Gaussian 16 GINC-N7363 ZW519 G-TS-cyclooctyne-fo-2_00_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 53 53 306 (5D, 7F) def2SVP 102 102 102 102 102 102 102 102 102 C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2251,.2649,-.1379;.7788,1.6238,-.4277;.6607,-.8654,.2036;2.1812,1.8626,.1312;.787,1.7641,-1.5247;.0988,2.4016,-.0416;1.6869,-1.8413,.5902;3.3181,1.0163,-.4701;2.4188,2.9261,-.0369;2.1585,1.7277,1.2262;3.0429,-1.5878,-.0874;1.8151,-1.8123,1.6872;1.3664,-2.8707,.3552;3.7491,-.2716,.2573;3.0855,.7803,-1.5241;4.21,1.6619,-.5085;3.7086,-2.4202,.1967;2.9146,-1.6582,-1.1812;3.7069,-.107,1.3492;4.8163,-.4226,.027;-1.6021,.2939,-.3971;-2.1317,.9219,.9077;-3.655,-.002,-.5053;-1.8759,-1.2031,-.5606;-1.5876,.9455,-1.2777;-3.6235,1.0258,.5948;-1.9129,.2342,1.7408;-1.6481,1.8793,1.1509;-3.3407,-1.415,-.1648;-4.1338,.2159,-1.4647;-1.7071,-1.4867,-1.6107;-1.0617,-1.7125,.0619;-3.873,2.0205,.1962;-4.3075,.8182,1.4398;-3.4756,-1.6546,.9024;-3.8626,-2.1692,-.7674; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9679793.1.houk_pod_xgold.q/Gau-13872.inp" -scrdir="/work/9679793.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 G-TS-cyclooctyne-fo-2_00_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 2 2 2 3 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 23 24 24 24 26 26 29 29 2 3 21 4 5 6 7 32 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 26 27 28 26 29 30 29 31 32 33 34 35 36 1.4957 1.2586 1.8457 1.5285 1.106 1.1029 1.4679 1.9247 1.5396 1.1026 1.1035 1.5369 1.1049 1.1035 1.5407 1.1048 1.1017 1.5329 1.1031 1.1036 1.1051 1.1022 1.5419 1.5305 1.0955 1.5278 1.1022 1.0998 1.5059 1.487 1.0942 1.532 1.1008 1.1445 1.1002 1.1068 1.102 1.0975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 1 7 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 26 26 27 26 26 29 21 21 21 29 29 31 22 22 22 23 23 33 23 23 23 24 24 35 3 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 29 29 29 29 29 29 32 3 21 21 4 5 6 5 6 6 7 32 32 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 26 27 28 27 28 28 29 30 30 29 31 32 31 32 32 23 33 34 33 34 34 24 35 36 35 36 36 24 137.7609 108.9678 113.258 114.2528 108.0711 110.1593 109.6356 109.118 105.211 155.573 93.7536 110.6361 116.6685 107.0168 108.9581 108.1514 109.6059 105.8819 113.0184 108.9737 111.165 109.3302 108.4342 105.6464 118.7958 109.5444 106.8126 109.316 106.2539 105.2093 116.6767 107.1268 108.9018 108.1758 109.3382 106.0986 118.8623 109.3495 106.6636 109.4209 106.3505 105.2936 103.1493 100.1828 96.2638 115.2968 116.2579 119.8901 100.9355 108.5011 112.9945 113.0214 114.5477 106.7826 118.4819 120.9138 118.8511 106.1858 109.0526 104.4742 110.9429 118.5611 107.1637 97.1032 110.9235 115.74 110.3469 114.6285 107.8206 90.6589 113.7333 115.2642 113.4067 114.072 108.911 118.7394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 2 21 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 32 32 32 1 7 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 1 1 1 22 22 22 25 25 25 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 26 26 26 30 30 30 21 21 21 31 31 31 32 32 32 21 29 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 32 32 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 4 5 6 4 5 6 7 32 7 32 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 24 24 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 29 31 32 29 31 32 29 31 32 23 33 34 23 33 34 23 33 34 22 33 34 22 33 34 24 35 36 24 35 36 23 35 36 23 35 36 23 35 36 3 3 3 -18.6725 103.6506 -141.9064 162.814 -74.8629 39.5801 1.7155 -175.1706 -179.8147 3.2993 -80.4431 160.3611 38.4185 100.6445 -18.5514 -140.4939 65.7419 -173.0402 -58.9778 -55.7227 65.4952 179.5576 -170.4631 -49.2452 64.8172 -33.2329 88.5283 -155.4355 143.4466 -94.7922 21.244 19.4472 -159.1773 -96.0498 30.5095 143.9677 143.3327 -90.108 23.3502 28.3408 154.9002 -91.6416 63.6457 -175.014 -60.6702 -57.9147 63.4255 177.7693 -172.6354 -51.2951 63.0487 89.0366 -37.5436 -150.9296 -37.6312 -164.2114 82.4026 -150.6951 82.7246 -30.6613 -81.3645 45.1819 158.4417 157.8494 -75.6042 37.6556 42.7289 169.2753 -77.4649 175.6248 -65.3846 52.8288 -76.2426 42.7481 160.9615 71.7275 -169.2818 -51.0684 155.3016 -85.0945 29.2102 45.392 164.9959 -80.6994 -101.3364 18.2676 132.5723 20.5183 -94.4916 142.2738 -95.1561 149.834 26.5994 142.2301 27.2203 -96.0144 64.3993 179.8697 -58.1872 -130.8552 -15.3848 106.5583 -94.4896 21.5531 148.35 100.4452 -143.5121 -16.7153 25.0048 -91.3276 143.209 -93.3572 150.3104 24.8469 142.0259 25.6935 -99.7699 -32.1781 -150.1016 83.4532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 320 A 306 A 504 320 911.3342455158 36 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 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.23117 0.00060 0.00091 0.00109 0.00155 0.00203 0.00294 0.00331 0.00409 0.00545 0.00661 0.00826 0.01166 0.01791 0.02028 0.02313 0.02377 0.02874 0.03008 0.03406 0.03505 0.03578 0.03660 0.03787 0.03793 0.03827 0.03863 0.03984 0.04007 0.04076 0.04349 0.04380 0.04545 0.04605 0.05120 0.05484 0.05771 0.06022 0.06252 0.06442 0.06505 0.06645 0.07000 0.07142 0.07197 0.07563 0.07643 0.07792 0.07819 0.07999 0.08083 0.08132 0.08540 0.08853 0.09192 0.10927 0.11240 0.11318 0.11660 0.11881 0.16125 0.16493 0.16986 0.17550 0.18852 0.20564 0.22773 0.25026 0.25765 0.26455 0.26798 0.27099 0.27753 0.28778 0.29235 0.29998 0.30406 0.31086 0.32218 0.32670 0.32967 0.33079 0.33098 0.33129 0.33210 0.33303 0.33417 0.33479 0.33544 0.33670 0.33680 0.33819 0.33915 0.34042 0.34180 0.34260 0.34361 0.34442 0.35689 0.36180 0.36338 0.78003 7.750883269e-13 0.00000000e+00 Linear search 1 2 0.00001249 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 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 2.81180 2.35021 3.86992 2.89424 2.08862 2.08419 2.75838 4.59387 2.91381 2.08350 2.08506 2.90862 2.08636 2.08518 2.92284 2.08736 2.08129 2.90274 2.08383 2.08494 2.08789 2.08201 2.89736 2.88268 2.06288 2.89944 2.08328 2.07952 2.85071 2.85136 2.06938 2.90526 2.07902 2.09128 2.07881 2.09205 2.08831 2.07721 2.43392 1.85541 1.99383 1.95925 1.89486 1.93144 1.91777 1.91284 1.84409 2.82191 1.57140 1.88382 2.03374 1.87180 1.89832 1.89277 1.90923 1.84904 1.93148 1.90794 1.94918 1.91317 1.90817 1.85213 2.07562 1.91141 1.86051 1.90921 1.85568 1.83526 2.02466 1.87697 