Gaussian 16 GINC-N6364 ZW519 ABO_K-TS ES64L-G16RevC.02 4-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 296 (5D, 7F) def2SVP 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;34;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5533,-.4403,.1902;-1.5177,-1.7506,.3945;-.045,-1.8159,-.3203;1.2035,.096,-.4689;1.0771,-.5311,1.1188;-.2136,-1.8866,-1.3745;.6138,-2.6084,-.0326;-1.2591,-.8382,1.5758;-2.1037,-.4936,2.135;-.5531,-1.1476,2.318;-2.5048,-.6787,-.3456;-3.3321,-.5622,.323;-2.8872,-.9125,-1.3171;-1.9549,-2.7185,.5247;-.7729,-.0167,.4585;-1.5922,.6036,-.348;-1.0655,.787,-1.2611;-4.5007,3.4019,1.4365;-3.5628,4.3583,.6637;-2.1941,4.6272,1.3251;-1.405,3.4003,.647;-3.981,2.0365,.7638;-3.3523,3.8326,-.751;-5.5596,3.5338,1.3577;-4.2394,3.48,2.4712;-1.7164,5.5723,1.1713;-2.3305,4.4991,2.3786;-.6827,2.9467,1.2931;-.9083,3.7042,-.2507;-3.9663,1.1931,1.422;-4.5773,1.7762,-.0857;-2.6958,4.3813,-1.3935;-4.2192,3.5735,-1.3223;-2.6447,2.583,.2091; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9736409.1.houk_pod_xgold.q/Gau-4420.inp" -scrdir="/work/9736409.1.houk_pod_xgold.q/" nproc=12 mem=24GB chk=ABO_K-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_K-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 34 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 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 12.0000000 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 30 16 17 34 19 22 24 25 20 23 21 26 27 28 29 34 30 31 34 32 33 34 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 2.166 1.3064 1.07 2.31 1.5464 1.6084 1.07 1.07 1.5437 1.5238 1.6087 1.07 1.07 1.07 1.07 1.5482 1.07 1.07 1.5466 1.07 1.07 1.7274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A75 A76 A77 A78 A79 A80 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 11 1 1 8 11 11 11 15 15 17 19 19 19 22 22 24 18 18 20 19 19 19 21 21 26 20 20 20 28 28 29 18 18 18 30 30 31 19 19 19 32 32 33 12 16 16 16 21 21 22 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 12 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 34 34 34 34 34 34 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 30 8 16 16 15 17 34 17 34 34 22 24 25 24 25 25 20 23 23 21 26 27 26 27 27 28 29 34 29 34 34 30 31 34 31 34 34 32 33 34 33 34 34 22 21 22 23 22 23 23 117.7818 112.9986 88.1175 106.2381 122.3628 108.6079 102.1659 111.8078 112.6058 93.5082 121.306 113.6806 99.4543 115.7429 108.9036 106.905 117.751 108.2405 117.825 118.645 78.4785 104.5644 118.586 118.0773 104.7993 118.9239 100.6561 108.346 111.1393 112.5744 129.1707 106.6409 127.7108 121.8235 88.6157 115.244 115.6945 107.4289 122.9385 106.4502 96.8904 119.1537 106.8595 113.1795 112.7995 107.6909 115.5535 109.5362 109.5963 96.976 119.2197 106.7359 113.2041 112.717 107.7085 113.5714 111.3933 97.4151 108.2832 119.1797 106.5167 114.5967 111.0104 97.4286 107.7119 119.1659 106.4227 117.7301 117.8602 77.8867 107.498 116.9557 116.9651 109.3074 98.9601 100.219 132.2592 140.9833 95.9309 95.7967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 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 13 16 2 2 2 12 12 12 13 13 13 11 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 24 24 25 25 19 19 19 24 24 24 25 25 25 18 18 18 23 23 23 18 18 18 20 20 20 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 29 18 31 34 18 18 18 30 30 30 31 31 31 19 19 19 32 32 32 33 33 33 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 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 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 22 22 22 23 23 23 23 23 23 23 23 23 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 12 12 12 16 16 16 16 16 16 16 16 16 30 16 16 16 16 16 16 34 34 34 34 34 34 34 34 34 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 30 30 30 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 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 30 30 30 15 17 34 15 17 34 15 17 34 22 11 17 34 11 17 34 21 22 23 21 22 23 21 22 23 20 23 20 23 20 23 30 31 34 30 31 34 30 31 34 21 26 27 21 26 27 32 33 34 32 33 34 28 29 34 28 29 34 28 29 34 16 22 23 16 22 23 16 22 23 12 12 12 16 21 23 16 21 23 16 21 23 16 21 22 16 21 22 16 21 22 -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 115.0448 -117.0294 7.1536 -10.7198 97.934 -137.0154 99.8545 -151.4917 -26.4411 -138.3957 -29.7418 95.3087 47.2283 113.3964 -2.6781 -126.5302 -41.5439 -157.6184 78.5295 158.2023 12.3429 -95.2627 51.9551 -93.9043 158.4901 -72.3378 141.8029 34.1972 -89.2876 35.0534 149.2863 -86.3728 27.1023 151.4433 144.6957 -93.0122 17.8117 -89.4639 32.8282 143.6521 33.1223 155.4144 -93.7617 88.9834 -149.4653 -27.316 -35.3262 86.225 -151.6256 -178.0871 50.4537 -63.8221 -50.3406 178.2001 63.9243 -143.8645 93.5522 -17.48 90.1528 -32.4304 -143.4626 -32.4118 -154.995 93.9728 -168.1292 -49.4517 57.3767 -45.8154 72.8621 179.6904 76.893 -164.4295 -57.6011 177.3539 53.2888 -67.9175 167.4524 49.167 -57.7069 43.8473 -74.4382 178.6879 -78.0043 163.7103 56.8364 -179.076 -71.2599 71.462 -63.9405 43.8755 -173.4025 65.6425 173.4585 -43.8196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 310 A 296 A 490 310 910.0540003524 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 25 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05616 0.00103 0.00210 0.00387 0.00447 0.00525 0.00804 0.01146 0.01443 0.01600 0.01736 0.01972 0.02071 0.02145 0.02276 0.02315 0.02433 0.02813 0.02951 0.03149 0.03308 0.03451 0.03645 0.03702 0.03820 0.03935 0.03950 0.04048 0.04106 0.04259 0.04388 0.04454 0.04476 0.04561 0.04590 0.04848 0.04957 0.05174 0.05198 0.05563 0.05798 0.05932 0.06125 0.06148 0.06158 0.06308 0.06574 0.06824 0.07256 0.07345 0.07592 0.08000 0.08591 0.09376 0.09577 0.09715 0.10140 0.10831 0.14640 0.16165 0.19274 0.19538 0.20078 0.20451 0.20938 0.22046 0.22792 0.23319 0.23557 0.24120 0.25955 0.27708 0.28334 0.29176 0.31049 0.31904 0.32640 0.33540 0.33666 0.33684 0.33751 0.33801 0.33819 0.33921 0.33981 0.34100 0.34159 0.34487 0.34594 0.34688 0.34773 0.34809 0.35026 0.35429 0.35491 0.35844 R20 R18 A70 D138 D142 1 0.66730 -0.16493 -0.15442 -0.12862 0.12799 D117 D129 D120 D99 D101 1 2 0.00000248 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.99876 2.07763 2.08105 2.87173 2.95972 2.89968 2.94757 2.08313 2.08177 2.08061 2.07691 2.08031 2.89103 2.08773 2.08148 2.89007 6.73829 2.62873 2.06980 4.33561 2.89401 2.92052 2.08199 2.07535 2.88943 2.79425 2.92376 2.08173 2.07545 2.07563 2.08401 2.90829 2.07573 2.08270 2.91117 2.06961 2.06948 2.82110 1.95208 1.94843 1.68970 1.89247 1.98238 1.99387 1.74659 1.94422 1.97032 1.71373 2.06042 2.00010 1.83892 1.94461 1.94352 1.95185 1.91347 1.87248 1.98296 1.99283 1.59480 1.90125 1.99631 1.98336 1.93174 1.99360 1.71385 1.86903 2.03426 1.92319 1.75794 1.80375 1.93654 1.85610 1.86145 2.05510 1.92477 2.07921 1.92686 1.59745 1.61572 1.99352 1.95806 2.02449 1.98083 1.88351 2.11068 1.95936 1.96286 1.61181 1.99348 1.96027 2.02177 1.98401 1.88445 1.99305 2.03152 1.64179 1.87699 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.99876 2.07763 2.08105 2.87173 2.95972 2.89968 2.94757 2.08313 2.08177 2.08061 2.07691 2.08031 2.89103 2.08773 2.08148 2.89007 6.73828 2.62873 2.06980 4.33561 2.89401 2.92052 2.08199 2.07535 2.88943 2.79425 2.92376 2.08173 2.07545 2.07563 2.08401 2.90829 2.07573 2.08270 2.91117 2.06961 2.06948 2.82110 1.95208 1.94843 1.68970 1.89247 1.98238 1.99387 1.74659 1.94422 1.97032 1.71373 2.06042 2.00010 1.83892 1.94461 1.94352 1.95185 1.91347 1.87248 1.98296 1.99283 1.59480 1.90125 1.99631 1.98336 1.93174 1.99360 1.71385 1.86903 2.03426 1.92319 1.75794 1.80375 1.93654 1.85610 1.86145 2.05510 1.92477 2.07921 1.92686 1.59745 1.61572 1.99352 1.95806 2.02449 1.98083 1.88351 2.11068 1.95936 1.96286 1.61181 1.99348 1.96027 2.02177 1.98401 1.88445 1.99305 2.03152 1.64179 1.87699 1.93867 1.97538 1.98579 2.02148 1.63894 1.88426 1.94390 1.98248 2.04324 2.04463 1.23389 1.97856 2.02618 2.02685 0.89752 1.72179 1.84071 1.91311 2.08500 1.94262 1.93912 -2.21630 -0.09624 1.99364 1.94282 -2.22030 -0.13042 -0.14260 1.97746 -2.21585 0.79101 -1.19198 2.84099 0.85800 -1.25896 3.04124 -0.53154 -2.64690 1.56167 1.26617 -0.84918 -2.92380 -2.73773 1.43011 -0.64451 3.00580 -1.08233 0.95571 1.02360 -3.06452 -1.02648 -1.13339 1.06167 3.09971 -3.12944 1.04282 -0.99160 -1.30994 2.86232 0.82791 0.88998 -1.22094 3.02783 -1.13178 0.90875 3.11293 -1.12973 0.91451 2.95504 1.54659 -2.55334 -0.39141 -0.26065 2.13065 -2.35324 1.80042 -2.09146 -0.29217 -2.34890 0.04241 1.84170 2.01374 1.53655 -0.84243 -2.65540 -0.41320 -2.79218 1.67804 3.11002 0.94690 -1.14193 1.05739 -1.10572 3.08863 -1.07138 3.04869 0.95986 -1.49696 0.88728 2.69033 -1.20861 0.53981 2.92405 2.00742 -2.07697 -0.00711 -2.20568 -0.00688 2.06298 -0.00981 2.18899 -2.02434 1.48857 -2.70395 -0.55041 -0.89431 1.19635 -2.93329 3.13708 0.69905 -1.22379 -0.69599 -3.13402 1.22634 -1.99825 2.08069 0.01395 2.21800 0.01375 -2.05299 0.02030 -2.18395 2.03249 2.84846 -1.45707 0.84007 -1.37722 0.60044 2.89758 0.73629 2.71394 -1.27211 2.97002 0.70058 -1.48725 -2.92103 1.44918 -0.84948 1.31258 -0.60039 -2.89905 -0.81946 -2.73243 1.25209 -3.06721 -1.18084 1.18853 -1.12239 0.76397 3.13334 1.26972 -3.12710 -0.75773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000009 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.472574e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 30 16 17 34 19 22 24 25 20 23 21 26 27 28 29 34 30 31 34 32 33 34 1.5869 1.0994 1.1012 1.5197 1.5662 1.5344 1.5598 1.1023 1.1016 1.101 1.0991 1.1009 1.5299 1.1048 1.1015 1.5294 3.5657 1.3911 1.0953 2.2943 1.5314 1.5455 1.1017 1.0982 1.529 1.4787 1.5472 1.1016 1.0983 1.0984 1.1028 1.539 1.0984 1.1021 1.5405 1.0952 1.0951 1.