3.6644,-.2734,1.5388;4.7989,.0836,.2211; 1.9163099 0.4446389 0.4174924 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= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -506.723128871613 -506.723128872 1 0.5941 5.003964409986e+02 -2.821574673427e+03 9.886833411100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221044431 LenY= 3220956965 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. 0.5941 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3198087071. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.24D+02 7.57D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.55D-01 1.70D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.35D-02 1.34D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.73D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-06 8.12D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.05D-08 6.30D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 46 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 8.01D-11 5.10D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.07D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.42D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.195 -7.131 123.757 -11.295 2.004 119.924 204.955 -8.058 142.052 -12.426 2.100 147.401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 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 1 1 0.02106 -0.02878 -0.04097 -0.00044 -0.00028 0.00033 -0.00105 0.00071 -0.00161 -0.00087 -0.05513 0.00687 0.00143 0.00027 -0.29507 0.18781 -0.00531 0.09976 0.00435 0.04147 0.01341 0.02235 -0.01932 -0.00634 0.00173 0.00049 0.00824 -0.00068 -0.00082 0.00018 -0.00028 0.00431 0.00181 11.83867 -16.17566 -23.02728 -0.98633 -0.61549 0.73585 -2.35344 0.40125 -3.59728 -1.93860 -30.98920 15.35238 3.19332 0.61204 -165.85866 105.56904 -11.86190 56.07388 2.44523 23.30788 7.53783 12.56015 -10.85943 -14.16250 3.87425 1.10245 18.42582 -1.52507 -1.82820 0.40229 -0.62123 9.63850 4.04418 4.22433 -5.77188 -8.21671 -0.35195 -0.21962 0.26257 -0.83977 0.14318 -1.28360 -0.69174 -11.05772 5.47811 1.13946 0.21839 -59.18249 37.66966 -4.23262 20.00856 0.87252 8.31683 2.68968 4.48177 -3.87491 -5.05353 1.38243 0.39338 6.57479 -0.54418 -0.65235 0.14355 -0.22167 3.43926 1.44306 3.94896 -5.39562 -7.68107 -0.32901 -0.20530 0.24545 -0.78502 0.13384 -1.19992 -0.64665 -10.33688 5.12100 1.06518 0.20415 -55.32449 35.21404 -3.95670 18.70423 0.81564 7.77467 2.51435 4.18962 -3.62232 -4.72410 1.29231 0.36774 6.14619 -0.50871 -0.60982 0.13419 -0.20722 3.21506 1.34899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.008156 0.013446 -0.009458 0.000401 -0.007603 0.002676 -0.004153 0.006291 0.005179 0.000174 0.016102 -0.001215 0.002743 0.001454 -0.120466 0.420721 -0.000385 -0.005351 -0.002438 -0.233221 -0.000305 -0.013674 -0.001188 -0.014412 -0.004465 0.001551 0.006093 -0.004684 0.000775 -0.002788 -0.004548 -0.004034 0.002040 0.002127 0.006775 0.008613 -0.004621 0.002911 0.000537 0.003290 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -506.7231289 0.594146 0. 0.106385 1.091E-9 1.036E-6 0.2994775 0.310958 0.0457081,0.4839322,-0.5296403,-0.3523117,-1.0341742,-0.6024156 C01 [X(C13H20)] -0.2346596 0.2974065 -0.288074 0.2780686 -0.2835582 0.0060227 -0.0016603 0.0836274 -0.087314 0.1656231 -0.2207909 0.1454733 0.0833639 0.0174629 0.057645 0.0687566 0.1536334 0.1182833 0.0660943 0.0832883 0.0289888 -0.0396486 0.0973947 -0.034739 0.0710953 -0.0118498 -0.0179319 -0.0269801 -0.0218585 0.077477 -0.0768145 -0.0444115 -0.0093032 -0.1237965 -0.0206165 0.0061703 0.053285 0.020708 0.0292488 -0.021711 0.0788609 -0.0403132 0.1007605 -0.0822257 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