1.89951 1.89667 1.90491 1.85358 2.07279 1.91080 1.86370 1.91000 1.85426 1.83670 1.72785 1.77525 1.54864 2.02291 2.09340 2.10251 1.77186 1.89943 1.96540 1.98122 1.98421 1.86209 2.05829 2.09501 2.08445 1.78118 1.91856 1.92241 1.95618 2.01145 1.87266 1.71570 1.94018 2.00875 1.92910 1.99496 1.87323 1.70396 1.96151 1.97291 1.97486 1.97753 1.87285 1.86561 -0.27363 1.84996 -2.41685 2.87628 -1.28331 0.73307 -0.08211 -3.03212 3.05072 0.10071 -1.52408 2.68245 0.57259 1.62345 -0.45321 -2.56306 1.04690 -3.11247 -1.12007 -1.06356 1.06026 3.05266 -3.08261 -0.95879 1.03361 -0.40710 1.70171 -2.53725 2.53300 -1.64138 0.40284 0.36618 -2.71248 -1.66934 0.54280 2.51970 2.50110 -1.56995 0.40696 0.49203 2.70417 -1.60211 0.97638 3.10317 -1.17906 -1.12932 0.99747 2.99843 3.13040 -1.02600 0.97496 1.66834 -0.54194 -2.52187 -0.54484 -2.75511 1.54814 -2.51824 1.55467 -0.42526 -1.43614 0.77452 2.74924 2.73075 -1.34178 0.63294 0.71649 2.92714 -1.38132 3.04792 -1.14119 0.91970 -1.35407 0.74000 2.80089 1.41176 -2.77735 -0.71647 2.89993 -1.30464 0.75524 1.04713 3.12575 -1.09756 -1.71660 0.36202 2.42190 0.20615 -1.81639 2.33271 -1.82907 2.43158 0.29749 2.32128 0.29875 -1.83534 1.16452 -3.08754 -0.97215 -2.29802 -0.26689 1.84850 -1.46806 0.60815 2.73141 1.99248 -2.21449 -0.09123 0.21572 -1.85025 2.29590 -1.83610 2.38111 0.24408 2.29869 0.23272 -1.90432 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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 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 2.81180 2.35021 3.86991 2.89424 2.08862 2.08419 2.75838 4.59386 2.91381 2.08350 2.08506 2.90862 2.08636 2.08518 2.92283 2.08736 2.08129 2.90274 2.08383 2.08494 2.08789 2.08201 2.89736 2.88268 2.06288 2.89944 2.08328 2.07952 2.85071 2.85136 2.06938 2.90526 2.07902 2.09128 2.07881 2.09205 2.08831 2.07721 2.43391 1.85542 1.99383 1.95925 1.89486 1.93144 1.91777 1.91284 1.84409 2.82191 1.57141 1.88382 2.03374 1.87180 1.89832 1.89277 1.90923 1.84904 1.93148 1.90794 1.94918 1.91317 1.90817 1.85213 2.07562 1.91141 1.86051 1.90921 1.85568 1.83526 2.02466 1.87697 1.89951 1.89667 1.90491 1.85358 2.07279 1.91080 1.86370 1.91000 1.85426 1.83670 1.72785 1.77525 1.54863 2.02291 2.09340 2.10251 1.77186 1.89943 1.96540 1.98122 1.98421 1.86210 2.05829 2.09501 2.08445 1.78118 1.91856 1.92241 1.95618 2.01145 1.87266 1.71570 1.94018 2.00875 1.92910 1.99496 1.87323 1.70396 1.96151 1.97291 1.97486 1.97753 1.87285 1.86561 -0.27364 1.84996 -2.41685 2.87628 -1.28331 0.73307 -0.08212 -3.03214 3.05071 0.10069 -1.52406 2.68247 0.57261 1.62346 -0.45319 -2.56305 1.04690 -3.11246 -1.12007 -1.06356 1.06027 3.05266 -3.08260 -0.95878 1.03361 -0.40709 1.70171 -2.53725 2.53301 -1.64137 0.40286 0.36620 -2.71246 -1.66934 0.54280 2.51970 2.50110 -1.56995 0.40696 0.49203 2.70417 -1.60211 0.97638 3.10317 -1.17906 -1.12932 0.99747 2.99843 3.13040 -1.02600 0.97496 1.66833 -0.54194 -2.52188 -0.54484 -2.75512 1.54813 -2.51824 1.55467 -0.42527 -1.43614 0.77452 2.74924 2.73075 -1.34178 0.63294 0.71649 2.92714 -1.38133 3.04792 -1.14118 0.91970 -1.35407 0.74001 2.80089 1.41175 -2.77735 -0.71647 2.89994 -1.30463 0.75524 1.04713 3.12575 -1.09756 -1.71659 0.36202 2.42190 0.20614 -1.81639 2.33271 -1.82908 2.43158 0.29749 2.32128 0.29874 -1.83534 1.16452 -3.08753 -0.97215 -2.29802 -0.26689 1.84850 -1.46806 0.60815 2.73141 1.99248 -2.21450 -0.09123 0.21572 -1.85025 2.29589 -1.83611 2.38111 0.24407 2.29869 0.23272 -1.90432 -0.69947 -2.70255 1.38849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.248136e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 23 24 24 24 26 26 29 29 2 3 21 4 5 6 7 32 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 26 27 28 26 29 30 29 31 32 33 34 35 36 1.4879 1.2437 2.0479 1.5316 1.1053 1.1029 1.4597 2.431 1.5419 1.1025 1.1034 1.5392 1.1041 1.1034 1.5467 1.1046 1.1014 1.5361 1.1027 1.1033 1.1049 1.1018 1.5332 1.5254 1.0916 1.5343 1.1024 1.1004 1.5085 1.5089 1.0951 1.5374 1.1002 1.1067 1.1001 1.1071 1.1051 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 1 7 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 26 26 27 26 26 29 21 21 21 29 29 31 22 22 22 23 23 33 23 23 23 24 24 35 3 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 29 29 29 29 29 29 32 3 21 21 4 5 6 5 6 6 7 32 32 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 26 27 28 27 28 28 29 30 30 29 31 32 31 32 32 23 33 34 33 34 34 24 35 36 35 36 36 24 139.4531 106.3074 114.2381 112.2567 108.5677 110.6632 109.88 109.5974 105.6583 161.6838 90.0349 107.9348 116.5249 107.2461 108.7656 108.4479 109.3907 105.9425 110.6656 109.317 111.6797 109.6165 109.3299 106.1191 118.9242 109.5156 106.5991 109.3895 106.3226 105.1527 116.0043 107.5426 108.8339 108.6715 109.1431 106.2023 118.7622 109.4808 106.7822 109.4347 106.241 105.2353 98.9984 101.7144 88.7303 115.9044 119.9431 120.465 101.52 108.8294 112.6092 113.5154 113.6867 106.6902 117.9311 120.0353 119.43 102.0541 109.9252 110.1459 112.0807 115.2474 107.2953 98.3024 111.1641 115.0929 110.5294 114.3029 107.3281 97.6299 112.3862 113.0393 113.1509 113.3044 107.3065 106.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 2 21 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 32 32 32 1 7 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 1 1 1 22 22 22 25 25 25 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 26 26 26 30 30 30 21 21 21 31 31 31 32 32 32 21 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 32 32 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 4 5 6 4 5 6 7 32 7 32 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 24 24 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 29 31 32 29 31 32 29 31 32 23 33 34 23 33 34 23 33 34 22 33 34 22 33 34 24 35 36 24 35 36 23 35 36 23 35 36 23 35 36 3 3 -15.6779 105.9951 -138.4752 164.7989 -73.528 42.0017 -4.7048 -173.728 174.7932 5.7701 -87.3234 153.693 32.8072 93.0166 -25.967 -146.8528 59.9829 -178.3312 -64.1753 -60.9375 60.7485 174.9044 -176.6205 -54.9345 59.2214 -23.3249 97.5008 -145.3738 145.13 -94.0442 23.0812 20.9804 -155.4136 -95.6462 31.0999 144.3681 143.3026 -89.9514 23.3168 28.1914 154.9374 -91.7943 55.9424 177.7984 -67.5551 -64.7053 57.1508 171.7972 179.3585 -58.7854 55.8611 95.5887 -31.0506 -144.4928 -31.2169 -157.8563 88.7016 -144.2844 89.0763 -24.3658 -82.2845 44.3767 157.5197 156.4605 -76.8783 36.2647 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.3767472 0.3554179 0.3086549 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= 319 319 319 319 319 MxSgAt= 36 MxSgA2= 36. 