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 A79 A80 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 11 1 1 8 11 11 11 15 15 17 19 19 19 22 22 24 18 18 20 19 19 19 21 21 26 20 20 20 28 28 29 18 18 18 30 30 31 19 19 19 32 32 33 12 16 16 16 21 21 22 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 12 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 34 34 34 34 34 34 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 30 8 16 16 15 17 34 17 34 34 22 24 25 24 25 25 20 23 23 21 26 27 26 27 27 28 29 34 29 34 34 30 31 34 31 34 34 32 33 34 33 34 34 22 21 22 23 22 23 23 111.8462 111.6368 96.8126 108.4307 113.582 114.2401 100.0722 111.3953 112.891 98.1893 118.0534 114.5971 105.3626 111.4182 111.3558 111.8329 109.6337 107.2854 113.6153 114.181 91.3754 108.9334 114.3803 113.638 110.6806 114.225 98.1964 107.0878 116.5546 110.1906 100.7223 103.3472 110.9556 106.3469 106.6531 117.7484 110.2812 119.1301 110.4008 91.527 92.5741 114.2205 112.1885 115.9945 113.4933 107.9173 120.9328 112.263 112.4636 92.3499 114.2183 112.3151 115.839 113.6753 107.9711 114.1934 116.3976 94.0677 107.5437 111.0776 113.1808 113.7771 115.8223 93.9046 107.9602 111.3773 113.5877 117.0691 117.1489 70.6969 113.363 116.0914 116.13 51.4237 98.6514 105.4651 109.6129 119.4614 111.3039 111.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 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 13 16 2 2 2 12 12 12 13 13 13 11 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 24 24 25 25 19 19 19 24 24 24 25 25 25 18 18 18 23 23 23 18 18 18 20 20 20 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 29 18 31 34 18 18 18 30 30 30 31 31 31 19 19 19 32 32 32 33 33 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 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 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 22 22 22 23 23 23 23 23 23 23 23 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 12 12 12 16 16 16 16 16 16 16 16 16 30 16 16 16 16 16 16 34 34 34 34 34 34 34 34 34 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 30 30 30 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 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 30 30 30 15 17 34 15 17 34 15 17 34 22 11 17 34 11 17 34 21 22 23 21 22 23 21 22 23 20 23 20 23 20 23 30 31 34 30 31 34 30 31 34 21 26 27 21 26 27 32 33 34 32 33 34 28 29 34 28 29 34 28 29 34 16 22 23 16 22 23 16 22 23 12 12 12 16 21 23 16 21 23 16 21 23 16 21 22 16 21 22 16 21 -126.9849 -5.5141 114.227 111.3155 -127.2137 -7.4727 -8.1705 113.3003 -126.9587 45.3213 -68.2955 162.7768 49.16 -72.1329 174.2503 -30.4552 -151.656 89.4772 72.5462 -48.6546 -167.5214 -156.8602 81.939 -36.9278 172.2195 -62.0129 54.7584 58.6482 -175.5842 -58.8129 -64.9386 60.829 177.6002 -179.3038 59.749 -56.8144 -75.0539 163.9989 47.4356 50.9923 -69.9549 173.4817 -64.8461 52.0676 178.3575 -64.7288 52.3975 169.3112 88.6131 -146.2958 -22.4264 -14.9343 122.0775 -134.8307 103.1563 -119.8319 -16.74 -134.5822 2.4297 105.5215 115.379 88.0379 -48.2678 -152.1431 -23.6744 -159.9801 96.1447 178.191 54.2539 -65.4274 60.5843 -63.3528 176.966 -61.3853 174.6776 54.9964 -85.7696 50.8375 154.1445 -69.2484 30.9288 167.5359 115.0167 -119.0015 -0.4074 -126.376 -0.3941 118.2 -0.5619 125.42 -115.9859 85.2888 -154.925 -31.5363 -51.2402 68.546 -168.0653 179.7413 40.0524 -70.1177 -39.8771 -179.566 70.2639 -114.4912 119.2149 0.7993 127.0818 0.7879 -117.6277 1.1628 -125.1311 116.4533 163.2047 -83.4839 48.1323 -78.9087 34.4026 166.0189 42.1861 155.4974 -72.8863 170.1694 40.1402 -85.213 -167.3626 83.0321 -48.6716 75.2056 -34.3997 -166.1034 -46.9516 -156.5568 71.7395 -175.738 -67.6573 68.0977 -64.3084 43.7724 179.5273 72.7494 -179.1699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0277853010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;34;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5533,-.4403,.1902;-1.5177,-1.7506,.3945;-.045,-1.8159,-.3203;1.2035,.0961,-.4689;1.0771,-.5311,1.1188;-.2136,-1.8866,-1.3745;.6138,-2.6084,-.0326;-1.2591,-.8382,1.5758;-2.1037,-.4936,2.135;-.5531,-1.1476,2.318;-2.5048,-.6787,-.3455;-3.3321,-.5622,.323;-2.8872,-.9125,-1.3171;-1.9549,-2.7185,.5247;-.7729,-.0167,.4585;-1.5922,.6036,-.348;-1.0655,.787,-1.2612;-4.5007,3.4019,1.4365;-3.5628,4.3583,.6637;-2.1941,4.6272,1.3251;-1.405,3.4003,.647;-3.981,2.0365,.7638;-3.3523,3.8326,-.751;-5.5596,3.5338,1.3577;-4.2394,3.48,2.4712;-1.7164,5.5722,1.1713;-2.3305,4.4991,2.3786;-.6827,2.9467,1.2931;-.9083,3.7042,-.2507;-3.9663,1.1931,1.422;-4.5773,1.7762,-.0857;-2.6958,4.3813,-1.3935;-4.2192,3.5735,-1.3223;-2.6447,2.583,.209; 0.000000 2.459217 0.000000 1.584554 1.638318 0.000000 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2.902709 2.949763 0.000000 2.445910 2.469610 2.872001 2.844005 3.250313 3.025744 3.909336 2.427139 2.762436 3.354694 1.573794 2.199164 2.216893 3.453870 1.306387 0.000000 2.496615 3.063516 2.949861 2.500688 3.463001 2.808334 3.982267 3.275270 3.775190 4.100668 2.249012 3.076890 2.492029 4.033480 1.920655 1.070000 0.000000 6.469794 6.044203 7.082721 6.862765 6.832420 7.365406 8.027471 5.339123 4.626922 6.087575 4.879611 4.280191 5.366600 6.691140 5.151731 4.413001 5.090757 0.000000 6.339738 6.447724 7.173790 6.493634 6.755915 7.373581 8.152523 5.756975 5.275836 6.489200 5.244872 4.937664 5.671105 7.258431 5.192929 4.359425 4.763980 1.546450 0.000000 5.875001 6.480767 6.988531 5.940881 6.111658 7.323952 7.879243 5.550546 5.185293 6.085041 5.571357 5.406438 6.176617 7.393051 4.933285 4.399032 4.765467 2.614221 1.543729 0.000000 4.335124 5.158324 5.476640 4.355175 4.673281 5.784214 6.375116 4.341578 4.226722 4.919505 4.339655 4.418176 4.965404 6.144661 3.480114 2.974366 3.253532 3.194833 2.360993 1.608710 0.000000 5.198358 4.532818 5.613217 5.671327 5.683606 5.844323 6.581916 4.041336 3.435993 4.929971 3.283612 2.714582 3.771406 5.174180 3.821132 2.999269 3.763197 1.608398 2.361199 3.196808 2.917067 0.000000 5.864906 5.987501 6.559677 5.898918 6.492954 6.553588 7.598238 5.622510 5.348309 6.485133 4.608073 4.524199 4.801377 6.818864 4.788949 3.699605 3.842595 2.507900 1.523815 2.506597 2.435876 2.432198 0.000000 7.384010 6.722319 7.864202 7.803501 7.786340 8.088586 8.818761 6.136505 5.363515 6.921180 5.475218 4.775985 5.836646 7.264877 6.027250 5.218808 5.882212 1.070000 2.269052 3.538813 4.217113 2.255360 3.067260 0.000000 6.598575 6.251359 7.309700 7.051308 6.795871 7.732837 8.178706 5.322697 4.523675 5.918369 5.313890 4.666648 5.956013 6.886837 5.319297 4.819697 5.590740 1.070000 2.120429 2.610177 3.371687 2.250696 3.360636 1.727897 0.000000 6.501101 7.366620 7.720284 6.419125 6.712510 8.023350 8.590853 6.439495 6.154136 6.915542 6.480452 6.400136 7.043827 8.319318 5.712708 5.197275 5.407317 3.540197 2.267306 1.070000 2.255942 4.218479 3.065613 4.354337 3.526022 0.000000 6.123885 6.607236 7.237797 6.323293 6.204981 7.703480 8.062189 5.502643 5.003749 5.920115 5.853209 5.553851 6.576739 7.461275 5.148320 4.811896 5.350437 2.607880 2.116436 1.070000 2.249961 3.375755 3.358972 3.521527 2.165901 1.728091 0.000000 3.770368 4.854851 5.068722 3.845644 3.901644 5.540520 5.856456 3.839012 3.816276 4.222644 4.375892 4.502538 5.154305 5.856904 3.080046 3.001823 3.366768 3.847699 3.268586 2.260427 1.070000 3.462243 3.477091 4.912533 3.784498 2.824320 2.510612 0.000000 4.416660 5.526489 5.587560 4.186391 4.873928 5.744741 6.497170 4.908440 4.974158 5.501295 4.665484 4.940213 5.134877 6.553394 3.790303 3.176613 3.091169 3.980392 2.882791 2.233520 1.070000 3.640251 2.498005 4.924509 4.307614 2.482957 3.093193 1.734400 0.000000 4.961069 3.964481 5.240866 5.613079 5.338685 5.602515 6.127403 3.388096 2.612026 4.234593 2.960429 2.165985 3.619579 4.489039 3.548289 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5.515876 4.852509 4.506991 3.576059 2.221116 1.101605 2.256772 4.082844 2.890317 4.343526 3.763422 0.000000 6.615050 7.075155 7.613762 6.620257 7.101214 8.014447 8.530300 6.224040 5.826438 6.915953 6.160899 6.043979 6.756858 7.981293 5.392649 5.052737 5.070413 2.820191 2.195311 1.098282 2.228159 3.427119 3.452750 3.760634 2.529672 1.779421 0.000000 4.298206 5.121344 5.444424 4.410854 4.685160 5.975074 6.278979 4.141996 4.022545 4.719097 4.565666 4.750288 5.311489 6.114962 3.158658 3.239620 3.425118 3.401648 2.974982 2.234525 1.098375 2.797547 3.447295 4.481177 3.484248 3.053272 2.438430 0.000000 4.092854 5.121909 5.184331 3.800132 4.739434 5.394588 6.161525 4.619326 4.755724 5.358616 4.291529 4.706193 4.701133 6.181022 3.281788 2.852889 2.444094 4.081526 3.032120 2.264330 1.102813 3.571942 2.908613 5.019438 4.492677 2.517664 3.045339 1.775634 0.000000 4.838648 4.419771 5.401878 5.402622 5.269692 6.093335 6.130663 3.348202 2.589864 4.005175 3.924400 3.565748 4.888348 5.100193 3.337771 3.361086 4.132483 2.227978 2.980499 3.416577 2.803273 1.098427 3.448805 3.046097 2.426155 4.493771 3.509252 2.494970 3.741560 0.000000 5.047911 3.830903 5.119368 5.613839 5.723399 5.631534 5.909968 3.329262 2.488585 4.242819 2.997514 2.240105 3.824397 4.300290 3.589666 3.096106 3.914907 2.255434 3.030290 4.087620 3.577487 1.102117 2.902400 2.508418 3.037244 5.020303 4.506639 3.743740 4.347618 1.779830 0.000000 5.531918 5.461644 5.957324 5.308819 6.480174 5.875628 7.048995 5.490845 5.369171 6.518549 4.037233 4.070985 4.037026 6.284275 4.564555 3.365735 2.927626 3.501928 2.204477 2.718957 2.721413 3.500995 1.095190 3.912382 4.360226 2.706234 3.793557 3.792314 2.727031 4.353398 3.916701 0.000000 5.849971 4.992263 5.929480 5.943446 6.801029 5.965409 6.953164 5.077208 4.675885 6.157048 3.508601 3.057557 3.625657 5.581294 4.656149 3.451626 3.534708 2.718489 2.205334 3.502405 3.502067 2.716508 1.095124 2.712709 3.793163 3.908397 4.362053 4.349715 3.921460 3.789120 2.714228 1.830292 0.000000 4.417107 4.264606 4.991452 4.579893 5.190280 5.318843 5.978967 3.785087 3.474264 4.739905 3.167851 3.078770 3.769178 5.130313 3.069840 2.294304 2.568546 2.255202 1.719201 2.258346 1.539001 1.540523 1.492863 3.054847 3.015564 3.052178 3.023742 2.188789 2.218309 2.193937 2.224109 2.205950 2.206346 0.000000 C14H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;34;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8187,1.4476,-.3007;-2.7802,-1.0218,.1335;-3.6355,.2676,.3765;-2.648,2.2801,.397;-3.3346,1.8398,-1.1911;-3.798,.4551,1.4498;-4.6263,.1474,-.0883;-2.1138,-.6546,-1.199;-1.3421,-1.3696,-1.5171;-2.8204,-.499,-2.0288;-1.5011,-1.0328,1.026;-.9007,-1.9406,.8362;-1.7047,-.9997,2.108;-3.3778,-1.9471,.1766;-1.5651,.6457,-.6086;-.8995,.2943,.5613;-.7118,1.0623,1.3192;2.9912,-1.2644,-.643;3.0476,-.1052,.3562;3.1797,1.3405,-.1238;1.6515,1.4824,-.3191;1.4637,-1.1211,-.8294;2.0534,-.2518,1.4409;3.3399,-2.2278,-.2378;3.5652,-1.0539,-1.5553;3.6349,2.0214,.6129;3.7529,1.4192,-1.0573;1.3423,1.6223,-1.3637;1.1503,2.2588,.2827;1.1676,-.8199,-1.8434;.861,-1.9992,-.5461;2.0285,.5338,2.2036;1.9025,-1.2572,1.848;1.3467,.0525,.1616; 1.6265437 0.4212934 0.3963437 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 0.7225 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.59D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.16D+01 9.58D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.44D+00 1.87D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.70D-02 2.51D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.20D-04 1.78D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.95D-06 1.92D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.70D-08 1.27D-05. 