Gaussian 16 GINC-N7003 ZW519 K-TS-cyclooctyne-fo_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 56 56 320 (5D, 7F) def2SVP 105 105 105 105 105 105 105 C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;29;5;6;9;10;12;13;15;16;17;18;19;20;27;28;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.411,.1733,-.3583;-.7721,1.6133,-.4447;-.9275,-.9544,-.3441;-2.2806,1.791,-.6439;-.4457,2.1376,.4709;-.2293,2.0932,-1.2755;-1.9598,-1.982,-.2319;-3.188,1.1629,.4342;-2.4825,2.8737,-.6939;-2.5546,1.3853,-1.6325;-3.1383,-1.4858,.6236;-2.3175,-2.2435,-1.2436;-1.5678,-2.9199,.1985;-3.8398,-.2083,.1399;-2.6431,1.1113,1.3935;-4.015,1.8692,.6087;-3.8844,-2.297,.6698;-2.7851,-1.3336,1.658;-4.0452,-.2909,-.9427;-4.8305,-.2015,.6225;1.5206,.0665,-.0919;1.9142,-1.3431,-.5778;1.7236,.3039,1.4283;3.3776,.3074,-.1257;2.3509,1.0836,-.8425;3.4455,-1.1126,-.6532;1.4101,-1.5918,-1.5268;1.6236,-2.1004,.1635;3.2496,.5061,1.3855;1.4017,-.5756,2.0025;1.1492,1.1703,1.795;2.3296,.9796,-1.9338;2.2069,2.1201,-.516;4.0289,-1.7782,-.0033;3.858,-1.1809,-1.6719;3.5943,1.4962,1.7242;3.8096,-.2534,1.9477; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525704.1.houk_pod_xgold.q/Gau-24204.inp" -scrdir="/work/9525704.1.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 K-TS-cyclooctyne-fo_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 37 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 12 1 1 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R39 1 1 1 2 2 2 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 25 25 26 26 29 29 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 25 26 27 28 29 30 31 25 26 29 32 33 34 35 36 37 1.4872 1.2404 1.9528 1.532 1.1044 1.1024 1.4609 1.5428 1.1024 1.1032 1.5384 1.1045 1.1039 1.5464 1.1045 1.1014 1.5357 1.1031 1.1036 1.105 1.102 1.5422 1.5519 1.5123 1.5503 1.103 1.0989 1.5399 1.0986 1.1023 1.4732 1.5164 1.5296 1.0965 1.0962 1.0981 1.1011 1.1017 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 21 21 26 26 27 21 21 21 29 29 30 25 25 26 21 21 21 24 24 32 22 22 22 24 24 34 23 23 23 24 24 36 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 25 23 25 25 26 27 28 27 28 28 29 30 31 30 31 31 26 29 29 24 32 33 32 33 33 24 34 35 34 35 35 24 36 37 36 37 37 141.2468 107.5206 111.1401 111.0393 109.8618 110.2302 110.1041 109.6567 105.819 159.161 116.1744 107.4644 108.5656 108.8987 109.2915 105.9621 110.9256 108.9682 112.1228 109.7351 109.2254 105.7193 118.422 109.617 106.9292 109.3793 106.3978 105.2327 116.3046 107.7167 108.6971 108.4152 109.0639 106.1776 119.022 109.3335 106.8672 109.3405 106.1347 105.2171 105.0366 104.7534 116.013 114.5214 108.5569 108.15 97.5565 111.1335 110.4773 116.3021 113.3641 107.7069 97.0371 110.5606 112.2023 114.2067 114.9837 107.623 110.8153 110.7277 117.9743 77.6912 114.8059 114.5808 116.5985 116.4112 112.5565 94.4804 113.9448 113.9426 112.6745 113.3688 108.1134 95.3515 114.8028 113.5897 113.2216 111.9141 107.7323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 25 25 25 1 1 1 22 22 22 25 25 25 1 1 1 22 22 22 23 23 23 21 21 21 27 27 27 28 28 28 21 21 21 30 30 30 31 31 31 26 26 26 29 29 29 25 25 25 29 29 29 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 4 5 6 4 5 6 7 7 22 23 25 22 23 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 24 32 33 24 32 33 24 32 33 24 34 35 24 34 35 24 34 35 24 36 37 24 36 37 24 36 37 21 32 33 21 32 33 22 34 35 22 34 35 23 36 37 23 36 37 -3.6204 118.4204 -125.3466 -179.5508 -57.5099 58.7231 -15.2181 160.6208 -157.4782 81.5149 -37.6255 25.2519 -95.755 145.1045 57.4736 179.6806 -66.128 -64.4261 57.7809 171.9724 179.5342 -58.2588 55.9326 -24.7908 96.1197 -147.2025 -99.2577 27.1435 140.7248 139.2942 -94.3046 19.2768 23.9664 150.3677 -96.051 57.9136 179.7742 -65.5869 -62.543 59.3177 173.9565 -178.0066 -56.146 58.4929 94.4118 -32.1743 -145.5679 -32.1033 -158.6894 87.917 -145.2969 88.1169 -25.2767 -79.2591 47.3237 160.3479 159.2495 -74.1677 38.8565 44.0512 170.634 -76.3418 165.7902 43.7514 -75.7483 -79.8558 158.1054 38.6057 41.0951 -80.9437 159.5566 -167.7881 73.0321 -47.1224 77.6921 -41.4877 -161.6422 -43.4829 -162.6626 77.1829 -179.6787 -65.8501 66.6908 -61.7522 52.0764 -175.3827 63.0515 176.88 -50.579 2.5159 119.7667 -115.5259 120.6328 -122.1164 2.591 -113.6982 3.5526 128.2599 -0.2857 118.37 -117.0253 116.0399 -125.3044 -0.6997 -118.8126 -0.1569 124.4478 67.001 -44.7755 178.5325 -65.8759 -177.6523 45.6557 -48.7774 -167.0676 69.7317 80.3212 -37.969 -161.1697 46.5047 -73.407 164.599 -82.6347 157.4535 35.4596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 335 A 320 A 529 335 1016.3378273856 37 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 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11398 0.00124 0.00143 0.00156 0.00201 0.00227 0.00290 0.00413 0.00515 0.00707 0.01504 0.01690 0.01750 0.02231 0.02283 0.02432 0.02507 0.02710 0.03401 0.03478 0.03599 0.03606 0.03728 0.03787 0.03806 0.03863 0.03949 0.03973 0.04235 0.04402 0.04482 0.04538 0.04592 0.04632 0.04831 0.05110 0.05348 0.05428 0.05602 0.06353 0.06458 0.06485 0.06947 0.07130 0.07386 0.07615 0.07650 0.07672 0.07793 0.07862 0.08078 0.08116 0.08410 0.08573 0.09192 0.09504 0.09973 0.10406 0.11128 0.11270 0.11848 0.12369 0.16243 0.17007 0.17153 0.18643 0.20636 0.20742 0.22092 0.23184 0.23620 0.24014 0.26606 0.26798 0.27000 0.27516 0.28700 0.28819 0.29288 0.31363 0.32794 0.33136 0.33154 0.33222 0.33275 0.33426 0.33467 0.33498 0.33568 0.33613 0.33655 0.33704 0.33731 0.33837 0.33914 0.33979 0.34465 0.34529 0.34618 0.34738 0.34912 0.35077 0.35209 0.36482 0.91480 4.302114220e-16 0.00000000e+00 Linear search 1 2 0.00000148 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 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.79208 2.32606 4.06739 2.90153 2.08670 2.08187 2.75914 2.91543 2.08331 2.08474 2.91018 2.08600 2.08438 2.92938 2.08693 2.08115 2.90694 2.08388 2.08500 2.08767 2.08177 2.90671 2.91703 2.83315 2.92064 2.08246 2.07677 2.91274 2.07585 2.08357 2.80800 2.88883 2.89981 2.07223 2.07212 2.07593 2.08166 2.08226 2.07606 2.54015 1.81303 1.92549 1.92370 1.90988 1.93718 1.92387 1.91879 1.84920 2.79328 2.02932 1.87624 1.89563 1.90022 1.90445 1.84970 1.91220 1.90792 1.95911 1.91687 1.91501 1.85178 2.07031 1.91149 1.86082 1.91110 1.85879 1.83586 2.02294 1.88127 1.89834 1.89753 1.90311 1.85332 2.07533 1.91062 1.86522 1.90787 1.85311 1.83580 1.81098 1.79514 2.03048 2.02251 1.90515 1.90163 1.68807 1.94956 1.93564 2.02232 1.98598 1.87783 1.68421 1.93716 1.96156 1.99096 2.00888 1.87745 1.92023 1.91800 2.04751 1.35490 2.01242 2.01214 2.02746 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 2.32606 4.06739 2.90153 2.08670 2.08187 2.75914 2.91543 2.08331 2.08474 2.91018 2.08600 2.08438 2.92938 2.08693 2.08115 2.90694 2.08388 2.08500 2.08767 2.08177 2.90671 2.91703 2.83315 2.92064 2.08246 2.07677 2.91274 2.07585 2.08357 2.80800 2.88883 2.89981 2.07223 2.07212 2.07593 2.08166 2.08226 2.07606 2.54015 1.81303 1.92549 1.92370 1.90988 1.93718 1.92387 1.91879 1.84920 2.79328 2.02932 1.87624 1.89563 1.90022 1.90445 1.84970 1.91220 1.90792 1.95911 1.91687 1.91501 1.85178 2.07031 1.91149 1.86082 1.91111 1.85879 1.83586 2.02294 1.88127 1.89834 1.89753 1.90311 1.85332 2.07533 1.91062 1.86522 1.90787 1.85311 1.83580 1.81098 1.79514 2.03048 2.02251 1.90515 1.90163 1.68807 1.94956 1.93564 2.02232 1.98598 1.87783 1.68421 1.93716 1.96156 1.99096 2.00888 1.87745 1.92023 1.91800 2.04751 1.35490 2.01242 2.01214 2.02746 2.02394 1.96193 1.66610 1.98511 1.99671 1.95791 1.97306 1.88130 1.67204 2.00367 1.98094 1.97195 1.95312 1.87892 -0.13935 