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= 319 319 319 319 319 MxSgAt= 36 MxSgA2= 36. 1 0.6433 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.20D+02 7.94D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.04D+01 3.69D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 7.88D-01 1.38D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.30D-02 1.17D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.17D-04 7.03D-04. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 9.78D-07 6.56D-05. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 8.37D-09 6.21D-06. 48 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 6.29D-11 4.11D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 4.19D-13 3.60D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 3.36D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 812 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.68 Bohr**3. 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7 C 13 -0.4799 0.1892 0.8567 -0.5373 0.7086 -0.4574 0.6936 0.6798 0.2384 -0.0022 -0.0019 0.0041 -0.297 -0.252 0.549 -0.106 -0.09 0.196 -0.099 -0.084 0.183 8 C 13 0.7452 -0.2663 0.6113 -0.5972 0.1414 0.7895 0.2967 0.9535 0.0537 -9.0E-4 -7.0E-4 0.0016 -0.497 -0.358 0.855 -0.177 -0.128 0.305 -0.166 -0.119 0.285 9 H 1 0.8873 -0.3822 -0.2582 0.3381 0.158 0.9278 0.3138 0.9105 -0.2694 -0.0024 -0.0021 0.0045 -1.265 -1.122 2.387 -0.451 -0.4 0.852 -0.422 -0.374 0.796 10 H 1 -0.0042 0.9998 -0.0173 -0.402 0.0142 0.9155 0.9156 0.0108 0.4019 -0.0234 -0.0227 0.0461 -3.145 -3.046 6.191 -1.122 -1.087 2.209 -1.049 -1.016 2.065 11 C 13 0.101 0.8931 -0.4383 0.8034 0.1866 0.5654 -0.5868 0.4092 0.6987 -0.007 -0.0048 0.0119 -3.761 -2.579 6.341 -1.342 -0.92 2.262 -1.255 -0.86 2.115 12 H 1 -0.6211 -0.2981 0.7248 0.6855 0.2416 0.6868 -0.3799 0.9234 0.0543 -0.0078 -0.0069 0.0147 -4.178 -3.689 7.867 -1.491 -1.316 2.807 -1.394 -1.231 2.624 13 H 1 0.0513 -0.3766 0.925 -0.2707 0.8863 0.3758 0.9613 0.2697 0.0565 -0.0029 -0.002 0.0049 -0.39 -0.269 0.659 -0.139 -0.096 0.235 -0.13 -0.09 0.22 14 C 13 0.8045 -0.3018 -0.5116 -0.1219 0.7591 -0.6395 0.5813 0.5768 0.5739 -0.0019 -0.0016 0.0035 -0.999 -0.856 1.854 -0.356 -0.305 0.662 -0.333 -0.285 0.619 15 H 1 0.7071 -0.6939 -0.1364 -0.0412 -0.2329 0.9716 0.7059 0.6814 0.1932 -9.0E-4 -8.0E-4 0.0017 -0.467 -0.427 0.894 -0.167 -0.152 0.319 -0.156 -0.142 0.298 16 H 1 -0.2937 -0.5196 0.8023 0.4736 0.65 0.5943 0.8303 -0.5546 -0.0552 -0.0041 -0.0017 0.0058 -2.178 -0.894 3.072 -0.777 -0.319 1.096 -0.726 -0.298 1.025 17 H 1 0.2623 0.9648 -0.0174 0.7104 -0.2052 -0.6732 0.6531 -0.1643 0.7392 -0.0051 -0.0026 0.0077 -2.741 -1.387 4.129 -0.978 -0.495 1.473 -0.914 -0.463 1.377 18 H 1 0.2015 0.4416 0.8743 -0.4641 0.8291 -0.3118 0.8626 0.3429 -0.372 -0.0023 -0.0019 0.0041 -1.205 -0.993 2.197 -0.43 -0.354 0.784 -0.402 -0.331 0.733 19 H 1 -0.0862 0.1079 0.9904 -0.2685 0.9548 -0.1274 0.9594 0.2769 0.0533 -0.0014 -9.0E-4 0.0022 -0.727 -0.461 1.188 -0.26 -0.164 0.424 -0.243 -0.154 0.396 20 H 1 0.113 -0.5181 0.8478 0.1572 0.8519 0.4996 0.9811 -0.0769 -0.1777 -0.1208 -0.1185 0.2393 -16.212 -15.896 32.108 -5.785 -5.672 11.457 -5.408 -5.302 10.71 21 C 13 0.7834 0.2131 -0.5838 -0.2519 0.9676 0.0151 0.5681 0.1352 0.8118 -0.0411 0.0203 0.0208 -5.521 2.725 2.796 -1.97 0.972 0.998 -1.842 0.909 0.933 22 C 13 0.9497 0.1576 0.2707 -0.2282 -0.2438 0.9426 -0.2145 0.9569 0.1956 -0.8147 0.4066 0.4081 -109.326 54.567 54.759 -39.01 19.471 19.54 -36.467 18.202 18.266 23 C 13 0.6146 -0.4285 0.6623 0.5644 0.8254 0.0103 -0.5511 0.3675 0.7492 -0.0683 -0.0104 0.0786 -9.159 -1.39 10.549 -3.268 -0.496 3.764 -3.055 -0.464 3.519 24 C 13 0.9072 0.4141 0.0739 -0.2762 0.7188 -0.638 -0.3173 0.5584 0.7665 -0.0166 -0.0061 0.0227 -8.881 -3.237 12.118 -3.169 -1.155 4.324 -2.962 -1.08 4.042 25 H 1 0.2574 -0.4657 0.8466 0.232 0.8803 0.4137 0.938 -0.0899 -0.3347 -0.0121 0.0029 0.0092 -1.627 0.393 1.234 -0.58 0.14 0.44 -0.543 0.131 0.412 26 C 13 -0.6101 0.0384 0.7914 0.3642 0.9006 0.2371 0.7037 -0.4329 0.5634 -0.0099 -6.0E-4 0.0105 -5.269 -0.313 5.582 -1.88 -0.112 1.992 -1.757 -0.105 1.862 27 H 1 0.7332 0.5911 -0.3363 -0.0805 0.5664 0.8202 0.6753 -0.5743 0.4628 -0.0073 0.0012 0.0061 -3.919 0.652 3.267 -1.398 0.233 1.166 -1.307 0.218 1.09 28 H 1 0.5171 0.779 0.3546 -0.6072 0.6258 -0.4895 -0.6033 0.0378 0.7967 -0.0153 0.0071 0.0082 -2.052 0.951 1.101 -0.732 0.339 0.393 -0.684 0.317 0.367 29 C 13 -0.4458 0.184 0.876 0.8904 0.1914 0.413 -0.0917 0.9641 -0.2492 -0.0559 0.0034 0.0526 -29.839 1.794 28.045 -10.647 0.64 10.007 -9.953 0.598 9.355 30 H 1 0.7094 -0.5412 0.4515 0.341 0.8241 0.4522 -0.6169 -0.1669 0.7692 -0.0133 7.0E-4 0.0127 -7.111 0.353 6.758 -2.537 0.126 2.411 -2.372 0.118 2.254 31 H 1 0.3287 -0.5355 0.7779 -0.0954 0.8007 0.5915 0.9396 0.2686 -0.2121 -0.0273 -0.019 0.0463 -14.562 -10.134 24.696 -5.196 -3.616 8.812 -4.857 -3.38 8.238 32 H 1 -0.0421 0.8984 -0.4371 0.8355 0.2715 0.4777 -0.5479 0.3451 0.7621 -0.0129 0.005 0.0079 -6.904 2.68 4.224 -2.463 0.956 1.507 -2.303 0.894 1.409 33 H 1 0.1309 -0.4336 0.8916 0.419 0.8392 0.3466 0.8985 -0.3282 -0.2915 -0.0108 0.0045 0.0062 -5.739 2.415 3.324 -2.048 0.862 1.186 -1.914 0.806 1.109 34 H 1 -0.1327 0.7779 0.6142 -0.269 -0.6247 0.7331 0.9539 -0.068 0.2922 -0.0127 0.0045 0.0082 -6.79 2.396 4.394 -2.423 0.855 1.568 -2.265 0.799 1.466 35 H 1 -9.41499297e-02 -1.01693950e-01 -6.23133805e-02 2.27687655e+02 -1.11010470e+01 1.48654561e+02 -6.25102885e+00 3.20482519e+00 1.17709533e+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 35 36 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 1 6 1 1 6 1 1 1 1 1 1 1 -0.036780509 0.025078044 -0.012279438 0.006196977 -0.001945858 0.001014064 0.015600603 -0.021059508 0.009576553 0.000181597 0.001399753 -0.000525372 0.000126336 0.000008452 0.000014511 -0.000218922 -0.000868466 0.000407552 0.002280109 0.003304760 -0.000230189 0.000121347 0.000134776 -0.000077478 0.000391263 -0.000077714 0.000247117 0.000036826 0.000021694 0.000119960 0.000568099 -0.000850601 0.000028387 0.000049306 -0.000135262 0.000001482 -0.000989988 0.000170963 -0.000493357 0.000126550 -0.000021092 