57 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.69D-10 1.24D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.80D-12 9.47D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.45D-14 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.99D-15 Solved reduced A of dimension 779 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.796 -2.446 132.826 5.903 -0.778 121.659 223.842 -4.080 151.287 6.759 -1.439 147.572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C 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 C 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 13 -0.02129 0.04934 0.06132 0.00064 0.00417 -0.00051 0.00179 -0.00754 0.00134 0.00016 0.04956 -0.00035 -0.00007 0.00614 0.09913 -0.11772 0.00101 0.04961 -0.21246 0.04392 -0.05867 -0.05727 0.00289 -0.00420 -0.00079 -0.00431 -0.00069 0.00066 0.00190 0.00093 0.00199 -0.00085 -0.00079 0.20786 -11.96877 27.73441 34.46644 1.43666 9.32343 -1.14616 4.01095 -4.23947 3.00522 0.36558 27.85780 -0.79154 -0.16703 13.72435 55.71918 -66.17124 2.26833 27.88545 -119.42193 24.68498 -32.97966 -32.19052 1.62548 -9.38468 -1.75570 -9.63364 -1.55163 1.47014 4.24606 2.07816 4.45232 -1.89035 -1.76281 116.83907 -4.27075 9.89633 12.29848 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-0.003120 -0.007142 0.005865 -0.006589 0.005616 -0.002776 -0.010461 -0.021100 -0.001576 0.002144 -0.004211 0.000679 -0.000781 -0.001525 0.003148 0.007079 -0.001447 -0.000527 0.000156 -0.214742 0.100955 0.006968 -0.025385 -0.136954 -0.021745 0.018647 0.016869 0.018987 -0.000360 -0.007468 0.000001 -0.006989 -0.002754 0.001625 -0.002578 0.000989 0.010008 0.009673 -0.468058 -0.000693 0.000185 -0.007630 0.002291 -0.002367 -0.001466 -0.001101 0.004182 0.004344 0.001071 -0.011174 -0.000690 -0.002948 0.000919 -0.221851 -0.006384 -0.008565 -0.006591 0.001728 0.005222 -0.012906 0.009657 0.000476 -0.006555 -0.009701 0.005492 0.009814 -0.002726 -0.001793 0.003085 0.002431 -0.004943 0.005194 -0.003645 0.8878 0.0311 0.4591 -0.4601 0.0489 0.8865 -0.0051 0.9983 -0.0577 -0.008 -0.0012 0.0092 -1.072 -0.158 1.23 -0.383 -0.056 0.439 -0.358 -0.053 0.41 1 C 13 0.5769 -0.2955 0.7615 -0.3513 0.7519 0.5579 0.7374 0.5894 -0.3299 -0.0153 -5.0E-4 0.0158 -2.052 -0.062 2.114 -0.732 -0.022 0.754 -0.685 -0.021 0.705 2 C 13 0.4883 -0.1414 0.8612 -0.2643 0.9165 0.3004 0.8317 0.3743 -0.4101 -0.0222 -0.0162 0.0383 -2.973 -2.168 5.141 -1.061 -0.774 1.834 -0.992 -0.723 1.715 3 C 13 0.7595 0.1004 0.6427 -0.4931 -0.5557 0.6694 -0.4244 0.8253 0.3725 -0.003 -0.0023 0.0053 -1.625 -1.218 2.843 -0.58 -0.434 1.014 -0.542 -0.406 0.948 4 H 1 -0.1564 0.2696 0.9502 0.7429 0.6661 -0.0667 -0.6509 0.6955 -0.3045 -0.0039 -0.0031 0.0071 -2.098 -1.679 3.778 -0.749 -0.599 1.348 -0.7 -0.56 1.26 5 H 1 -0.0513 0.9834 0.174 0.8127 -0.0602 0.5795 -0.5804 -0.1712 0.7961 -0.0039 -0.0026 0.0065 -2.084 -1.396 3.48 -0.744 -0.498 1.242 -0.695 -0.466 1.161 6 H 1 4.0E-4 0.7081 0.7061 -0.1375 -0.6994 0.7014 0.9905 -0.0973 0.0971 -0.0037 -0.0017 0.0054 -1.993 -0.89 2.883 -0.711 -0.317 1.029 -0.665 -0.297 0.962 7 H 1 -0.6756 0.7026 -0.2235 0.705 0.5271 -0.4745 0.2156 0.4781 0.8514 -0.0099 0.0021 0.0078 -1.328 0.286 1.042 -0.474 0.102 0.372 -0.443 0.095 0.348 8 C 13 0.9335 -0.1445 0.3282 0.3205 0.7468 -0.5827 -0.1609 0.6491 0.7435 -0.004 -0.0024 0.0064 -2.115 -1.304 3.419 -0.755 -0.465 1.22 -0.706 -0.435 1.141 9 H 1 -0.4647 0.8834 0.06 0.7933 0.4455 -0.4151 0.3934 0.1453 0.9078 -0.0039 -0.0024 0.0063 -2.065 -1.289 3.354 -0.737 -0.46 1.197 -0.689 -0.43 1.119 10 H 1 0.7157 -0.0425 -0.6972 0.6808 0.2656 0.6827 -0.1562 0.9631 -0.219 -0.0243 -0.0136 0.0379 -3.256 -1.826 5.082 -1.162 -0.651 1.813 -1.086 -0.609 1.695 11 C 13 0.6552 0.2876 0.6986 -0.6498 -0.2573 0.7153 -0.3855 0.9225 -0.0183 -0.003 2.0E-4 0.0029 -1.626 0.082 1.544 -0.58 0.029 0.551 -0.543 0.028 0.515 12 H 1 0.9514 0.2325 0.2021 -0.3073 0.7638 0.5676 -0.0224 -0.6021 0.7981 -0.0034 -0.0012 0.0047 -1.832 -0.664 2.496 -0.654 -0.237 0.891 -0.611 -0.221 0.833 13 H 1 0.2927 -0.4169 0.8605 0.7345 -0.4782 -0.4815 0.6123 0.773 0.1662 -0.0021 -0.001 0.0031 -1.122 -0.553 1.675 -0.4 -0.197 0.598 -0.374 -0.184 0.559 14 H 1 0.8115 -0.4538 0.3681 9.0E-4 0.631 0.7758 0.5843 0.6293 -0.5124 -0.2455 -0.2262 0.4717 -32.945 -30.357 63.302 -11.755 -10.832 22.588 -10.989 -10.126 21.115 15 C 13 0.9225 0.0268 -0.3851 0.121 0.9272 0.3544 0.3665 -0.3735 0.8521 -0.1823 0.0769 0.1054 -24.459 10.321 14.139 -8.728 3.683 5.045 -8.159 3.443 4.716 16 C 13 -0.3002 0.6647 0.6842 0.7471 0.6098 -0.2646 0.5931 -0.4317 0.6796 -0.0114 -0.0 0.0115 -6.108 -0.003 6.111 -2.179 -0.001 2.18 -2.037 -0.001 2.038 17 H 1 0.3165 0.8357 0.4489 0.3408 -0.5418 0.7683 0.8852 -0.0903 -0.4563 -0.0339 -0.0103 0.0442 -4.548 -1.387 5.935 -1.623 -0.495 2.118 -1.517 -0.462 1.98 18 C 13 0.9938 -0.011 0.1107 0.0236 0.9933 -0.1127 -0.1087 0.1147 0.9874 -0.8296 0.4139 0.4157 -111.323 55.539 55.784 -39.723 19.818 19.905 -37.133 18.526 18.608 19 C 13 -0.3457 0.8532 -0.3906 0.3469 0.503 0.7916 0.8719 0.1381 -0.4698 -0.0313 -0.0069 0.0382 -4.2 -0.921 5.121 -1.499 -0.329 1.827 -1.401 -0.307 1.708 20 C 13 0.8961 -0.346 -0.2779 0.443 0.6602 0.6065 -0.0264 -0.6666 0.7449 -0.0543 0.0215 0.0328 -7.286 2.884 4.402 -2.6 1.029 1.571 -2.43 0.962 1.468 21 C 13 0.8933 0.36 -0.269 0.4186 -0.4489 0.7895 -0.1635 0.8179 0.5517 -0.0502 0.0222 0.028 -6.74 2.976 3.763 -2.405 1.062 1.343 -2.248 0.993 1.255 22 C 13 0.8042 0.014 -0.5942 0.5943 -0.0363 0.8035 0.0103 0.9992 0.0375 -0.0278 0.012 0.0158 -3.728 1.604 2.124 -1.33 0.572 0.758 -1.244 0.535 0.709 23 C 13 0.1858 0.9146 0.3593 -0.3473 -0.2809 0.8947 0.9192 -0.291 0.2654 -0.014 0.0051 0.0089 -7.449 2.726 4.723 -2.658 0.973 1.685 -2.485 0.909 1.576 24 H 1 0.381 0.5545 0.7398 -0.5772 0.7678 -0.2783 0.7223 0.321 -0.6126 -0.0158 0.0066 0.0092 -8.43 3.517 4.913 -3.008 1.255 1.753 -2.812 1.173 1.639 25 H 1 -0.1608 0.9438 -0.2888 -0.33 0.2243 0.9169 0.9302 0.2427 0.2754 -0.014 0.0053 0.0088 -7.484 2.808 4.676 -2.671 1.002 1.668 -2.496 0.937 1.56 26 H 1 0.3655 -0.5879 0.7216 0.5107 0.7748 0.3725 0.7782 -0.2324 -0.5835 -0.0157 0.0067 0.0091 -8.382 3.551 4.832 -2.991 1.267 1.724 -2.796 1.184 1.612 27 H 1 0.8182 -0.2095 0.5354 -0.382 0.4978 0.7786 0.4296 0.8416 -0.3273 -0.0055 -0.0028 0.0083 -2.938 -1.47 4.407 -1.048 -0.524 1.573 -0.98 -0.49 1.47 28 H 1 0.7365 -0.3567 -0.5748 0.5462 -0.1878 0.8163 0.3991 0.9152 -0.0565 -0.0085 -0.0038 0.0123 -4.525 -2.021 6.546 -1.615 -0.721 2.336 -1.509 -0.674 2.183 29 H 1 0.9507 0.1546 0.2687 -0.1781 -0.4371 0.8816 -0.2537 0.886 0.3881 -0.0075 -0.0011 0.0086 -3.986 -0.605 4.59 -1.422 -0.216 1.638 -1.33 -0.202 1.531 30 H 1 0.7979 0.3857 -0.4632 0.4668 0.0907 0.8797 -0.3813 0.9181 0.1077 -0.0085 -0.004 0.0125 -4.526 -2.123 6.649 -1.615 -0.758 2.372 -1.51 -0.708 2.218 31 H 1 -0.4837 0.4017 0.7776 -0.0731 0.8668 -0.4933 0.8722 0.2955 0.3899 -0.0155 0.0035 0.012 -8.246 1.863 6.383 -2.942 0.665 2.278 -2.751 0.621 2.129 32 H 1 -0.4911 -0.4408 0.7513 0.0931 0.831 0.5484 0.8661 -0.3393 0.3671 -0.0154 0.0035 0.012 -8.23 1.845 6.385 -2.937 0.658 2.278 -2.745 0.615 2.13 33 H 1 -1.22269471e+00 5.06257870e-02 -2.05538301e-01 2.58795755e+02 -2.44624381e+00 1.32826158e+02 5.90328753e+00 -7.77981659e-01 1.21659291e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 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 6 0.020031102 -0.026720008 -0.017225201 -0.010903892 -0.008539382 -0.026329823 -0.019500560 0.016365032 0.025785894 0.002734923 0.010485032 -0.020975322 0.016608500 -0.011102604 0.013870004 0.002418280 0.005816882 -0.021859570 0.002767995 -0.023270479 0.010235834 -0.011284433 -0.017903088 -0.006505935 -0.021589558 0.007372524 0.000474869 0.020083261 -0.007728238 0.006052810 0.011411451 -0.009027329 0.002630802 -0.021191567 0.000099862 0.008454009 -0.002976899 -0.009740008 -0.019644266 -0.008916352 -0.023301727 0.005275537 0.075243355 0.097427527 0.098473025 -0.056546584 -0.004336351 -0.039438434 -0.003485970 0.013376187 -0.022627155 0.031139886 -0.022207162 -0.030767382 -0.001387347 0.000497990 -0.022636197 -0.001853871 -0.038507729 -0.029324668 -0.049090021 0.013482063 0.042420639 0.019168641 0.049710462 0.038572716 0.018275427 -0.028547970 0.059380854 -0.021315340 0.008729527 -0.006515224 0.003410111 -0.005735241 0.021757428 0.004222873 0.022200110 -0.007872927 0.004625687 -0.005023585 0.021796412 0.010470682 -0.013754996 0.014234337 0.010864849 0.004864576 -0.015826312 0.005074027 -0.014165650 0.015959595 -0.011188716 -0.006776389 -0.014615576 0.018549705 0.009361356 -0.005825520 -0.018499762 -0.010260282 -0.004084164 -0.017369885 0.026859090 -0.073301089 0.098473025 0.026117959 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4286 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 3.14D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.92D+01 1.14D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.96D+00 2.12D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.77D-02 2.92D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.46D-04 1.96D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 5.20D-06 2.23D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.23D-08 1.81D-05. 57 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.62D-10 1.47D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.44D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.11D-14 8.77D-09. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 780 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2442 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 3.38D+02 1.23D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 5.73D+01 9.78D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.93D+00 1.87D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.75D-02 2.83D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.40D-04 1.84D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.82D-06 1.94D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.75D-08 1.86D-05. 