1.97905 -2.26942 3.12627 -1.03851 0.99621 -0.18936 2.82381 -2.66895 1.50028 -0.57658 0.54736 -1.56659 2.63973 0.93957 3.07358 -1.21551 -1.17048 0.96353 2.95763 3.08047 -1.06871 0.92539 -0.36101 1.74032 -2.49311 -1.65973 0.55066 2.52847 2.50210 -1.57069 0.40711 0.49077 2.70117 -1.60422 0.93384 3.06389 -1.21701 -1.16203 0.96802 2.97031 3.09208 -1.06106 0.94123 1.73798 -0.47125 -2.45083 -0.47259 -2.68182 1.62179 -2.44917 1.62479 -0.35479 -1.44638 0.76415 2.73625 2.71541 -1.35724 0.61486 0.70197 2.91250 -1.39859 2.93612 0.81876 -1.27588 -1.39360 2.77222 0.67758 0.76048 -1.35689 2.83166 -2.93928 1.26853 -0.83483 1.38126 -0.69412 -2.79748 -0.77466 -2.85004 1.32979 3.13456 -1.17104 1.16087 -1.10772 0.86986 -3.08141 1.11651 3.09409 -0.85718 0.01661 2.06127 -2.04942 2.07776 -2.16077 0.01173 -2.01487 0.02979 2.20229 -0.00401 2.06666 -2.04503 2.02883 -2.18369 -0.01219 -2.07170 -0.00103 2.17047 1.14269 -0.81765 3.10286 -1.13730 -3.09764 0.82287 -0.81032 -2.87686 1.27453 1.39872 -0.66783 -2.79963 0.79797 -1.29768 2.86127 -1.41215 2.77538 0.65115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000008 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.681708e-14 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 R39 1 1 1 2 2 2 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 25 25 26 26 29 29 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 25 26 27 28 29 30 31 25 26 29 32 33 34 35 36 37 1.4775 1.2309 2.1524 1.5354 1.1042 1.1017 1.4601 1.5428 1.1024 1.1032 1.54 1.1039 1.103 1.5502 1.1044 1.1013 1.5383 1.1027 1.1033 1.1047 1.1016 1.5382 1.5436 1.4992 1.5455 1.102 1.099 1.5414 1.0985 1.1026 1.4859 1.5287 1.5345 1.0966 1.0965 1.0985 1.1016 1.1019 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 21 21 26 26 27 21 21 21 29 29 30 25 25 26 21 21 21 24 24 32 22 22 22 24 24 34 23 23 23 24 24 36 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 25 23 25 25 26 27 28 27 28 28 29 30 31 30 31 31 26 29 29 24 32 33 32 33 33 24 34 35 34 35 35 24 36 37 36 37 37 145.5401 103.8792 110.3226 110.2197 109.4279 110.9921 110.2294 109.9386 105.9511 160.0434 116.2713 107.5005 108.6117 108.8744 109.1167 105.9799 109.5608 109.3156 112.249 109.8285 109.7219 106.099 118.6199 109.5201 106.6172 109.4983 106.501 105.187 115.9058 107.7886 108.7666 108.7203 109.0399 106.1873 118.9074 109.4702 106.8693 109.313 106.1754 105.1834 103.7614 102.8537 116.3381 115.8814 109.1573 108.9556 96.7194 111.7017 110.9039 115.8705 113.7884 107.5915 96.4981 110.9914 112.3893 114.0739 115.1004 107.5697 110.021 109.8931 117.3137 77.63 115.303 115.2874 116.1649 115.963 112.4103 95.4604 113.7387 114.4028 112.1798 113.0481 107.7908 95.8006 114.8017 113.4997 112.9846 111.9056 107.654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 25 25 25 1 1 1 22 22 22 25 25 25 1 1 1 22 22 22 23 23 23 21 21 21 27 27 27 28 28 28 21 21 21 30 30 30 31 31 31 26 26 26 29 29 29 25 25 25 29 29 29 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 4 5 6 4 5 6 7 7 22 23 25 22 23 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 24 32 33 24 32 33 24 32 33 24 34 35 24 34 35 24 34 35 24 36 37 24 36 37 24 36 37 21 32 33 21 32 33 22 34 35 22 34 35 23 36 37 23 36 -7.9841 113.3913 -130.028 179.1224 -59.5022 57.0785 -10.8494 161.7922 -152.9194 85.9597 -33.0357 31.3616 -89.7593 151.2453 53.8335 176.1031 -69.6434 -67.0635 55.2062 169.4596 176.4979 -61.2324 53.021 -20.6844 99.7128 -142.8445 -95.0954 31.5507 144.8703 143.36 -89.9939 23.3257 28.1193 154.7653 -91.915 53.505 175.5478 -69.7293 -66.5794 55.4634 170.1863 177.1631 -60.7941 53.9288 99.5789 -27.0006 -140.422 -27.0776 -153.657 92.9215 -140.3271 93.0934 -20.328 -82.8712 43.7827 156.7757 155.5818 -77.7643 35.2287 40.2199 166.8738 -80.1332 168.2275 46.9113 -73.1024 -79.8474 158.8364 38.8226 43.5721 -77.7441 162.2421 -168.4084 72.6814 -47.8324 79.1401 -39.7701 -160.2839 -44.3848 -163.295 76.1912 179.5973 -67.0957 66.5131 -63.4678 49.8393 -176.552 63.9712 177.2782 -49.113 0.9519 118.1022 -117.4229 119.0469 -123.8028 0.6721 -115.4433 1.707 126.1819 -0.23 118.4108 -117.1716 116.2433 -125.116 -0.6984 -118.6998 -0.059 124.3586 65.4716 -46.8479 177.781 -65.1623 -177.4817 47.1472 -46.4277 -164.8318 73.0251 80.1405 -38.2636 -160.4067 45.7204 -74.3515 163.9389 -80.9103 159.