0.000095372 0.000029177 0.000000855 -0.000034544 -0.000007698 -0.000116315 -0.000015792 0.000111164 0.000135754 -0.000113255 0.000014035 -0.000005932 -0.000011554 0.000036091 -0.000002175 0.000012468 -0.000053875 -0.000009465 0.000023580 0.055435776 -0.001795318 0.013100237 0.002391540 -0.001101855 -0.003186599 -0.043811987 0.002175269 0.002137020 0.010127228 -0.005706719 0.004976523 -0.005138346 -0.000216289 -0.000511892 -0.000417803 -0.001719249 -0.004681798 -0.000370447 -0.000030413 -0.000286434 -0.000203170 0.000021066 -0.000327395 0.004744677 0.002811322 -0.002901770 -0.000215749 0.000338008 -0.000126364 0.000226869 -0.000203368 0.000205356 -0.011740680 -0.000024302 -0.005451821 -0.000106079 0.000092460 0.000094700 0.001127960 -0.000393946 -0.000465235 0.000171051 0.000500674 -0.000322803 -0.000039327 0.000089998 -0.000011790 0.055435776 0.008918907 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4516 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.52D+02 8.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.88D+01 4.42D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.07D+00 1.62D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.99D-02 1.60D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.83D-04 1.02D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.50D-06 8.54D-05. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.28D-08 7.08D-06. 47 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.11D-11 5.43D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.27D-13 4.84D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 5.19D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.20D-15 Solved reduced A of dimension 811 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4347 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.55D+02 8.89D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.86D+01 4.88D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.10D+00 1.63D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.11D-02 1.60D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.96D-04 1.28D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.62D-06 9.46D-05. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.38D-08 7.75D-06. 47 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.69D-11 5.69D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.65D-13 5.24D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 5.36D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 811 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4483 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.52D+02 9.10D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.70D+01 5.11D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.07D+00 1.56D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.09D-02 1.89D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.95D-04 1.40D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.65D-06 1.00D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.39D-08 7.47D-06. 49 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.72D-11 5.96D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.65D-13 5.12D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 4.97D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-15 Solved reduced A of dimension 813 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4751 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.47D+02 9.08D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.51D+01 4.91D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.02D+00 1.60D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.99D-02 1.85D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.85D-04 1.32D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.61D-06 1.03D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.34D-08 6.89D-06. 49 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.60D-11 5.96D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.68D-13 4.91D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 4.93D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 813 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4846 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.45D+02 9.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.43D+01 4.82D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.00D+00 1.61D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.94D-02 1.82D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.80D-04 1.27D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.59D-06 1.06D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.33D-08 7.11D-06. 49 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.60D-11 6.10D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.64D-13 4.95D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 4.86D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 813 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4868 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.45D+02 9.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.42D+01 4.80D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 9.98D-01 1.61D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.93D-02 1.82D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.80D-04 1.25D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.59D-06 1.06D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.33D-08 7.25D-06. 49 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.60D-11 6.13D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.64D-13 5.06D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 4.85D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 813 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -545.840222347156 -545.898456935304 -0.058234588148 -545.960406507708 -0.061949572405 -545.970952578776 -0.010546071068 -545.972389211373 -0.001436632597 -545.973468292937 -0.001079081565 -545.973919016821 -0.000450723883 -545.974176983646 -0.000257966826 -545.974288073882 -0.000111090235 -545.974326879221 -0.000038805339 -545.974339081037 -0.000012201817 -545.974344249803 -0.000005168765 -545.974345299847 -0.000001050044 -545.974345561240 -0.000000261393 -545.974345604239 -0.000000042998 -545.974345609809 -0.000000005570 -545.974345610782 -0.000000000973 -545.974345610905 -0.000000000123 -545.974345610920 -0.000000000015 -545.974345610910 0.000000000010 -545.974345611 20 0.4870 5.391587122408e+02 -3.061827820787e+03 1.076205660468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221012346 LenY= 3220909505 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. 