53 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.58D-10 1.54D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.34D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.05D-14 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2282 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 3.17D+02 1.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 5.10D+01 8.11D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.62D+00 2.08D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.44D-02 3.45D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.17D-04 1.80D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.33D-06 2.08D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.11D-08 1.65D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.16D-10 1.48D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.12D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.83D-14 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.13D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2288 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10245 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.97D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.74D+01 8.12D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.54D+00 2.14D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D-02 3.55D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.41D-04 1.83D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.45D-06 2.15D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.15D-08 1.76D-05. 53 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.24D-10 1.59D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.25D-12 1.19D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.95D-14 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3135 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D+02 9.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.37D+01 9.20D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.57D+00 2.38D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.06D-02 3.30D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.78D-04 1.76D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.89D-06 2.20D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.69D-08 1.50D-05. 53 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.66D-10 1.69D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.65D-12 1.16D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.29D-14 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4209 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.65D+02 9.02D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.08D+01 1.05D+00. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.69D+00 2.66D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-02 2.97D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 5.29D-04 1.92D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 5.68D-06 2.35D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.72D-08 1.56D-05. 53 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 4.44D-10 1.85D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 3.32D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.83D-14 9.01D-09. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 2.55D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3384 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.64D+02 8.84D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.13D+01 9.38D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.59D+00 2.58D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.33D-02 3.17D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 5.10D-04 1.72D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 5.27D-06 2.28D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.30D-08 1.65D-05. 49 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 4.15D-10 1.53D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 3.13D-12 1.50D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.63D-14 1.11D-08. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 2.33D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.24D-14 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3256 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10217 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.61D+02 8.65D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.99D+01 8.64D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.47D+00 2.38D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.83D-02 3.25D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.50D-04 1.72D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.56D-06 2.01D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.48D-08 1.49D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.49D-10 1.24D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.63D-12 1.46D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.22D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3059 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.53D+02 8.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.96D+01 8.34D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.47D+00 2.43D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.83D-02 3.29D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.58D-04 1.74D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.76D-06 2.10D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.75D-08 1.55D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.65D-10 1.30D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.81D-12 1.63D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.29D-14 1.25D-08. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 2.02D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.00D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2899 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.48D+02 8.20D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.87D+01 7.84D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.41D+00 2.39D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.65D-02 3.26D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.46D-04 1.73D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.68D-06 2.13D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.65D-08 1.65D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.57D-10 1.35D-06. 6 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.74D-12 1.64D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.21D-14 1.26D-08. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 1.97D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3419 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.49D+02 8.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.04D+01 9.08D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.55D+00 2.44D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 4.11D-02 3.31D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.86D-04 1.83D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 5.11D-06 2.25D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.19D-08 1.64D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.99D-10 1.41D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 3.10D-12 1.81D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.52D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 771 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3248 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.50D+02 8.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.94D+01 8.56D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.47D+00 2.39D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.83D-02 3.34D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-04 1.76D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.75D-06 2.10D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.77D-08 1.55D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.66D-10 1.36D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.81D-12 1.70D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.29D-14 1.31D-08. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 1.99D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.73D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2870 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.46D+02 8.18D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.84D+01 7.76D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.40D+00 2.38D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.59D-02 3.32D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.43D-04 1.72D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.68D-06 2.19D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.63D-08 1.74D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.57D-10 1.34D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.73D-12 1.65D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.19D-14 1.29D-08. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 1.92D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-14 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2840 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.45D+02 8.16D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.81D+01 7.70D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.37D+00 2.37D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.52D-02 3.38D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.37D-04 1.66D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.65D-06 2.16D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.59D-08 1.70D-05. 51 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.55D-10 1.31D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.72D-12 1.62D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.18D-14 1.27D-08. 