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0325296944 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 0 180.16049999999996 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1.2118871 0.3391394 0.3035774 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= 334 334 334 334 334 MxSgAt= 37 MxSgA2= 37. 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= 334 334 334 334 334 MxSgAt= 37 MxSgA2= 37. 1 0.5761 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11153 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.44D+02 8.16D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.30D+01 6.08D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.48D+00 2.22D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 3.40D-02 2.60D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 3.48D-04 1.42D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.13D-06 1.70D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.76D-08 1.21D-05. 48 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.05D-10 1.04D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.38D-12 6.88D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.12D-14 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 833 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.11 Bohr**3. 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0.004383 0.1267 0.9914 0.0314 0.0467 -0.0376 0.9982 0.9908 -0.125 -0.051 -0.1481 0.0111 0.1371 -19.88 1.483 18.396 -7.094 0.529 6.564 -6.631 0.495 6.136 1 C 13 -0.1673 0.9853 0.0349 0.7455 0.1032 0.6584 -0.6452 -0.1361 0.7518 -0.0584 0.0288 0.0297 -7.842 3.859 3.983 -2.798 1.377 1.421 -2.616 1.287 1.329 2 C 13 0.8485 -0.5211 -0.0928 0.0554 -0.0868 0.9947 0.5264 0.8491 0.0448 -0.5976 0.235 0.3625 -80.187 31.538 48.649 -28.613 11.254 17.359 -26.747 10.52 16.227 3 C 13 0.0715 0.997 0.0279 0.1377 -0.0376 0.9898 0.9879 -0.067 -0.14 -0.0061 -3.0E-4 0.0064 -0.812 -0.041 0.854 -0.29 -0.015 0.305 -0.271 -0.014 0.285 4 C 13 0.2126 0.7592 -0.6152 -0.2122 0.6504 0.7293 0.9538 -0.0245 0.2994 -0.0051 7.0E-4 0.0044 -2.728 0.376 2.352 -0.973 0.134 0.839 -0.91 0.125 0.785 5 H 1 0.3447 0.7218 0.6002 -0.2993 0.6905 -0.6585 0.8897 -0.0474 -0.454 -0.0055 0.001 0.0045 -2.943 0.547 2.396 -1.05 0.195 0.855 -0.982 0.182 0.799 6 H 1 0.9246 0.3795 0.0325 -0.3648 0.8576 0.3626 0.1097 -0.3471 0.9314 -0.0196 0.007 0.0127 -2.633 0.935 1.698 -0.94 0.334 0.606 -0.878 0.312 0.566 7 C 13 -0.5353 0.805 -0.2557 0.4215 0.517 0.745 0.732 0.2911 -0.6161 -0.004 0.0017 0.0022 -0.531 0.232 0.299 -0.189 0.083 0.107 -0.177 0.077 0.1 8 C 13 -0.2673 0.9606 0.0764 0.8357 0.2705 -0.4779 0.4797 0.0639 0.8751 -0.0013 6.0E-4 7.0E-4 -0.7 0.311 0.389 -0.25 0.111 0.139 -0.234 0.104 0.13 9 H 1 -0.3506 0.8611 0.3682 0.5612 -0.1215 0.8187 0.7497 0.4937 -0.4407 -0.0042 0.0018 0.0024 -2.221 0.946 1.275 -0.793 0.338 0.455 -0.741 0.316 0.425 10 H 1 0.7883 -0.1444 0.5981 -0.6101 -0.0587 0.7901 0.079 0.9878 0.1344 -0.0357 0.0177 0.018 -4.788 2.378 2.411 -1.709 0.848 0.86 -1.597 0.793 0.804 11 C 13 0.6979 0.5822 -0.4171 0.6841 -0.3695 0.6289 -0.212 0.7242 0.6562 -0.01 0.004 0.006 -5.341 2.147 3.195 -1.906 0.766 1.14 -1.782 0.716 1.066 12 H 1 0.3678 0.8911 0.2658 0.7639 -0.4525 0.4602 -0.5303 -0.0338 0.8471 -0.0125 0.0059 0.0066 -6.661 3.149 3.512 -2.377 1.124 1.253 -2.222 1.05 1.171 13 H 