0.4870 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.45D+02 9.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.42D+01 4.80D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 9.98D-01 1.61D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.93D-02 1.82D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.80D-04 1.25D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.59D-06 1.06D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.33D-08 7.26D-06. 49 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.60D-11 6.13D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.64D-13 5.07D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 4.85D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 813 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.668 -13.146 148.294 -6.284 3.898 119.476 220.853 -21.389 170.079 -12.215 10.201 146.136 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 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.13495 -0.04744 -0.12427 0.00962 0.00166 0.00185 0.01608 -0.00020 0.00038 -0.00006 -0.03512 -0.00147 -0.00870 -0.00027 -0.00006 -0.00037 -0.00110 0.00036 -0.00004 0.00005 -0.06455 0.06105 0.18364 0.06929 0.01306 -0.04849 -0.00118 -0.00057 -0.03615 -0.00750 -0.00057 0.00054 0.00069 0.00773 0.00525 0.00069 75.85286 -26.66492 -69.85038 5.40999 3.71314 4.14349 9.03898 -0.10966 0.84910 -0.14456 -19.74209 -3.27424 -19.43955 -0.15339 -0.13611 -0.81792 -2.44939 0.81416 -0.07832 0.10452 -36.28542 34.31424 103.22465 38.94845 29.18911 -27.25496 -2.62796 -1.28226 -20.31814 -16.77103 -1.27951 1.20694 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0.1537 -19.691 -0.928 20.619 -7.026 -0.331 7.357 -6.568 -0.31 6.878 1 C 13 0.2511 0.9328 0.2586 0.9673 -0.2325 -0.101 0.0341 -0.2755 0.9607 -0.0414 0.0198 0.0215 -5.549 2.664 2.885 -1.98 0.95 1.03 -1.851 0.888 0.962 2 C 13 0.8673 0.4974 0.0196 0.1191 -0.2456 0.962 -0.4833 0.8321 0.2722 -0.4925 0.1881 0.3044 -66.09 25.241 40.849 -23.583 9.007 14.576 -22.045 8.42 13.626 3 C 13 -0.0777 0.9524 0.2949 0.4031 -0.2405 0.883 0.9119 0.1875 -0.3652 -0.0057 -0.0012 0.0069 -0.767 -0.165 0.932 -0.274 -0.059 0.333 -0.256 -0.055 0.311 4 C 13 -0.0086 0.4823 0.876 -0.0399 0.8751 -0.4822 0.9992 0.0391 -0.0117 -0.0035 6.0E-4 0.003 -1.879 0.297 1.582 -0.67 0.106 0.565 -0.627 0.099 0.528 5 H 1 -0.3908 0.8934 -0.2219 0.6811 0.4428 0.5832 -0.6192 -0.0768 0.7815 -0.0034 5.0E-4 0.0028 -1.809 0.289 1.52 -0.646 0.103 0.542 -0.603 0.097 0.507 6 H 1 0.9378 -0.2873 -0.195 0.2698 0.9564 -0.1116 0.2186 0.0521 0.9744 -0.0139 0.0053 0.0085 -1.865 0.718 1.147 -0.665 0.256 0.409 -0.622 0.239 0.383 7 C 13 0.6328 0.7177 0.2908 0.3534 -0.6018 0.7162 0.689 -0.3504 -0.6344 -0.0033 0.0015 0.0018 -0.443 0.2 0.243 -0.158 0.071 0.087 -0.148 0.067 0.081 8 C 13 0.2679 0.9583 0.0998 -0.3728 0.0076 0.9279 0.8884 -0.2858 0.3593 -9.0E-4 4.0E-4 5.0E-4 -0.463 0.219 0.244 -0.165 0.078 0.087 -0.154 0.073 0.081 9 H 1 0.2508 0.9554 -0.1557 0.835 -0.1321 0.5342 -0.4898 0.2641 0.8309 -0.0032 0.0013 0.0019 -1.689 0.68 1.009 -0.603 0.243 0.36 -0.563 0.227 0.337 10 H 1 0.9233 0.0021 0.384 -0.305 -0.6035 0.7367 -0.2333 0.7974 0.5566 -0.0362 0.0179 0.0183 -4.864 2.406 2.458 -1.736 0.858 0.877 -1.622 0.803 0.82 11 C 13 -0.5587 0.4742 0.6804 0.8291 0.3393 0.4443 -0.0202 0.8124 -0.5828 -0.0084 0.0034 0.005 -4.475 1.814 2.661 -1.597 0.647 0.949 -1.493 0.605 0.888 12 H 1 -0.3582 0.9335 0.018 0.8602 0.3225 0.3949 -0.3628 -0.1569 0.9185 -0.01 0.0047 0.0052 -5.327 2.534 2.793 -1.901 0.904 0.997 -1.777 0.845 0.932 13 H 1 0.9644 0.2597 0.0507 -0.2514 0.8395 0.4817 0.0825 -0.4773 0.8749 -0.0041 0.0018 0.0024 -0.552 0.236 0.315 -0.197 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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)|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)|(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) 0 1-A -545.9743456 0.486958 0. 0.061199 7.063E-9 2.819E-7 0.3253434 0.3399537 -545.6343919 -545.6334477 -545.6912912 C01 [X(C14H22)] 0.3531229 0.0809129 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AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3447,.2662,-.127;.8023,1.6236,-.5293;.8178,-.8052,.2916;2.2263,1.9214,-.0502;.7528,1.6997,-1.6308;.1141,2.3957,-.1463;1.7688,-1.8295,.7123;3.3359,.9812,-.5625;2.4683,2.9502,-.364;2.2348,1.9312,1.0531;3.1465,-1.5882,.07;1.8639,-1.8099,1.8121;1.4174,-2.8429,.4533;3.7748,-.2094,.3218;3.0711,.6122,-1.5693;4.2322,1.6038,-.7106;3.8316,-2.3634,.4518;3.0669,-1.7564,-1.0175;3.6567,.0595,1.387;4.8595,-.3332,.1731;-1.687,.2448,-.3834;-2.1072,.7927,.9855;-3.7642,.1616,-.4821;-1.9539,-1.2387,-.618;-1.5631,.9252,-1.228;-3.6246,.9327,.8068;-1.8211,.0654,1.763;-1.6025,1.738,1.2359;-3.4804,-1.3201,-.4536;-4.338,.5836,-1.3139;-1.6313,-1.5221,-1.6309;-1.3691,-1.8488,.0964;-3.9119,1.9844,.6602;-4.2342,.5378,1.6424;-3.7905,-1.7898,.4974;-3.9766,-1.8689,-1.2665; Gaussian 16 GINC-N7363 ZW519 G-TS-cyclooctyne-fo-2_00_tight_redo ES64L-G16RevC.02 102 C1[X(C14H22)] 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 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3447,.2662,-.127;.8023,1.6236,-.5293;.8178,-.8052,.2916;2.2263,1.9214,-.0502;.7528,1.6997,-1.6308;.1141,2.3957,-.1463;1.7688,-1.8295,.7123;3.3359,.9812,-.5625;2.4683,2.9502,-.364;2.2348,1.9312,1.0531;3.1465,-1.5882,.07;1.8639,-1.8099,1.8121;1.4174,-2.8429,.4533;3.7748,-.2094,.3218;3.0711,.6122,-1.5693;4.2322,1.6038,-.7106;3.8316,-2.3634,.4518;3.0669,-1.7564,-1.0175;3.6566,.0595,1.387;4.8595,-.3332,.1731;-1.6869,.2448,-.3834;-2.1072,.7927,.9855;-3.7642,.1616,-.4821;-1.9539,-1.2387,-.618;-1.5631,.9252,-1.228;-3.6246,.9327,.8068;-1.8211,.0654,1.763;-1.6025,1.738,1.2359;-3.4804,-1.3201,-.4536;-4.338,.5836,-1.3139;-1.6313,-1.5221,-1.6309;-1.3691,-1.8488,.0964;-3.9119,1.9844,.6602;-4.2342,.5378,1.6424;-3.7905,-1.7898,.4974;-3.9766,-1.8689,-1.2665; G-TS-cyclooctyne-fo-2_00_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9679793.1.houk_pod_xgold.q/Gau-13874.