1 vectors produced by pass 10 Test12= 2.54D-14 1.00D-09 XBig12= 1.91D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2826 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.42D+02 8.12D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.74D+01 7.87D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.33D+00 2.35D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-02 3.48D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.26D-04 1.56D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.57D-06 2.08D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.48D-08 1.62D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.49D-10 1.28D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.64D-12 1.49D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.13D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.03D-14 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2852 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10224 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.42D+02 8.11D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.72D+01 8.01D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.33D+00 2.35D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.39D-02 3.54D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.26D-04 1.58D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.58D-06 2.03D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.51D-08 1.56D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.52D-10 1.36D-06. 5 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.67D-12 1.48D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.15D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.71D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2817 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.07D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.65D+01 8.37D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.28D+00 2.33D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.29D-02 3.69D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.15D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.51D-06 2.02D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.36D-08 1.45D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.37D-10 1.58D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.54D-12 1.31D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.09D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2883 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10231 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.65D+01 8.46D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.29D+00 2.32D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.30D-02 3.72D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.17D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.54D-06 2.03D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.38D-08 1.49D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.38D-10 1.56D-06. 3 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.54D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.08D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 772 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2887 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.08D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.63D+01 8.50D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.27D+00 2.31D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.27D-02 3.75D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.14D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.54D-06 1.99D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.39D-08 1.47D-05. 53 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.37D-10 1.47D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.51D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.07D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2889 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D+01 8.49D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.28D+00 2.32D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.29D-02 3.74D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.16D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-06 2.01D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.40D-08 1.53D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.36D-10 1.52D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.50D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.05D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.30D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2889 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D+01 8.49D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.28D+00 2.32D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.30D-02 3.73D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.16D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-06 2.02D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.40D-08 1.52D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.37D-10 1.53D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.51D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2890 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D+01 8.49D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.28D+00 2.32D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.30D-02 3.74D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.16D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-06 2.02D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.40D-08 1.52D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.37D-10 1.53D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.51D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2890 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D+01 8.49D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.28D+00 2.32D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.30D-02 3.74D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.16D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-06 2.02D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.40D-08 1.52D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.37D-10 1.53D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.51D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.95D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -544.586269674434 -544.649398359707 -0.063128685273 -544.712376741433 -0.062978381726 -544.738240120082 -0.025863378650 -544.741228657440 -0.002988537357 -544.743474662122 -0.002246004682 -544.744205311582 -0.000730649460 -544.744572346448 -0.000367034866 -544.744773228224 -0.000200881776 -544.744924195195 -0.000150966971 -544.745016797203 -0.000092602008 -544.745048918908 -0.000032121704 -544.745058955380 -0.000010036472 -544.745065337087 -0.000006381708 -544.745067682406 -0.000002345319 -544.745068258198 -0.000000575792 -544.745068345971 -0.000000087773 -544.745068352518 -0.000000006547 -544.745068352756 -0.000000000238 -544.745068352797 -0.000000000040 -544.745068352801 -0.000000000005 -544.745068353 21 0.2890 5.380407564307e+02 -3.108147722395e+03 1.100314411959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025250 LenY= 3220928709 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. 0.2890 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D+01 8.49D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.28D+00 2.32D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.30D-02 3.74D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.16D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-06 2.02D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.40D-08 1.52D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.36D-10 1.53D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.51D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.58D-14 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.198 -7.133 131.870 10.705 -1.642 126.400 216.189 -10.454 152.056 15.079 -4.154 156.207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C 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 C 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 13 0.02164 -0.01839 -0.02990 -0.00032 0.00041 0.00025 -0.00087 0.00200 -0.00118 -0.00055 -0.03964 0.00700 0.00157 0.00023 -0.20872 0.11972 -0.00433 -0.01773 0.05265 -0.01593 0.03826 0.03138 -0.00267 0.00173 0.00018 0.00178 0.00018 -0.00046 -0.00001 -0.00031 -0.00002 0.00038 0.00046 0.00672 12.16558 -10.33590 -16.80690 -0.72589 0.92258 0.56496 -1.93554 1.12329 -2.63518 -1.23951 -22.28362 15.63600 3.50510 0.52120 -117.32271 67.29251 -9.67960 -9.96525 29.59416 -8.95471 21.50553 17.63867 -1.50068 3.87071 0.40425 3.97880 0.40091 -1.03039 -0.03296 -0.68251 -0.04532 0.85310 1.02800 3.77558 4.34098 -3.68811 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1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 188.15650 1109.55595 4283.81110 4553.47545 0.99999 3.3E-4 -0.00465 -2.4E-4 0.99979 0.0206 0.00465 -0.0206 0.99978 asymmetric 1 0.07806 0.02022 0.01902 1.62654 0.42129 0.39634 798664.2 52.19 104.37 136.37 184.74 210.20 248.01 262.24 397.46 468.87 517.56 550.08 650.76 687.90 734.29 803.68 852.20 858.64 1000.40 1082.39 1088.14 1105.26 1115.45 1161.09 1177.45 1209.81 1275.56 1284.09 1305.19 1346.50 1352.46 1365.50 1370.83 1382.01 1385.27 1396.82 1405.36 1411.81 1429.55 1444.93 1499.26 1543.00 1548.34 1599.97 1613.12 1618.66 1627.18 1681.04 1712.83 1715.40 1727.01 1765.77 1787.66 1795.10 1815.18 1818.55 1820.94 1825.09 1838.99 1867.04 1882.79 1895.59 1906.75 1914.11 1923.80 1946.87 2011.93 2082.50 2093.61 2099.88 2106.06 2111.23 2114.70 2128.36 2138.17 2161.05 4375.99 4403.57 4408.09 4410.23 4417.44 4419.16 4421.46 4432.85 4448.88 4473.73 4491.45 4497.23 4518.69 4521.42 4522.15 4535.84 4537.53 4542.69 4554.85 4628.29 0.304195 0.316500 0.317445 0.265290 -544.440873 -544.428568 -544.427624 -544.479779 198.607 50.586 109.769 0.000 0.000 0.000 0.889 2.981 41.602 0.889 2.981 31.449 196.830 44.625 36.719 1 0.594 1.982 5.453 2 0.599 1.967 4.083 3 0.603 1.953 3.559 4 0.611 1.925 2.970 5 0.617 1.907 2.722 6 0.626 1.876 2.409 7 0.630 1.864 2.305 8 0.678 1.717 1.557 9 0.710 1.624 1.280 10 0.734 1.555 1.123 11 0.752 1.508 1.030 12 0.811 1.356 0.789 13 0.835 1.299 0.715 14 0.865 1.227 0.633 15 0.914 1.121 0.527 16 0.950 1.048 0.463 17 0.955 1.039 0.455 0.785738e+18 17.895278 41.205400 0.465091e+04 3.667538 8.444819 0.100000e+01 0.000000 0.000000 0.101445e+09 8.006233 18.435032 0.166536e+07 6.221507 14.325549 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3937 -0.3999 0.4103 0.6952 -88.3892 -86.7819 -85.5584 0.7397 -2.1523 1.1714 -1.4794 0.1279 1.3514 0.7397 -2.1523 1.1714 -14.1336 -3.4184 2.1464 4.1913 2.7416 -10.6956 2.5385 1.5024 4.7027 -0.4641 -3231.3531 -682.5039 -449.8357 13.1718 -22.5901 -1.7903 3.7447 -8.4597 2.1412 -638.1450 -592.4074 -189.9465 1.9260 2.8739 2.3000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -544.7450684 0.288956 0. 