1 0.9207 -0.3199 0.2236 0.363 0.9123 -0.1894 -0.1434 0.2556 0.9561 -0.0047 0.002 0.0027 -0.633 0.273 0.361 -0.226 0.097 0.129 -0.211 0.091 0.12 14 C 13 -0.3772 0.7493 -0.5442 -0.0631 0.5655 0.8223 0.924 0.3445 -0.1661 -0.0035 0.0016 0.0019 -1.877 0.837 1.039 -0.67 0.299 0.371 -0.626 0.279 0.347 15 H 1 -0.6099 0.7617 -0.2188 -0.1841 0.1325 0.9739 0.7708 0.6343 0.0594 -0.0016 7.0E-4 8.0E-4 -0.845 0.397 0.447 -0.301 0.142 0.16 -0.282 0.133 0.149 16 H 1 0.8458 0.4646 0.2622 -0.2625 0.7904 -0.5536 -0.4644 0.3994 0.7904 -0.0048 0.0015 0.0033 -2.583 0.807 1.777 -0.922 0.288 0.634 -0.862 0.269 0.593 17 H 1 0.5091 -0.0224 0.8604 0.8378 0.2417 -0.4895 -0.197 0.9701 0.1418 -0.0065 0.0023 0.0043 -3.485 1.217 2.268 -1.244 0.434 0.809 -1.162 0.406 0.756 18 H 1 0.928 -0.3006 -0.22 0.3686 0.6556 0.6591 -0.0539 -0.6927 0.7192 -0.004 0.0018 0.0022 -2.141 0.976 1.165 -0.764 0.348 0.416 -0.714 0.326 0.389 19 H 1 0.9115 -0.3498 0.2164 0.23 0.8696 0.437 -0.341 -0.3486 0.873 -0.002 8.0E-4 0.0012 -1.088 0.433 0.655 -0.388 0.155 0.234 -0.363 0.144 0.219 20 H 1 0.9779 -0.0559 -0.2015 -0.099 0.7251 -0.6815 0.1842 0.6864 0.7035 -0.3373 0.1571 0.1802 -45.267 21.084 24.183 -16.152 7.523 8.629 -15.099 7.033 8.067 21 C 13 -0.5262 0.7056 -0.4745 -0.2004 0.4395 0.8756 0.8264 0.5558 -0.0899 -0.0205 -0.0179 0.0384 -2.748 -2.401 5.149 -0.981 -0.857 1.837 -0.917 -0.801 1.718 22 C 13 -0.3464 -0.5449 0.7636 -0.2799 0.8369 0.4703 0.8953 0.0508 0.4425 -0.022 -0.0192 0.0412 -2.952 -2.578 5.53 -1.053 -0.92 1.973 -0.985 -0.86 1.844 23 C 13 -0.446 0.688 0.5725 0.0737 -0.6092 0.7896 0.892 0.3943 0.221 -0.3861 -0.3791 0.7651 -51.805 -50.867 102.671 -18.485 -18.151 36.636 -17.28 -16.967 34.247 24 C 13 0.1529 -0.5581 0.8156 0.6049 0.7055 0.3694 0.7815 -0.4368 -0.4454 -0.0099 -0.0047 0.0147 -1.329 -0.637 1.966 -0.474 -0.227 0.702 -0.443 -0.212 0.656 25 C 13 0.9661 -0.205 -0.1568 0.2071 0.2535 0.9449 0.154 0.9454 -0.2874 -0.0111 -0.0045 0.0155 -1.485 -0.598 2.084 -0.53 -0.214 0.743 -0.495 -0.2 0.695 26 C 13 0.7921 -0.2883 0.5381 0.0383 0.9032 0.4274 -0.6092 -0.3179 0.7265 -0.0125 0.003 0.0094 -6.645 1.623 5.022 -2.371 0.579 1.792 -2.217 0.541 1.675 27 H 1 0.8425 -0.5249 -0.121 -0.0872 -0.3545 0.931 0.5316 0.7738 0.3444 -0.012 0.0027 0.0094 -6.428 1.426 5.002 -2.294 0.509 1.785 -2.144 0.476 1.668 28 H 1 0.9595 0.0462 -0.2779 -0.0294 0.9975 0.0641 0.2801 -0.0534 0.9585 -0.0161 -0.0012 0.0173 -2.159 -0.165 2.324 -0.77 -0.059 0.829 -0.72 -0.055 0.775 29 C 13 -0.5309 -0.1704 0.8301 -0.471 0.8736 -0.122 0.7044 0.4558 0.5441 -0.0091 0.0015 0.0076 -4.872 0.807 4.065 -1.738 0.288 1.45 -1.625 0.269 1.356 30 H 1 -0.4591 -0.4144 0.7858 0.1735 0.8257 0.5368 0.8713 -0.3828 0.3072 -0.0067 1.0E-4 0.0065 -3.555 0.067 3.488 -1.269 0.024 1.245 -1.186 0.022 1.163 31 H 1 0.7678 0.2297 0.598 -0.0521 0.9528 -0.2992 -0.6385 0.1986 0.7435 -0.0096 -0.0036 0.0132 -5.141 -1.903 7.044 -1.835 -0.679 2.513 -1.715 -0.635 2.35 32 H 1 0.6972 0.7109 -0.0922 0.1338 -0.0028 0.991 0.7043 -0.7033 -0.0971 -0.0099 -0.0032 0.0131 -5.262 -1.715 6.977 -1.878 -0.612 2.489 -1.755 -0.572 2.327 33 H 1 0.776 0.1215 -0.6189 0.6178 0.0511 0.7847 -0.127 0.9913 0.0354 -0.007 -0.0054 0.0125 -3.758 -2.904 6.662 -1.341 -1.036 2.377 -1.254 -0.969 2.222 34 H 1 0.8218 0.3999 0.4058 -0.5687 0.533 0.6265 -0.0342 0.7457 -0.6654 -0.0073 -0.0059 0.0132 -3.894 -3.157 7.051 -1.39 -1.126 2.516 -1.299 -1.053 2.352 35 H 1 0.5869 0.7498 0.3056 0.8026 -0.4891 -0.3414 0.1065 -0.4456 0.8889 -0.007 -0.0058 0.0128 -3.742 -3.096 6.838 -1.335 -1.105 2.44 -1.248 -1.033 2.281 36 H 1 2.63703216e-01 9.91120676e-03 1.44924115e-01 2.32918283e+02 1.55859696e+01 1.53706343e+02 -1.52574431e+00 -1.11689460e+00 1.26714665e+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 37 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 