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 2 2 2 3 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 23 24 24 24 26 26 29 29 2 3 21 4 5 6 7 32 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 26 27 28 26 29 30 29 31 32 33 34 35 36 1.4879 1.2437 2.0479 1.5316 1.1053 1.1029 1.4597 2.431 1.5419 1.1025 1.1034 1.5392 1.1041 1.1034 1.5467 1.1046 1.1014 1.5361 1.1027 1.1033 1.1049 1.1018 1.5332 1.5254 1.0916 1.5343 1.1024 1.1004 1.5085 1.5089 1.0951 1.5374 1.1002 1.1067 1.1001 1.1071 1.1051 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 1 7 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 26 26 27 26 26 29 21 21 21 29 29 31 22 22 22 23 23 33 23 23 23 24 24 35 3 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 29 29 29 29 29 29 32 3 21 21 4 5 6 5 6 6 7 32 32 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 26 27 28 27 28 28 29 30 30 29 31 32 31 32 32 23 33 34 33 34 34 24 35 36 35 36 36 24 139.4531 106.3074 114.2381 112.2567 108.5677 110.6632 109.88 109.5974 105.6583 161.6838 90.0349 107.9348 116.5249 107.2461 108.7656 108.4479 109.3907 105.9425 110.6656 109.317 111.6797 109.6165 109.3299 106.1191 118.9242 109.5156 106.5991 109.3895 106.3226 105.1527 116.0043 107.5426 108.8339 108.6715 109.1431 106.2023 118.7622 109.4808 106.7822 109.4347 106.241 105.2353 98.9984 101.7144 88.7303 115.9044 119.9431 120.465 101.52 108.8294 112.6092 113.5154 113.6867 106.6902 117.9311 120.0353 119.43 102.0541 109.9252 110.1459 112.0807 115.2474 107.2953 98.3024 111.1641 115.0929 110.5294 114.3029 107.3281 97.6299 112.3862 113.0393 113.1509 113.3044 107.3065 106.8918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 2 21 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 32 32 32 1 7 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 1 1 1 22 22 22 25 25 25 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 26 26 26 30 30 30 21 21 21 31 31 31 32 32 32 21 29 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 32 32 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 4 5 6 4 5 6 7 32 7 32 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 24 24 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 29 31 32 29 31 32 29 31 32 23 33 34 23 33 34 23 33 34 22 33 34 22 33 34 24 35 36 24 35 36 23 35 36 23 35 36 23 35 36 3 3 3 -15.6779 105.9951 -138.4752 164.7989 -73.528 42.0017 -4.7048 -173.728 174.7932 5.7701 -87.3234 153.693 32.8072 93.0166 -25.967 -146.8528 59.9829 -178.3312 -64.1753 -60.9375 60.7485 174.9044 -176.6205 -54.9345 59.2214 -23.3249 97.5008 -145.3738 145.13 -94.0442 23.0812 20.9804 -155.4136 -95.6462 31.0999 144.3681 143.3026 -89.9514 23.3168 28.1914 154.9374 -91.7943 55.9424 177.7984 -67.5551 -64.7053 57.1508 171.7972 179.3585 -58.7854 55.8611 95.5887 -31.0506 -144.4928 -31.2169 -157.8563 88.7016 -144.2844 89.0763 -24.3658 -82.2845 44.3767 157.5197 156.4605 -76.8783 36.2647 41.0517 167.713 -79.1441 174.6332 -65.3851 52.6949 -77.5826 42.3991 160.4792 80.8876 -159.1307 -41.0506 166.1538 -74.7504 43.2721 59.9962 179.092 -62.8856 -98.3538 20.7421 138.7645 11.8112 -104.0715 133.6546 -104.7982 139.3191 17.0451 132.9996 17.1168 -105.1571 66.7218 -176.9027 -55.7 -131.6671 -15.2917 105.9111 -84.1138 34.8445 156.4984 114.1605 -126.8811 -5.2272 12.3597 -106.0115 131.5452 -105.201 136.4278 13.9845 131.7051 13.3339 -109.1094 -40.0762 -154.8438 79.5555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.23117 0.00060 0.00091 0.00109 0.00155 0.00203 0.00294 0.00331 0.00409 0.00545 0.00661 0.00826 0.01166 0.01791 0.02028 0.02313 0.02377 0.02874 0.03008 0.03406 0.03505 0.03578 0.03660 0.03787 0.03793 0.03827 0.03863 0.03984 0.04007 0.04076 0.04349 0.04380 0.04545 0.04605 0.05120 0.05484 0.05771 0.06022 0.06252 0.06442 0.06505 0.06645 0.07000 0.07142 0.07197 0.07563 0.07643 0.07792 0.07819 0.07999 0.08083 0.08132 0.08540 0.08853 0.09192 0.10927 0.11240 0.11318 0.11660 0.11881 0.16125 0.16493 0.16986 0.17550 0.18852 0.20564 0.22773 0.25026 0.25765 0.26455 0.26798 0.27099 0.27753 0.28778 0.29235 0.29998 0.30406 0.31086 0.32218 0.32670 0.32967 0.33079 0.33098 0.33129 0.33210 0.33303 0.33417 0.33479 0.33544 0.33670 0.33680 0.33819 0.33915 0.34042 0.34180 0.34260 0.34361 0.34442 0.35689 0.36180 0.36338 0.78003 R3 D103 D73 D97 D82 1 0.47845 -0.24483 -0.22603 0.20998 0.19291 R32 D74 R26 A70 D104 Angle between quadratic step and forces= 77.07 degrees. 1 2 0.00001258 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 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 2.81180 2.35021 3.86992 2.89424 2.08862 2.08419 2.75838 4.59387 2.91381 2.08350 2.08506 2.90862 2.08636 2.08518 2.92284 2.08736 2.08129 2.90274 2.08383 2.08494 2.08789 2.08201 2.89736 2.88268 2.06288 2.89944 2.08328 2.07952 2.85071 2.85136 2.06938 2.90526 2.07902 2.09128 2.07881 2.09205 2.08831 2.07721 2.43392 1.85541 1.99383 1.95925 1.89486 1.93144 1.91777 1.91284 1.84409 2.82191 1.57140 1.88382 2.03374 1.87180 1.89832 1.89277 1.90923 1.84904 1.93148 1.90794 1.94918 1.91317 1.90817 1.85213 2.07562 1.91141 1.86051 1.90921 1.85568 1.83526 2.02466 1.87697 1.89951 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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 -0.00001 -0.00001 -0.00001 2.81180 2.35021 3.86991 2.89424 2.08862 2.08419 2.75838 4.59386 2.91381 2.08350 2.08506 2.90862 2.08636 2.08518 2.92284 2.08736 2.08129 2.90274 2.08383 2.08494 2.08789 2.08201 2.89736 2.88268 2.06288 2.89944 2.08328 2.07952 2.85071 2.85136 2.06938 2.90526 2.07902 2.09128 2.07881 2.09205 2.08831 2.07721 2.43391 1.85542 1.99383 1.95925 1.89486 1.93144 1.91777 1.91284 1.84409 2.82191 1.57141 1.88382 2.03374 1.87180 1.89832 1.89277 1.90923 1.84904 1.93148 1.90794 1.94918 1.91317 1.90817 1.85213 2.07562 1.91141 1.86051 1.90921 1.85568 1.83526 2.02466 1.87697 1.89951 1.89667 1.90491 1.85358 2.07279 1.91080 1.86370 1.91000 1.85426 1.83670 1.72785 1.77525 1.54863 2.02291 2.09340 2.10251 1.77186 1.89943 1.96540 1.98122 1.98421 1.86210 2.05829 2.09501 2.08445 1.78118 1.91856 1.92241 1.95618 2.01145 1.87266 1.71570 1.94018 2.00875 1.92910 1.99496 1.87323 1.70396 1.96151 1.97291 1.97486 1.97753 1.87285 1.86561 -0.27364 1.84996 -2.41685 2.87628 -1.28331 0.73307 -0.08212 -3.03214 3.05071 0.10069 -1.52406 2.68247 0.57261 1.62346 -0.45319 -2.56305 1.04690 -3.11246 -1.12007 -1.06356 1.06027 3.05266 -3.08261 -0.95878 1.03361 -0.40709 1.70171 -2.53725 2.53301 -1.64137 