0.026194 6.472E-9 1.198E-6 0.3041951 0.3165004 -544.4285679 -544.4276238 -544.4797787 C01 [X(C14H20)] -0.2247612 0.0786491 -0.1345408 0.5043279 -0.436067 0.0625242 0.0189183 0.0031483 -0.0447978 0.1631064 -0.1361683 0.1739521 0.0983446 0.0657723 0.0100789 0.1142851 0.2459587 0.053571 -0.010322 0.0184024 -0.0466382 -0.0835125 0.1034761 -0.0193712 0.0951127 -0.0443149 -0.0044568 0.0184331 -0.040625 0.0989703 -0.0365387 -0.0303766 0.0194547 -0.0921473 -0.0040054 0.0542853 0.1038983 0.0510686 -0.0193286 -0.0994418 0.0691337 -0.0754043 0.0911165 -0.0356473 0.0324821 -0.1391426 0.0445261 -0.0537845 0.019794 -0.0089384 0.0110342 -0.0017705 0.0135793 0.0260687 0.0657359 -0.0783027 -0.145827 0.0130166 0.0469173 -0.0091883 0.1204518 -0.2106668 0.0086303 -0.0083517 0.0210516 0.0352659 -0.0430015 -0.0084886 0.0546769 -0.0589741 -0.0609427 0.0361925 0.2218942 -0.2871296 0.1576066 -0.093628 0.0201495 0.091826 0.0479441 0.0464317 -0.0381675 0.0425476 -0.0138587 -0.005459 0.010001 0.0784493 -0.0939801 0.0528608 -0.0354334 0.082033 -0.0540267 0.0800334 -0.0526834 0.1648934 -0.0207235 0.0785915 -0.0550198 -0.0265711 -0.0401567 0.0070904 -0.0403439 0.0876361 -0.1457829 -0.028541 -0.0038104 0.0440708 0.044259 0.0133916 0.061549 0.0199743 0.0508158 0.0585627 -0.0017744 0.0195073 -0.0016656 -0.0130364 -0.024541 -0.025687 -0.027349 -0.1446484 -0.030046 -0.1248765 -0.0120605 -0.0661569 -0.2199541 -0.0256479 0.0223875 -0.0685997 0.06634 -0.2198601 0.2501636 0.0388413 -0.6481574 0.5194093 -0.3961323 -0.4957488 0.4596984 -0.176633 -0.0350752 -0.1337847 -0.2583919 0.1276278 0.1735967 0.3185722 -0.0851787 0.0624775 -0.0213712 0.0019387 -0.0878219 0.0646631 -0.0538047 -0.0261278 0.0014942 0.0477118 0.0530654 -0.0490447 0.3733722 -0.243168 -0.0241171 -0.059429 0.0779508 0.0177307 -0.1027397 0.1005356 0.0759063 -0.4173076 0.562617 -0.0891136 0.6162268 -0.8792978 0.1633313 0.080463 -0.1031161 0.0621692 0.013792 0.115123 -0.0056324 -0.0887969 0.4476834 -0.0319166 0.0047431 0.0093173 0.0790032 0.3231161 -0.1908518 -0.0515166 -0.0445483 0.0583866 -0.0046948 -0.097606 0.1114327 0.0103178 -0.0153056 0.1144159 0.0059056 -0.0804153 0.3708643 -0.0190999 -0.0362359 -0.0144611 0.0225922 0.1934537 -0.4342964 0.0471806 -0.386281 0.5047391 -0.009577 0.1284613 -0.144145 0.0760529 -0.2090547 0.042932 0.0062897 -0.0552973 0.0547436 -0.0023036 -0.0473292 -0.0252127 0.0431309 0.0491967 0.0019226 -0.0199575 0.0283936 0.004781 -0.0713587 0.057458 -0.1040603 -0.0867502 0.031842 -0.1118027 0.0340681 -0.0326951 -0.1374833 0.0531342 0.0544659 0.1273357 -0.0111154 0.0573513 0.0077057 0.0174507 0.013651 -0.004375 -0.0421624 0.0174474 -0.1333426 -0.0863725 0.0377974 -0.0088963 -0.0267931 0.0322994 0.0417119 0.0536041 -0.0443419 0.0184984 -0.043303 -0.0846607 -0.0624321 0.057989 0.0111756 0.0616956 -0.0028512 0.1309303 -0.003773 -0.0200539 0.0193893 0.0303236 -0.0712951 -0.0028814 0.0530398 0.0270557 -0.0299739 0.0366739 -0.0476792 0.0117508 -0.1129173 -0.0134276 -0.1117813 -0.0718639 0.0020808 -0.011312 -0.0825659 0.0342246 0.0058752 -0.0220556 0.0938072 -0.0158094 0.0420065 0.037711 0.0251774 0.071092 -0.0342205 -0.0273565 -0.0439526 -0.0612654 -0.0674142 0.0144752 -0.0533429 -0.0566941 0.0121831 0.0337763 -0.447244 0.6026639 0.121436 0.5089111 -1.008741 -0.1701616 -0.0088105 0.0056872 -0.0628474 158.2540888|-42.9438821|199.961868|-0.6741261|2.3126308|125.2522566 0.000000872 0.000001379 -0.000001996 0.000001215 0.000000282 -0.000000799 0.000001028 0.000001142 -0.000001778 0.000000105 0.000001836 -0.000002247 0.000001560 0.000001563 -0.000002488 0.000000321 0.000001443 -0.000001860 0.000001761 0.000001279 -0.000002225 0.000001758 0.000000054 -0.000000766 0.000001895 -0.000000547 -0.000000106 0.000002557 0.000000189 -0.000001228 0.000000125 0.000000056 -0.000000090 0.000000286 -0.000000570 0.000000566 -0.000000538 0.000000302 -0.000000151 0.000001666 -0.000000004 -0.000000646 0.000000811 0.000000630 -0.000001063 -0.000000146 0.000000448 -0.000000490 -0.000000936 0.000000885 -0.000000701 -0.000000401 -0.000001503 0.000001967 -0.000001414 -0.000000822 0.000001535 -0.000001519 -0.000000244 0.000000889 -0.000000848 0.000000199 0.000000086 0.000000257 -0.000001067 0.000001182 -0.000001725 -0.000000452 0.000001217 -0.000000551 -0.000001992 0.000002608 -0.000000060 -0.000001700 0.000002067 -0.000002377 0.000000072 0.000000842 -0.000001132 -0.000000504 0.000001048 -0.000000055 0.000000186 -0.000000203 -0.000001267 0.000000796 -0.000000461 0.000000997 -0.000000995 0.000000799 0.000000527 -0.000001258 0.000001301 -0.000002441 0.000000045 0.000000901 -0.000001672 -0.000000822 0.000001644 -0.000000659 -0.000000310 0.000000647 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;34;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5521,-.4834,.3278;-1.6899,-1.5556,-.0066;-.1805,-1.6861,-.4036;1.1467,.1203,-.3727;1.2163,-.8404,1.1304;-.0385,-1.6396,-1.4951;.2086,-2.6585,-.0643;-1.5478,-.9256,1.3853;-2.504,-.6089,1.825;-1.0113,-1.5545,2.1123;-2.366,-.3495,-.7284;-3.4262,-.261,-.4306;-2.3427,-.41,-1.828;-2.2394,-2.5076,-.0911;-.7022,.2181,.8218;-1.4244,.7524,-.2403;-.9,1.3469,-.9961;-4.4716,3.3381,1.5049;-3.5633,4.0218,.4789;-2.3008,4.7641,.9181;-1.4588,3.4661,.9125;-3.6296,2.0422,1.4904;-3.3377,3.1821,-.7171;-5.5204,3.2361,1.1831;-4.4644,3.8541,2.4743;-1.9738,5.5516,.2206;-2.4077,5.2161,1.9134;-1.0982,3.1592,1.9035;-.5979,3.4432,.2236;-3.135,1.8247,2.4468;-4.1569,1.1306,1.1655;-2.7011,3.5981,-1.5053;-4.1954,2.6209,-1.1027;-2.6285,2.5793,.45; Gaussian 16 GINC-N6364 ZW519 ABO_K-TS ES64L-G16RevC.02 96 C1[X(C14H20)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;34;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5521,-.4834,.3278;-1.6899,-1.5556,-.0066;-.1805,-1.6861,-.4036;1.1467,.1203,-.3727;1.2163,-.8404,1.1304;-.0385,-1.6396,-1.4951;.2086,-2.6585,-.0643;-1.5478,-.9256,1.3853;-2.504,-.6089,1.825;-1.0113,-1.5545,2.1123;-2.366,-.3495,-.7284;-3.4262,-.261,-.4306;-2.3427,-.41,-1.828;-2.2394,-2.5076,-.0911;-.7022,.2181,.8218;-1.4244,.7524,-.2403;-.9,1.3469,-.9961;-4.4716,3.3381,1.5049;-3.5633,4.0218,.4789;-2.3008,4.7641,.9181;-1.4588,3.4661,.9125;-3.6296,2.0422,1.4904;-3.3377,3.1821,-.7171;-5.5204,3.2361,1.1831;-4.4643,3.8541,2.4743;-1.9738,5.5516,.2206;-2.4077,5.2161,1.9134;-1.0982,3.1592,1.9035;-.5979,3.4432,.2236;-3.135,1.8247,2.4468;-4.1569,1.1306,1.1655;-2.7011,3.5981,-1.5053;-4.1954,2.6209,-1.1027;-2.6285,2.5793,.45; ABO_K-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 34 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 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 12.0000000 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 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 3.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "ABO_K-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 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 30 16 17 34 19 22 24 25 20 23 21 26 27 28 29 34 30 31 34 32 33 34 1.5869 1.0994 1.1012 1.5197 1.5662 1.5344 1.5598 1.1023 1.1016 1.101 1.0991 1.1009 1.5299 1.1048 1.1015 1.5294 3.5657 1.3911 1.0953 2.2943 1.5314 1.5455 1.1017 1.0982 1.529 1.4787 1.5472 1.1016 1.0983 1.0984 1.1028 1.539 1.0984 1.1021 1.5405 1.0952 1.0951 1.4929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A75 A76 A77 A78 A79 A80 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 11 1 1 8 11 11 11 15 15 17 19 19 19 22 22 24 18 18 20 19 19 19 21 21 26 20 20 20 28 28 29 18 18 18 30 30 31 19 19 19 32 32 33 12 16 16 16 21 21 22 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 12 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 34 34 34 34 34 34 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 30 8 16 16 15 17 34 17 34 34 22 24 25 24 25 25 20 23 23 21 26 27 26 27 27 28 29 34 29 34 34 30 31 34 31 34 34 32 33 34 33 34 34 22 21 22 23 22 23 23 111.8462 111.6368 96.8126 108.4307 113.582 114.2401 100.0722 111.3953 112.891 98.1893 118.0534 114.5971 105.3626 111.4182 111.3558 111.8329 109.6337 107.2854 113.6153 114.181 91.3754 108.9334 114.3803 113.638 110.6806 114.225 98.1964 107.0878 116.5546 110.1906 100.7223 103.3472 110.9556 106.3469 106.6531 117.7484 110.2812 119.1301 110.4008 91.527 92.5741 114.2205 112.1885 115.9945 113.4933 107.9173 120.9328 112.263 112.4636 92.3499 114.2183 112.3151 115.839 113.6753 107.9711 114.1934 116.3976 94.0677 107.5437 111.0776 113.1808 113.7771 115.8223 93.9046 107.9602 111.3773 113.5877 117.0691 117.1489 70.6969 113.363 116.0914 116.13 51.4237 98.6514 105.4651 109.6129 119.4614 111.3039 111.1033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 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 13 16 2 2 2 12 12 12 13 13 13 11 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 24 24 25 25 19 19 19 24 24 24 25 25 25 18 18 18 23 23 23 18 18 18 20 20 20 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 29 18 31 34 18 18 18 30 30 30 31 31 31 19 19 19 32 32 32 33 33 33 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 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 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 22 22 22 23 23 23 23 23 23 23 23 23 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 12 12 12 16 16 16 16 16 16 16 16 16 30 16 16 16 16 16 16 34 34 34 34 34 34 34 34 34 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 30 30 30 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 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 30 30 30 15 17 34 15 17 34 15 17 34 22 11 17 34 11 17 34 21 22 23 21 22 23 21 22 23 20 23 20 23 20 23 30 31 34 30 31 34 30 31 34 21 26 27 21 26 27 32 33 34 32 33 34 28 29 34 28 29 34 28 29 34 16 22 23 16 22 23 16 22 23 12 12 12 16 21 23 16 21 23 16 21 23 16 21 22 16 21 22 16 21 22 -126.9849 -5.5141 114.227 111.3155 -127.2137 -7.4727 -8.1705 113.3003 -126.9587 45.3213 -68.2955 162.7768 49.16 -72.1329 174.2503 -30.4552 -151.656 89.4772 72.5462 -48.6546 -167.5214 -156.8602 81.939 -36.9278 172.2195 -62.0129 54.7584 58.6482 -175.5842 -58.8129 -64.9386 60.829 177.6002 -179.3038 59.749 -56.8144 -75.0539 163.9989 47.4356 50.9923 -69.9549 173.4817 -64.8461 52.0676 