6 6 1 1 6 1 1 1 1 1 1 1 1 0.037833134 0.022184497 0.002969216 -0.006195163 -0.001529737 -0.000494402 -0.012254921 -0.023694001 0.001082605 0.000021153 0.001652373 -0.000129844 0.000045278 -0.000407594 0.000202556 0.000080879 -0.000363381 -0.000090277 -0.002468385 0.002699107 -0.001273242 -0.000044731 0.000086717 0.000052725 -0.000507062 -0.000082566 -0.000138853 -0.000090536 0.000029481 -0.000092225 -0.000421814 -0.000551308 0.000090696 -0.000389817 -0.000289860 0.000055087 0.000698156 0.000296611 0.000200168 -0.000108565 -0.000045595 -0.000007952 0.000000708 -0.000009496 0.000055466 0.000023809 -0.000086569 0.000030427 -0.000055435 0.000117263 0.000088526 0.000000576 0.000012000 0.000019130 -0.000024456 -0.000004660 -0.000001301 0.000022025 0.000002202 -0.000021013 -0.054808358 -0.002777966 -0.002308408 0.000204397 0.002706058 0.001863334 -0.001484440 -0.001566133 -0.004681862 0.041641384 0.005963507 0.001242089 -0.004231525 -0.004987762 0.004038167 -0.001395040 0.002203626 0.002062370 0.001532337 0.000471815 0.000490777 0.000010492 -0.000294739 -0.000313433 0.001702293 -0.001773633 -0.004520620 0.000060869 0.000077750 0.000137276 0.000760174 -0.000092386 -0.000617970 0.000229775 -0.000319690 0.000169599 0.000415804 -0.000063738 0.000248380 0.000024617 -0.000054997 0.000051963 -0.000317696 0.000585906 0.000152250 -0.000596838 -0.000040116 -0.000673301 0.000086921 -0.000052986 0.000061899 0.054808358 0.008292903 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3278 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.69D+02 9.20D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 4.66D+01 8.26D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.74D+00 2.32D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 3.92D-02 2.53D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 4.23D-04 1.51D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 4.00D-06 1.61D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.59D-08 1.24D-05. 49 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.68D-10 1.01D-06. 6 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.91D-12 9.42D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.69D-14 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 835 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2735 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.69D+02 9.32D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 4.90D+01 1.00D+00. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.71D+00 2.06D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 3.68D-02 2.26D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 4.13D-04 1.60D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.99D-06 1.49D-04. 110 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.59D-08 1.08D-05. 50 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.65D-10 1.08D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.96D-12 9.89D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.69D-14 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 834 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2727 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.68D+02 9.31D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 4.89D+01 1.01D+00. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.69D+00 2.04D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 3.64D-02 2.25D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 4.09D-04 1.58D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.96D-06 1.57D-04. 110 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.57D-08 1.37D-05. 