0.40286 0.36620 -2.71246 -1.66934 0.54280 2.51970 2.50110 -1.56995 0.40696 0.49203 2.70417 -1.60211 0.97638 3.10317 -1.17906 -1.12932 0.99747 2.99843 3.13040 -1.02600 0.97496 1.66833 -0.54194 -2.52188 -0.54484 -2.75512 1.54813 -2.51824 1.55467 -0.42527 -1.43614 0.77452 2.74924 2.73075 -1.34178 0.63294 0.71649 2.92714 -1.38133 3.04792 -1.14118 0.91970 -1.35407 0.74001 2.80089 1.41175 -2.77735 -0.71647 2.89993 -1.30464 0.75524 1.04713 3.12575 -1.09756 -1.71659 0.36202 2.42190 0.20614 -1.81639 2.33271 -1.82908 2.43158 0.29749 2.32128 0.29874 -1.83534 1.16452 -3.08753 -0.97215 -2.29802 -0.26689 1.84850 -1.46806 0.60815 2.73141 1.99248 -2.21450 -0.09123 0.21572 -1.85025 2.29589 -1.83610 2.38111 0.24407 2.29869 0.23272 -1.90432 -0.69947 -2.70255 1.38849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000051 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.022736e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 23 24 24 24 26 26 29 29 2 3 21 4 5 6 7 32 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 26 27 28 26 29 30 29 31 32 33 34 35 36 1.4879 1.2437 2.0479 1.5316 1.1053 1.1029 1.4597 2.431 1.5419 1.1025 1.1034 1.5392 1.1041 1.1034 1.5467 1.1046 1.1014 1.5361 1.1027 1.1033 1.1049 1.1018 1.5332 1.5254 1.0916 1.5343 1.1024 1.1004 1.5085 1.5089 1.0951 1.5374 1.1002 1.1067 1.1001 1.1071 1.1051 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 1 7 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 26 26 27 26 26 29 21 21 21 29 29 31 22 22 22 23 23 33 23 23 23 24 24 35 3 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 29 29 29 29 29 29 32 3 21 21 4 5 6 5 6 6 7 32 32 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 26 27 28 27 28 28 29 30 30 29 31 32 31 32 32 23 33 34 33 34 34 24 35 36 35 36 36 24 139.4531 106.3074 114.2381 112.2567 108.5677 110.6632 109.88 109.5974 105.6583 161.6838 90.0349 107.9348 116.5249 107.2461 108.7656 108.4479 109.3907 105.9425 110.6656 109.317 111.6797 109.6165 109.3299 106.1191 118.9242 109.5156 106.5991 109.3895 106.3226 105.1527 116.0043 107.5426 108.8339 108.6715 109.1431 106.2023 118.7622 109.4808 106.7822 109.4347 106.241 105.2353 98.9984 101.7144 88.7303 115.9044 119.9431 120.465 101.52 108.8294 112.6092 113.5154 113.6867 106.6902 117.9311 120.0353 119.43 102.0541 109.9252 110.1459 112.0807 115.2474 107.2953 98.3024 111.1641 115.0929 110.5294 114.3029 107.3281 97.6299 112.3862 113.0393 113.1509 113.3044 107.3065 106.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 2 21 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 32 32 32 1 7 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 1 1 1 22 22 22 25 25 25 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 26 26 26 30 30 30 21 21 21 31 31 31 32 32 32 21 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 32 32 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 4 5 6 4 5 6 7 32 7 32 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 24 24 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 29 31 32 29 31 32 29 31 32 23 33 34 23 33 34 23 33 34 22 33 34 22 33 34 24 35 36 24 35 36 23 35 36 23 35 36 23 35 36 3 3 -15.6779 105.9951 -138.4752 164.7989 -73.528 42.0017 -4.7048 -173.728 174.7932 5.7701 -87.3234 153.693 32.8072 93.0166 -25.967 -146.8528 59.9829 -178.3312 -64.1753 -60.9375 60.7485 174.9044 -176.6205 -54.9345 59.2214 -23.3249 97.5008 -145.3738 145.13 -94.0442 23.0812 20.9804 -155.4136 -95.6462 31.0999 144.3681 143.3026 -89.9514 23.3168 28.1914 154.9374 -91.7943 55.9424 177.7984 -67.5551 -64.7053 57.1508 171.7972 179.3585 -58.7854 55.8611 95.5887 -31.0506 -144.4928 -31.2169 -157.8563 88.7016 -144.2844 89.0763 -24.3658 -82.2845 44.3767 157.5197 156.4605 -76.8783 36.2647 41.0517 167.713 -79.1441 174.6332 -65.3851 52.6949 -77.5826 42.3991 160.4792 80.8876 -159.1307 -41.0506 166.1538 -74.7504 43.2721 59.9962 179.092 -62.8856 -98.3538 20.7421 138.7645 11.8112 -104.0715 133.6546 -104.7982 139.3191 17.0451 132.9996 17.1168 -105.1571 66.7218 -176.9027 -55.7 -131.6671 -15.2917 105.9111 -84.1138 34.8445 156.4984 114.1605 -126.8811 -5.2272 12.3597 -106.0115 131.5452 -105.201 136.4278 13.9845 131.7051 13.3339 -109.1094 -40.0762 -154.8438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 320 A 306 A 306 504 320 53 53 900.5189390152 36 36 36 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 -0.0298365482 0.000000 1.487940 0.000000 1.243679 2.563791 0.000000 2.507179 1.531567 3.087835 0.000000 2.117281 1.105252 3.158157 2.172219 0.000000 2.142089 1.102907 3.306426 2.166849 1.759544 0.000000 2.669113 3.794675 1.459672 3.854867 4.356306 4.618167 0.000000 3.106133 2.613905 3.203348 1.541922 2.886143 3.543080 3.461391 0.000000 3.430755 2.136017 4.154161 1.102542 2.472150 2.428342 4.949130 2.160798 0.000000 2.781598 2.156474 3.174148 1.103368 3.074601 2.480241 3.804717 2.173623 1.761052 0.000000 3.365699 4.021254 2.466875 3.630281 4.408313 5.011404 1.539175 2.652950 4.609375 3.766141 0.000000 3.221490 4.289267 2.101372 4.185904 5.040331 4.958234 1.104054 3.949104 5.268730 3.835222 2.174628 0.000000 3.339732 4.614510 2.130305 4.858643 5.041841 5.431516 1.103429 4.397317 5.944164 4.880542 2.170475 1.764354 0.000000 3.491918 3.594446 3.016645 2.660209 4.073100 4.517343 2.608012 1.546698 3.487224 2.736464 1.536063 2.904138 3.536997 0.000000 3.103758 2.692959 3.247975 2.176138 2.561458 3.734919 3.586611 1.104586 2.698654 3.052240 2.744988 4.330995 4.331649 2.178707 0.000000 4.152447 3.434730 4.297219 2.135609 3.600359 4.231318 4.458832 1.101373 2.245974 2.684633 3.460844 4.860664 5.389932 2.136074 1.751894 0.000000 4.405466 5.102489 3.396607 4.603121 5.506829 6.068486 2.146676 3.530057 5.546102 4.621086 1.102717 2.455260 2.461337 2.158707 3.676632 4.153411 0.000000 3.506291 4.097688 2.770766 3.894661 4.204242 5.168917 2.163972 2.788191 4.789334 4.310172 1.103304 3.075140 2.462617 2.165244 2.431991 3.569778 1.764148 0.000000 3.647431 3.776971 3.163323 2.752847 4.497720 4.512006 2.754562 2.180092 3.582556 2.374068 2.170162 2.624707 3.782849 1.104864 3.063988 2.667573 2.602975 3.070279 0.000000 4.564257 4.558808 4.070886 3.473728 4.924589 5.483341 3.475958 2.142471 4.097221 3.576354 2.126024 3.720222 4.269081 1.101751 2.669863 2.219550 2.292614 2.580008 1.753382 0.000000 2.047875 2.849379 2.798515 4.270260 3.102389 2.815416 4.176745 