178.3575 -64.7288 52.3975 169.3112 88.6131 -146.2958 -22.4264 -14.9343 122.0775 -134.8307 103.1563 -119.8319 -16.74 -134.5822 2.4297 105.5215 115.379 88.0379 -48.2678 -152.1431 -23.6744 -159.9801 96.1447 178.191 54.2539 -65.4274 60.5843 -63.3528 176.966 -61.3853 174.6776 54.9964 -85.7696 50.8375 154.1445 -69.2484 30.9288 167.5359 115.0167 -119.0015 -0.4074 -126.376 -0.3941 118.2 -0.5619 125.42 -115.9859 85.2888 -154.925 -31.5363 -51.2402 68.546 -168.0653 179.7413 40.0524 -70.1177 -39.8771 -179.566 70.2639 -114.4912 119.2149 0.7993 127.0818 0.7879 -117.6277 1.1628 -125.1311 116.4533 163.2047 -83.4839 48.1323 -78.9087 34.4026 166.0189 42.1861 155.4974 -72.8863 170.1694 40.1402 -85.213 -167.3626 83.0321 -48.6716 75.2056 -34.3997 -166.1034 -46.9516 -156.5568 71.7395 -175.738 -67.6573 68.0977 -64.3084 43.7724 179.5273 72.7494 -179.1699 -43.415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05616 0.00103 0.00210 0.00387 0.00447 0.00525 0.00804 0.01146 0.01443 0.01600 0.01736 0.01972 0.02071 0.02145 0.02276 0.02315 0.02433 0.02813 0.02951 0.03149 0.03308 0.03451 0.03645 0.03702 0.03820 0.03935 0.03950 0.04048 0.04106 0.04259 0.04388 0.04454 0.04476 0.04561 0.04590 0.04848 0.04957 0.05174 0.05198 0.05563 0.05798 0.05932 0.06125 0.06148 0.06158 0.06308 0.06574 0.06824 0.07256 0.07345 0.07592 0.08000 0.08591 0.09376 0.09577 0.09715 0.10140 0.10831 0.14640 0.16165 0.19274 0.19538 0.20078 0.20451 0.20938 0.22046 0.22792 0.23319 0.23557 0.24120 0.25955 0.27708 0.28334 0.29176 0.31049 0.31904 0.32640 0.33540 0.33666 0.33684 0.33751 0.33801 0.33819 0.33921 0.33981 0.34100 0.34159 0.34487 0.34594 0.34688 0.34773 0.34809 0.35026 0.35429 0.35491 0.35844 R20 R18 A70 D138 D142 1 0.66730 -0.16493 -0.15442 -0.12862 0.12799 D117 D129 D120 D99 D101 Angle between quadratic step and forces= 72.83 degrees. 1 2 0.00000307 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.99876 2.07763 2.08105 2.87173 2.95972 2.89968 2.94757 2.08313 2.08177 2.08061 2.07691 2.08031 2.89103 2.08773 2.08148 2.89007 6.73829 2.62873 2.06980 4.33561 2.89401 2.92052 2.08199 2.07535 2.88943 2.79425 2.92376 2.08173 2.07545 2.07563 2.08401 2.90829 2.07573 2.08270 2.91117 2.06961 2.06948 2.82110 1.95208 1.94843 1.68970 1.89247 1.98238 1.99387 1.74659 1.94422 1.97032 1.71373 2.06042 2.00010 1.83892 1.94461 1.94352 1.95185 1.91347 1.87248 1.98296 1.99283 1.59480 1.90125 1.99631 1.98336 1.93174 1.99360 1.71385 1.86903 2.03426 1.92319 1.75794 1.80375 1.93654 1.85610 1.86145 2.05510 1.92477 2.07921 1.92686 1.59745 1.61572 1.99352 1.95806 2.02449 1.98083 1.88351 2.11068 1.95936 1.96286 1.61181 1.99348 1.96027 2.02177 1.98401 1.88445 1.99305 2.03152 1.64179 1.87699 1.93867 1.97538 1.98579 2.02148 1.63894 1.88426 1.94390 1.98248 2.04324 2.04463 1.23389 1.97856 2.02618 2.02685 0.89751 1.72179 1.84071 1.91311 2.08500 1.94262 1.93912 -2.21630 -0.09624 1.99364 1.94282 -2.22030 -0.13042 -0.14260 1.97746 -2.21585 0.79101 -1.19198 2.84099 0.85800 -1.25896 3.04124 -0.53154 -2.64690 1.56167 1.26617 -0.84918 -2.92380 -2.73773 1.43011 -0.64451 3.00580 -1.08233 0.95571 1.02360 -3.06452 -1.02648 -1.13339 1.06167 3.09971 -3.12944 1.04282 -0.99160 -1.30994 2.86232 0.82791 0.88998 -1.22094 3.02783 -1.13178 0.90875 3.11293 -1.12973 0.91451 2.95504 1.54659 -2.55334 -0.39141 -0.26065 2.13065 -2.35324 1.80042 -2.09146 -0.29217 -2.34890 0.04241 1.84170 2.01374 1.53655 -0.84243 -2.65540 -0.41320 -2.79218 1.67804 3.11002 0.94691 -1.14192 1.05740 -1.10572 3.08864 -1.07137 3.04870 0.95987 -1.49696 0.88728 2.69033 -1.20861 0.53981 2.92405 2.00742 -2.07697 -0.00711 -2.20568 -0.00688 2.06298 -0.00981 2.18899 -2.02434 1.48857 -2.70395 -0.55041 -0.89431 1.19635 -2.93329 3.13708 0.69905 -1.22379 -0.69599 -3.13402 1.22634 -1.99825 2.08069 0.01395 2.21800 0.01375 -2.05299 0.02030 -2.18395 2.03249 2.84846 -1.45707 0.84007 -1.37722 0.60044 2.89758 0.73629 2.71394 -1.27211 2.97002 0.70058 -1.48725 -2.92103 1.44918 -0.84948 1.31258 -0.60039 -2.89905 -0.81946 -2.73243 1.25209 -3.06721 -1.18084 1.18853 -1.12239 0.76397 3.13334 1.26972 -3.12710 -0.75773 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.99876 2.07763 2.08105 2.87173 2.95972 2.89968 2.94757 2.08313 2.08177 2.08061 2.07691 2.08031 2.89103 2.08773 2.08148 2.89007 6.73828 2.62873 2.06980 4.33561 2.89401 2.92052 2.08199 2.07535 2.88943 2.79425 2.92376 2.08173 2.07545 2.07563 2.08401 2.90829 2.07573 2.08270 2.91117 2.06961 2.06948 2.82110 1.95208 1.94843 1.68970 1.89247 1.98238 1.99387 1.74659 1.94422 1.97032 1.71373 2.06042 2.00010 1.83892 1.94461 1.94352 1.95185 1.91347 1.87248 1.98296 1.99283 1.59480 1.90125 1.99631 1.98336 1.93174 1.99360 1.71385 1.86903 2.03426 1.92319 1.75794 1.80375 1.93654 1.85610 1.86145 2.05510 1.92477 2.07921 1.92686 1.59745 1.61572 1.99352 1.95806 2.02449 1.98083 1.88351 2.11068 1.95936 1.96286 1.61181 1.99348 1.96027 2.02177 1.98401 1.88445 1.99305 2.03152 1.64179 1.87699 1.93867 1.97538 1.98579 2.02148 1.63894 1.88426 1.94390 1.98248 2.04324 2.04463 1.23389 1.97856 2.02618 2.02685 0.89752 1.72179 1.84071 1.91311 2.08499 1.94262 1.93912 -2.21630 -0.09624 1.99364 1.94282 -2.22030 -0.13042 -0.14260 1.97746 -2.21585 0.79101 -1.19198 2.84099 0.85800 -1.25896 3.04124 -0.53154 -2.64690 1.56167 1.26617 -0.84918 -2.92380 -2.73773 1.43011 -0.64451 3.00580 -1.08233 0.95571 1.02360 -3.06452 -1.02648 -1.13339 1.06167 3.09971 -3.12944 1.04282 -0.99160 -1.30994 2.86232 0.82791 0.88998 -1.22094 3.02783 -1.13178 0.90875 3.11293 -1.12973 0.91451 2.95504 1.54659 -2.55334 -0.39141 -0.26065 2.13065 -2.35324 1.80042 -2.09146 -0.29217 -2.34890 0.04241 1.84170 2.01374 1.53655 -0.84243 -2.65540 -0.41320 -2.79218 1.67804 3.11001 0.94690 -1.14193 1.05739 -1.10572 3.08863 -1.07138 3.04869 0.95986 -1.49696 0.88728 2.69033 -1.20861 0.53981 2.92405 2.00742 -2.07697 -0.00711 -2.20568 -0.00688 2.06298 -0.00981 2.18899 -2.02434 1.48857 -2.70395 -0.55041 -0.89431 1.19635 -2.93329 3.13708 0.69905 -1.22379 -0.69599 -3.13402 1.22634 -1.99825 2.08069 0.01395 2.21800 0.01375 -2.05299 0.02030 -2.18395 2.03249 2.84846 -1.45707 0.84007 -1.37722 0.60044 2.89758 0.73629 2.71394 -1.27211 2.97001 0.70058 -1.48725 -2.92103 1.44918 -0.84948 1.31258 -0.60039 -2.89905 -0.81946 -2.73243 1.25209 -3.06721 -1.18084 1.18853 -1.12239 0.76397 3.13334 1.26972 -3.12710 -0.75773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000011 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.627131e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 30 16 17 34 19 22 24 25 20 23 21 26 27 28 29 34 30 31 34 32 33 34 1.5869 1.0994 1.1012 1.5197 1.5662 1.5344 1.5598 1.1023 1.1016 1.101 1.0991 1.1009 1.5299 1.1048 1.1015 1.5294 3.5657 1.3911 1.0953 2.2943 1.5314 1.5455 1.1017 1.0982 1.529 1.4787 1.5472 1.1016 1.0983 1.0984 1.1028 1.539 1.0984 1.1021 1.5405 1.0952 1.0951 1.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 A79 A80 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 11 1 1 8 11 11 11 15 15 17 19 19 19 22 22 24 18 18 20 19 19 19 21 21 26 20 20 20 28 28 29 18 18 18 30 30 31 19 19 19 32 32 33 12 16 16 16 21 21 22 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 12 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 34 34 34 34 34 34 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 30 8 16 16 15 17 34 17 34 34 22 24 25 24 25 25 20 23 23 21 26 27 26 27 27 28 29 34 29 34 34 30 31 34 31 34 34 32 33 34 33 34 34 22 21 22 23 22 23 23 111.8462 111.6368 96.8126 108.4307 113.582 114.2401 100.0722 111.3953 112.891 98.1893 118.0534 114.5971 105.3626 111.4182 111.3558 111.8329 109.6337 107.2854 113.6153 114.181 91.3754 108.9334 114.3803 113.638 110.6806 114.225 98.1964 107.0878 116.5546 110.1906 100.7223 103.3472 110.9556 106.3469 106.6531 117.7484 110.2812 119.1301 110.4008 91.527 92.5741 114.2205 112.1885 115.9945 113.4933 107.9173 120.9328 112.263 112.4636 92.3499 114.2183 112.3151 115.839 113.6753 107.9711 114.1934 116.3976 94.0677 107.5437 111.0776 113.1808 113.7771 115.8223 93.9046 107.9602 111.3773 113.5877 117.0691 117.1489 70.6969 113.363 116.0914 116.13 51.4237 98.6514 105.4651 109.6129 119.4614 111.3039 111.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 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 13 16 2 2 2 12 12 12 13 13 13 11 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 22 22 24 24 25 25 19 19 19 24 24 24 25 25 25 18 18 18 23 23 23 18 18 18 20 20 20 19 19 19 26 26 26 27 27 27 20 20 20 28 28 28 29 29 29 18 31 34 18 18 18 30 30 30 31 31 31 19 19 19 32 32 32 33 33 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 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 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 22 22 22 23 23 23 23 23 23 23 23 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 12 12 12 16 16 16 16 16 16 16 16 16 30 16 16 16 16 16 16 34 34 34 34 34 34 34 34 34 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 34 34 34 34 34 34 34 34 34 30 30 30 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 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 30 30 30 15 17 34 15 17 34 15 17 34 22 11 17 34 11 17 34 21 22 23 21 22 23 21 22 23 20 23 20 23 20 23 30 31 34 30 31 34 30 31 34 21 26 27 21 26 27 32 33 34 32 33 34 28 29 34 28 29 34 28 29 34 16 22 23 16 22 23 16 22 23 12 12 12 16 21 23 16 21 23 16 21 23 16 21 22 16 21 22 16 21 -126.9849 -5.5141 114.227 111.3155 -127.2137 -7.4727 -8.1705 113.3003 -126.9587 45.3213 -68.2955 162.7768 49.16 -72.1329 174.2503 -30.4552 -151.656 89.4772 72.5462 -48.6546 -167.5214 -156.8602 81.939 -36.9278 172.2195 -62.0129 54.7584 58.6482 -175.5842 -58.8129 -64.9386 60.829 177.6002 -179.3038 59.749 -56.8144 -75.0539 163.9989 47.4356 50.9923 -69.9549 173.4817 -64.8461 52.0676 178.3575 -64.7288 52.3975 169.3112 88.6131 -146.2958 -22.4264 -14.9343 122.0775 -134.8307 103.1563 -119.8319 -16.74 -134.5822 2.4297 105.5215 115.379 88.0379 -48.2678 -152.1431 -23.6744 -159.9801 96.1447 178.191 54.2539 -65.4274 60.5843 -63.3528 176.966 -61.3853 174.6776 54.9964 -85.7696 50.8375 154.1445 -69.2484 30.9288 167.5359 115.0167 -119.0015 -0.4074 -126.376 -0.3941 118.2 -0.5619 125.42 -115.9859 85.2888 -154.925 -31.5363 -51.2402 68.546 -168.0653 179.7413 40.0524 -70.1177 -39.8771 -179.566 70.2639 -114.4912 119.2149 0.7993 127.0818 0.7879 -117.6277 1.1628 -125.1311 116.4533 163.2047 -83.4839 48.1323 -78.9087 