49 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.64D-10 1.16D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.96D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.70D-14 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 833 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2729 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.68D+02 9.31D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 4.89D+01 1.01D+00. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.69D+00 2.04D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 3.64D-02 2.25D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 4.09D-04 1.58D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.96D-06 1.56D-04. 110 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.57D-08 1.37D-05. 49 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.64D-10 1.16D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.96D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.70D-14 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 833 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -583.880256276729 -583.947630233692 -0.067373956963 -584.016644161646 -0.069013927953 -584.033162521265 -0.016518359620 -584.035395205709 -0.002232684443 -584.037007580936 -0.001612375227 -584.037772145009 -0.000764564073 -584.038255138078 -0.000482993069 -584.038521885493 -0.000266747414 -584.038659922265 -0.000138036772 -584.038722381060 -0.000062458796 -584.038748204718 -0.000025823657 -584.038756241555 -0.000008036837 -584.038757698081 -0.000001456526 -584.038757804290 -0.000000106209 -584.038757831916 -0.000000027626 -584.038757837543 -0.000000005627 -584.038757838606 -0.000000001063 -584.038757838793 -0.000000000188 -584.038757838863 -0.000000000070 -584.038757838865 -0.000000000001 -584.038757838867 -0.000000000002 -584.038757839 22 0.2729 5.768289748631e+02 -3.361969576650e+03 1.194545530878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220992352 LenY= 3220879686 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. 0.2729 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.68D+02 9.31D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 4.89D+01 1.01D+00. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.69D+00 2.04D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 3.64D-02 2.25D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 4.09D-04 1.58D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.96D-06 1.56D-04. 110 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.57D-08 1.37D-05. 49 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.64D-10 1.16D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.96D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.70D-14 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 833 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.067 16.479 154.982 -0.484 -0.896 127.177 237.162 29.093 183.895 -1.630 -0.721 151.401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C H H C C H H C H H C H H H H H H C C C C C C H H C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 13 1 1 1 1 1 1 1 1 -0.08277 0.02999 0.08547 -0.00860 -0.00119 -0.00135 -0.01013 -0.00017 -0.00027 0.00007 0.01979 0.00112 0.00569 0.00052 0.00003 0.00022 0.00068 -0.00022 0.00002 -0.00003 0.07190 -0.04496 -0.04349 -0.10635 0.00345 0.01879 0.00028 0.00039 0.02433 0.00026 0.00082 -0.00035 -0.00063 -0.00023 -0.00266 -0.00262 -0.00024 -46.52351 16.85891 48.04430 -4.83567 -2.65183 -3.00659 -5.69416 -0.09294 -0.59835 0.16076 11.12535 2.49380 12.72306 0.28987 0.07557 0.48712 1.52210 -0.49497 0.04851 -0.07118 40.41706 -25.27115 -24.44447 -59.77800 1.94172 10.56386 0.61904 0.86366 13.67690 0.57208 1.84053 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-0.003683 0.991 -0.1316 -0.0226 0.0181 -0.0349 0.9992 0.1323 0.9907 0.0322 -0.1175 0.0125 0.105 -15.767 1.678 14.089 -5.626 0.599 5.027 -5.259 0.56 4.7 1 C 13 -0.0747 -0.0072 0.9972 0.9795 0.1872 0.0747 -0.1872 