5.079671 4.958392 4.504159 5.189243 4.653023 4.457707 5.525834 4.917351 6.081991 6.160741 5.196721 5.632276 6.595407 0.000000 2.743488 3.383829 3.404445 4.596234 3.980816 2.963930 4.687622 5.662038 5.235555 4.489274 5.840290 4.819414 5.091588 6.003591 5.777068 6.612323 6.746505 6.105846 5.824150 7.103669 1.533217 0.000000 4.125587 4.795150 4.746381 6.258561 4.908000 4.488437 6.000428 7.147713 6.828975 6.440265 7.150218 6.389561 6.062308 7.590905 6.935904 8.128700 8.058821 7.115449 7.653339 8.662712 2.081304 2.301786 0.000000 2.790935 3.974623 2.949184 5.270898 4.121389 4.208109 3.997150 5.736995 6.096509 5.512335 5.158529 4.561543 3.884233 5.895907 5.438896 6.808601 5.990159 5.063248 6.097844 6.918696 1.525450 2.592547 2.292661 0.000000 2.299212 2.563477 3.312411 4.091326 2.474943 2.479048 4.738638 4.944303 4.593400 4.543081 5.493924 5.335502 5.090101 5.673024 4.657296 5.857839 6.537577 5.354658 5.901993 6.693012 1.091631 2.283251 2.446300 2.281938 0.000000 4.131815 4.675525 4.797985 5.995400 5.068704 4.126405 6.060316 7.094068 6.524169 5.948996 7.262709 6.217457 6.308947 7.502789 7.112075 8.030133 8.160013 7.438821 7.356365 8.601399 2.375814 1.534316 1.508529 3.088082 2.896628 0.000000 2.881482 3.816385 3.144276 4.807631 4.562149 3.580617 4.193042 5.730676 5.589733 4.520537 5.502554 4.135039 4.545521 5.785057 5.944472 6.717725 6.290557 5.911218 5.490631 6.878692 2.158044 1.102422 2.970819 2.717963 3.122799 2.217935 0.000000 2.795594 2.985321 3.635522 4.043141 3.710348 2.299990 4.936240 5.309816 4.538775 3.846499 5.914089 4.993538 5.542310 5.791669 5.565903 6.152285 6.853137 6.252339 5.522557 6.868487 2.204308 1.100434 3.179645 3.524349 2.594832 2.218484 1.767232 0.000000 4.153784 5.197366 4.392547 6.575359 5.331413 5.179002 5.401118 7.195057 7.323247 6.745655 6.652960 5.825359 5.208618 7.380585 6.920974 8.252229 7.441309 6.585962 7.498523 8.421377 2.381203 2.901848 1.508873 1.537399 3.052348 2.585484 3.096156 3.966470 0.000000 4.841182 5.302846 5.575675 6.817318 5.221264 4.946569 6.871741 7.720788 7.268311 7.114794 7.915180 7.346050 6.927375 8.313988 7.413512 8.651773 8.862541 7.771448 8.454795 9.361880 2.829953 3.210558 1.095067 3.080353 2.797119 2.264627 4.008847 3.913761 2.258237 0.000000 3.060115 4.126972 3.195021 5.407144 4.007960 4.538716 4.140741 5.664042 6.197867 5.837443 5.072040 4.914654 3.922145 5.896041 5.164469 6.708195 5.906717 4.743905 6.290601 6.840958 2.163618 3.525681 2.950178 1.100168 2.481182 3.992717 3.751612 4.341387 2.201273 3.443853 0.000000 2.731305 4.142981 2.430969 5.211749 4.480743 4.502770 3.197750 5.529890 6.161834 5.309558 4.523188 3.660248 2.979942 5.403557 5.342848 6.629213 5.238126 4.574603 5.528564 6.410749 2.171296 2.883278 3.180139 1.106658 3.080089 3.650944 2.578035 3.770726 2.244917 4.089023 1.777354 0.000000 4.657366 4.875386 5.503437 6.179481 5.204728 4.126608 6.842441 7.418347 6.533673 6.159513 7.933119 7.006013 7.193621 8.000862 7.457657 8.267475 8.883093 8.093982 7.843272 9.085485 3.010982 2.187008 2.156315 3.981951 3.194416 1.100057 3.044723 2.392847 3.513798 2.457914 4.769278 4.634439 0.000000 4.916329 5.591176 5.399083 6.820268 6.077236 5.055580 6.519514 7.897034 7.400550 6.643514 7.840093 6.536604 6.692052 8.151454 7.980424 8.851686 8.653942 8.102071 7.909417 9.252640 3.267689 2.240628 2.208142 3.669379 3.939989 1.107064 2.461833 2.920856 2.900528 2.958494 4.661746 4.036684 1.777966 0.000000 4.660113 5.813741 4.716786 7.090425 6.111196 5.760130 5.563547 7.719262 7.898246 7.103426 6.953113 5.805300 5.313515 7.730656 7.557920 8.794318 7.643784 7.022812 7.724717 8.777751 3.056190 3.121107 2.183575 2.218270 3.912729 2.745073 2.987005 4.216425 1.105088 3.035395 3.043536 2.455129 3.779698 2.631637 0.000000 4.952849 5.964865 5.152223 7.370296 5.935859 6.014660 6.076713 7.879801 8.097850 7.642166 7.252880 6.602512 5.744723 8.084675 7.477798 8.930507 8.010325 7.048804 8.308202 9.083355 3.238860 3.956098 2.187045 2.215622 3.692358 3.503117 4.191157 4.990840 1.099210 2.479428 2.398603 2.942309 4.308689 3.784189 1.775445 0.000000 C14H22 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 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3361,-.2648,-.1207;-.7964,-1.6355,-.4715;-.8077,.8238,.2527;-2.2239,-1.9095,.0111;-.7412,-1.7552,-1.5689;-.1129,-2.3942,-.0547;-1.7573,1.8671,.6275;-3.3274,-.9867,-.5439;-2.4678,-2.9491,-.2631;-2.2383,-1.8756,1.1139;-3.1325,1.6052,-.0123;-1.8584,1.8912,1.7266;-1.4011,2.8683,.3305;-3.7669,.2394,.2904;-3.056,-.6585,-1.5631;-4.2252,-1.6117,-.6721;-3.8169,2.3971,.3349;-3.0465,1.73,-1.1051;-3.6553,.0124,1.3659;-4.8503,.3608,.131;1.6969,-.2602,-.3667;2.1079,-.755,1.0251;3.775,-.1878,-.4573;1.9703,1.2119,-.6582;1.5752,-.973,-1.1844;3.6258,-.907,.8603;1.8203,.0034,1.7717;1.5986,-1.688,1.3099;3.4961,1.2948,-.4889;4.3516,-.6442,-1.2687;1.6541,1.4562,-1.6832;1.3838,1.8518,.0283;3.9102,-1.9646,.7569;4.2323,-.4813,1.6829;3.8028,1.8007,.4445;3.9986,1.8094,-1.3201; 1.3767472 0.3554179 0.3086549 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= 319 319 319 319 319 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -545.974345610920 -545.974345611 1 0.4870 5.391587118468e+02 -3.061827822452e+03 1.076205662527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221012346 LenY= 3220909505 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. 0.4870 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.45D+02 9.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.42D+01 4.80D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 9.98D-01 1.61D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.93D-02 1.82D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.80D-04 1.25D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.59D-06 1.06D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.33D-08 7.26D-06. 49 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.60D-11 6.13D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.64D-13 5.07D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 4.85D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 813 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.81 Bohr**3. 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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) 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