34.4026 166.0189 42.1861 155.4974 -72.8863 170.1694 40.1402 -85.213 -167.3626 83.0321 -48.6716 75.2056 -34.3997 -166.1034 -46.9516 -156.5568 71.7395 -175.738 -67.6573 68.0977 -64.3084 43.7724 179.5273 72.7494 -179.1699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 296 A 296 490 310 52 52 925.0775770521 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0300914004 0.000000 2.507608 0.000000 1.586875 1.566217 0.000000 1.099437 3.314993 2.241734 0.000000 1.101245 3.201631 2.240451 1.785239 0.000000 2.237969 2.224852 1.101628 2.400301 3.017693 0.000000 2.236713 2.196381 1.101010 2.949058 2.397591 1.773862 0.000000 2.392329 1.534445 2.376587 3.383009 2.777103 3.329333 2.861675 0.000000 3.405393 2.216662 3.394942 4.323076 3.791617 4.261899 3.889511 1.099054 0.000000 2.603000 2.224918 2.652821 3.692823 2.536931 3.737218 2.728438 1.100853 1.790236 0.000000 3.106248 1.559787 2.582317 3.561773 4.065588 2.769365 3.521550 2.338655 2.570255 3.370035 0.000000 4.056025 2.206945 3.544881 4.589115 4.932048 3.809224 4.369693 2.695884 2.461553 3.737861 1.104778 0.000000 3.610041 2.248573 2.886530 3.817666 4.647947 2.632843 3.830862 3.350074 3.661930 4.313746 1.101469 1.774513 0.000000 3.473442 1.102347 2.238606 4.295365 4.026551 2.751070 2.452749 2.271714 2.710409 2.696588 2.253769 2.563404 2.725286 0.000000 1.519656 2.192647 2.323713 2.203391 2.212747 3.042897 3.144752 1.529865 2.221834 2.214252 2.343786 3.036092 3.179096 3.259613 0.000000 2.399266 2.334963 2.742283 2.650986 3.374761 3.035903 3.785765 2.339546 2.698871 3.320713 1.529359 2.251699 2.171404 3.363561 1.391061 0.000000 2.685420 3.166675 3.172978 2.466246 3.712824 3.148063 4.259215 3.354850 3.788967 4.253550 2.257968 3.047362 2.420713 4.179671 2.148975 1.095293 0.000000 6.420822 5.828451 6.877396 6.741325 7.067671 7.309570 7.766986 5.171271 4.421825 6.023306 4.797879 4.218086 5.448749 6.457679 4.940597 4.360870 4.793354 0.000000 6.103784 5.903656 6.693455 6.175060 6.849061 6.955018 7.690853 5.418557 4.937354 6.346343 4.690359 4.380429 5.143218 6.686582 4.771975 3.972569 4.052626 1.531445 0.000000 6.002009 6.416216 6.917241 5.925965 6.620068 7.207590 7.896721 5.758328 5.452798 6.558501 5.372586 5.323278 5.857881 7.341655 4.819903 4.266652 4.159814 2.662811 1.529022 0.000000 4.470387 5.110414 5.469157 4.431157 5.074398 5.820823 6.422291 4.418016 4.304758 5.181372 4.251425 4.423326 4.828644 6.107495 3.336258 2.948663 2.906214 3.073216 2.219392 1.547188 0.000000 5.021628 4.352920 5.420700 5.475226 5.649893 5.946848 6.264644 3.626690 2.899529 4.492065 3.498621 3.006080 4.322221 5.013431 3.513404 3.085767 3.757237 1.545470 2.224048 3.082530 2.659680 0.000000 5.445979 5.066221 5.810846 5.440925 6.350816 5.893990 6.864110 4.949506 4.639962 5.987798 3.662890 3.456126 3.889426 5.828456 4.254374 3.129189 3.064022 2.499513 1.478652 2.500416 2.503319 2.501587 0.000000 7.172226 6.248850 7.433687 7.521890 7.874181 7.809985 8.314046 5.756895 4.928924 6.644168 5.143964 4.383942 5.697239 6.736310 5.696793 4.997181 5.446616 1.101743 2.223410 3.573660 4.077102 2.257179 2.894456 0.000000 6.970374 6.566403 7.571517 7.316497 7.490913 8.094760 8.408051 5.704200 4.917625 6.427117 5.686036 5.142985 6.418269 7.211296 5.486828 5.121643 5.570853 1.098229 2.195853 2.816173 3.409299 2.224365 3.450538 1.778882 0.000000 6.543162 7.116529 7.482636 6.291983 7.201503 7.642136 8.500021 6.594848 6.387999 7.416293 5.989769 6.026546 6.314548 8.069548 5.515876 4.852509 4.506991 3.576059 2.221116 1.101605 2.256772 4.082844 2.890317 4.343526 3.763422 0.000000 6.615050 7.075155 7.613762 6.620257 7.101214 8.014447 8.530300 6.224040 5.826438 6.915953 6.160899 6.043979 6.756858 7.981293 5.392649 5.052737 5.070413 2.820191 2.195311 1.098282 2.228159 3.427119 3.452750 3.760634 2.529672 1.779421 0.000000 4.298206 5.121344 5.444424 4.410854 4.685160 5.975074 6.278979 4.141996 4.022545 4.719097 4.565666 4.750288 5.311489 6.114962 3.158658 3.239620 3.425118 3.401648 2.974982 2.234525 1.098375 2.797547 3.447295 4.481177 3.484248 3.053272 2.438430 0.000000 4.092854 5.121909 5.184331 3.800132 4.739434 5.394588 6.161525 4.619326 4.755724 5.358616 4.291529 4.706193 4.701133 6.181022 3.281788 2.852889 2.444094 4.081526 3.032120 2.264330 1.102813 3.571942 2.908613 5.019438 4.492677 2.517664 3.045339 1.775634 0.000000 4.838648 4.419771 5.401878 5.402622 5.269692 6.093335 6.130663 3.348202 2.589864 4.005175 3.924400 3.565748 4.888348 5.100193 3.337771 3.361086 4.132483 2.227978 2.980499 3.416577 2.803273 1.098427 3.448805 3.046097 2.426155 4.493771 3.509252 2.494970 3.741560 0.000000 5.047911 3.830903 5.119368 5.613839 5.723399 5.631534 5.909968 3.329262 2.488585 4.242819 2.997514 2.240105 3.824397 4.300290 3.589666 3.096106 3.914907 2.255434 3.030290 4.087620 3.577487 1.102117 2.902400 2.508418 3.037244 5.020303 4.506639 3.743740 4.347618 1.779830 0.000000 5.531918 5.461644 5.957324 5.308819 6.480174 5.875628 7.048995 5.490845 5.369171 6.518549 4.037233 4.070985 4.037026 6.284275 4.564555 3.365735 2.927626 3.501928 2.204477 2.718957 2.721413 3.500995 1.095190 3.912382 4.360226 2.706234 3.793557 3.792314 2.727031 4.353398 3.916701 0.000000 5.849971 4.992263 5.929480 5.943446 6.801029 5.965409 6.953164 5.077208 4.675885 6.157048 3.508601 3.057557 3.625657 5.581294 4.656149 3.451626 3.534708 2.718489 2.205334 3.502405 3.502067 2.716508 1.095124 2.712709 3.793163 3.908397 4.362053 4.349715 3.921460 3.789120 2.714228 1.830292 0.000000 4.417107 4.264606 4.991452 4.579893 5.190280 5.318843 5.978967 3.785087 3.474264 4.739905 3.167851 3.078770 3.769178 5.130313 3.069840 2.294304 2.568546 2.255202 1.719201 2.258346 1.539001 1.540523 1.492863 3.054847 3.015564 3.052178 3.023742 2.188789 2.218309 2.193937 2.224109 2.205950 2.206346 0.000000 C14H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;34;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8187,1.4476,-.3007;-2.7802,-1.0218,.1335;-3.6355,.2676,.3765;-2.648,2.2801,.397;-3.3346,1.8398,-1.1911;-3.798,.4551,1.4498;-4.6263,.1474,-.0883;-2.1138,-.6546,-1.199;-1.3421,-1.3696,-1.5171;-2.8204,-.499,-2.0288;-1.5011,-1.0328,1.026;-.9007,-1.9406,.8362;-1.7047,-.9997,2.108;-3.3778,-1.9471,.1766;-1.5651,.6457,-.6086;-.8995,.2943,.5613;-.7118,1.0623,1.3192;2.9912,-1.2644,-.643;3.0476,-.1052,.3562;3.1797,1.3405,-.1238;1.6515,1.4824,-.3191;1.4637,-1.1211,-.8294;2.0534,-.2518,1.4409;3.3399,-2.2278,-.2378;3.5652,-1.0539,-1.5553;3.6349,2.0214,.6129;3.7529,1.4192,-1.0573;1.3423,1.6223,-1.3637;1.1503,2.2588,.2827;1.1676,-.8199,-1.8434;.861,-1.9992,-.5461;2.0285,.5338,2.2036;1.9025,-1.2572,1.848;1.3467,.0525,.1616; 1.6265437 0.4212934 0.3963437 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -544.745068352791 -544.745068353 1 0.2890 5.380407565779e+02 -3.108147720994e+03 1.100314410412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025250 LenY= 3220928709 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. 0.2890 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10238 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.40D+02 8.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.64D+01 8.49D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.28D+00 2.32D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.30D-02 3.74D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.16D-04 1.57D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.55D-06 2.02D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.40D-08 1.52D-05. 52 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 3.36D-10 1.53D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 2.51D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.46D-14 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.198 -7.133 131.870 10.705 -1.642 126.400 216.189 -10.454 152.056 15.079 -4.154 156.207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C 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 C 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 13 0.02164 -0.01839 -0.02990 -0.00032 0.00041 0.00025 -0.00087 0.00200 -0.00118 -0.00055 -0.03964 0.00700 0.00157 0.00023 -0.20872 0.11972 -0.00433 -0.01773 0.05265 -0.01593 0.03826 0.03138 -0.00267 0.00173 0.00018 0.00178 0.00018 -0.00046 -0.00001 -0.00031 -0.00002 0.00038 0.00046 0.00672 12.16554 -10.33587 -16.80687 -0.72588 0.92259 0.56495 -1.93555 1.12329 -2.63518 -1.23951 -22.28362 15.63600 3.50510 0.52119 -117.32273 67.29251 -9.67962 -9.96527 29.59418 -8.95473 21.50552 17.63866 -1.50062 3.87072 0.40427 3.97881 0.40092 -1.03038 -0.03295 -0.68250 -0.04531 0.85307 1.02798 3.77558 4.34097 -3.68809 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0.42129 0.39634 798664.2 52.19 104.37 136.37 184.74 210.20 248.01 262.24 397.46 468.87 517.56 550.08 650.76 687.90 734.29 803.68 852.20 858.64 1000.40 1082.39 1088.14 1105.26 1115.45 1161.09 1177.45 1209.81 1275.56 1284.09 1305.19 1346.50 1352.46 1365.50 1370.83 1382.01 1385.27 1396.82 1405.36 1411.81 1429.55 1444.93 1499.26 1543.00 1548.34 1599.97 1613.12 1618.66 1627.18 1681.04 1712.83 1715.40 1727.01 1765.77 1787.66 1795.10 1815.18 1818.55 1820.94 1825.09 1838.99 1867.04 1882.79 1895.59 1906.75 1914.11 1923.80 1946.87 2011.93 2082.50 2093.61 2099.88 2106.06 2111.23 2114.70 2128.36 2138.17 2161.05 4375.99 4403.57 4408.09 4410.23 4417.44 4419.16 4421.46 4432.85 4448.88 4473.73 4491.45 4497.23 4518.69 4521.42 4522.15 4535.84 4537.53 4542.69 4554.85 4628.29 0.304195 0.316500 0.317445 0.265290 -544.440873 -544.428568 -544.427624 -544.479779 198.607 50.586 109.769 0.000 0.000 0.000 0.889 2.981 41.602 0.889 2.981 31.449 196.830 44.625 36.719 1 0.594 1.982 5.453 2 0.599 1.967 4.083 3 0.603 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -544.7450684 0.288956 0. 0.026194 1.211E-9 1.198E-6 0.3041951 0.3165004 -544.4285679 -544.4276238 -544.4797787 -0.8665321,-0.5643961,1.4309282,1.0196637,-1.2443474,0.7675509 C01 [X(C14H20)] -0.2247614 0.0786488 -0.1345404 0.5043278 -0.436067 0.0625241 0.0189183 0.0031482 -0.0447979 0.1631064 -0.1361683 0.1739521 0.0983447 0.0657722 0.0100789 0.114285 0.2459588 0.053571 -0.010322 0.0184023 -0.0466382 -0.0835125 0.1034761 -0.0193712 0.0951127 -0.0443149 -0.0044567 0.0184331 -0.040625 0.0989703 -0.0365386 -0.0303766 0.0194547 -0.0921473 -0.0040054 0.0542852 0.1038983 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