0.9823 -0.0069 -0.0146 -0.0134 0.028 -1.963 -1.8 3.764 -0.701 -0.642 1.343 -0.655 -0.601 1.256 2 C 13 0.491 0.8685 0.0682 0.0216 -0.0904 0.9957 0.8709 -0.4874 -0.0632 -0.1928 -0.1185 0.3113 -25.878 -15.897 41.775 -9.234 -5.673 14.906 -8.632 -5.303 13.935 3 C 13 0.966 -0.1902 -0.1752 0.175 -0.0184 0.9844 0.1904 0.9816 -0.0155 -0.0053 0.0013 0.004 -0.712 0.175 0.537 -0.254 0.062 0.192 -0.237 0.058 0.179 4 C 13 0.842 0.3511 0.4096 -0.5363 0.463 0.7057 -0.0581 0.8139 -0.5781 -0.0019 -3.0E-4 0.0022 -1.01 -0.139 1.15 -0.36 -0.05 0.41 -0.337 -0.046 0.383 5 H 1 0.7312 0.3449 -0.5886 0.6755 -0.4863 0.5543 0.0951 0.8029 0.5885 -0.002 -5.0E-4 0.0024 -1.045 -0.262 1.306 -0.373 -0.093 0.466 -0.348 -0.087 0.436 6 H 1 0.1097 -0.435 0.8937 -0.3167 0.837 0.4463 0.9422 0.332 0.046 -0.0058 -0.0037 0.0095 -0.775 -0.496 1.271 -0.277 -0.177 0.454 -0.259 -0.166 0.424 7 C 13 0.8368 0.41 -0.3629 0.2174 0.3596 0.9074 -0.5025 0.8382 -0.2117 -0.0011 -9.0E-4 0.0021 -0.152 -0.125 0.277 -0.054 -0.044 0.099 -0.051 -0.042 0.092 8 C 13 0.809 0.3468 -0.4746 0.4872 0.0563 0.8715 -0.329 0.9362 0.1234 -2.0E-4 -2.0E-4 5.0E-4 -0.125 -0.117 0.242 -0.045 -0.042 0.086 -0.042 -0.039 0.081 9 H 1 -0.5772 -0.4182 0.7014 0.7683 0.0129 0.64 -0.2767 0.9083 0.3139 -0.0012 -6.0E-4 0.0018 -0.665 -0.322 0.987 -0.237 -0.115 0.352 -0.222 -0.107 0.329 10 H 1 0.3742 0.8734 -0.3118 -0.4257 0.4605 0.7789 0.8239 -0.1587 0.5441 -0.0105 -0.0102 0.0208 -1.411 -1.374 2.785 -0.503 -0.49 0.994 -0.471 -0.458 0.929 11 C 13 -0.1471 0.6328 0.7602 0.7248 -0.4541 0.5182 0.6731 0.6272 -0.3918 -0.0032 -0.0021 0.0053 -1.715 -1.129 2.843 -0.612 -0.403 1.015 -0.572 -0.376 0.948 12 H 1 -0.5319 -0.0788 0.8431 0.7628 -0.4769 0.4367 0.3677 0.8754 0.3138 -0.0034 -0.0031 0.0065 -1.812 -1.635 3.447 -0.647 -0.583 1.23 -0.604 -0.545 1.15 13 H 1 -0.0428 0.3312 0.9426 0.3698 0.8817 -0.293 0.9281 -0.3361 0.1602 -0.0015 -0.0012 0.0027 -0.198 -0.165 0.363 -0.071 -0.059 0.13 -0.066 -0.055 0.121 14 C 13 0.533 0.6377 0.5561 0.7491 -0.05 -0.6606 -0.3935 0.7687 -0.5043 -0.001 -8.0E-4 0.0018 -0.524 -0.442 0.966 -0.187 -0.158 0.345 -0.175 -0.148 0.322 15 H 1 0.6642 0.6212 0.4159 -0.4324 -0.1346 0.8916 -0.6098 0.772 -0.1792 -5.0E-4 -4.0E-4 8.0E-4 -0.25 -0.197 0.447 -0.089 -0.07 0.16 -0.084 -0.066 0.149 16 H 1 -0.4225 0.41 0.8083 -0.3006 0.7779 -0.5517 0.8551 0.4761 0.2054 -0.0019 -8.0E-4 0.0027 -1.001 -0.433 1.434 -0.357 -0.154 0.512 -0.334 -0.144 0.478 17 H 1 -0.2033 0.9631 0.1762 0.8247 0.2655 -0.4994 0.5278 -0.0438 0.8483 -0.0024 -0.0011 0.0035 -1.266 -0.61 1.877 -0.452 -0.218 0.67 -0.422 -0.204 0.626 18 H 1 0.1245 0.8364 -0.5338 0.4067 0.4477 0.7963 0.905 -0.3162 -0.2844 -0.0013 -0.0011 0.0024 -0.709 -0.577 1.285 -0.253 -0.206 0.459 -0.236 -0.192 0.429 19 H 1 -0.2824 -0.4042 0.87 0.2641 0.8391 0.4755 0.9222 -0.364 0.1302 -7.0E-4 -5.0E-4 0.0011 -0.359 -0.244 0.603 -0.128 -0.087 0.215 -0.12 -0.081 0.201 20 H 1 0.196 0.7858 0.5866 0.0886 -0.6099 0.7875 0.9766 -0.1024 -0.1891 -0.1903 -0.1754 0.3657 -25.537 -23.54 49.077 -9.112 -8.4 17.512 -8.518 -7.852 16.37 21 C 13 0.8567 0.4899 -0.1615 0.0075 0.3011 0.9536 -0.5158 0.8181 -0.2542 -0.0288 0.0121 0.0166 -3.862 1.628 2.234 -1.378 0.581 0.797 -1.288 0.543 0.745 22 C 13 0.9137 0.1165 0.3893 -0.1417 0.9892 0.0366 -0.3808 -0.0886 0.9204 -0.0294 0.0121 0.0172 -3.941 1.627 2.314 -1.406 0.58 0.826 -1.315 0.543 0.772 23 C 13 0.8913 0.4142 0.1843 0.0843 -0.5508 0.8304 -0.4455 0.7246 0.5258 -0.5305 0.2605 0.2699 -71.185 34.962 36.224 -25.401 12.475 12.925 -23.745 11.662 12.083 24 C 13 0.8317 -0.4122 -0.3721 0.072 0.7445 -0.6638 0.5506 0.5252 0.6488 -0.0097 0.0043 0.0054 -1.301 0.581 0.721 -0.464 0.207 0.257 -0.434 0.194 0.24 25 C 13 0.2547 0.9047 -0.3415 -0.0014 0.3535 0.9354 0.967 -0.2378 0.0913 -0.0143 4.0E-4 0.0139 -1.913 0.052 1.861 -0.683 0.019 0.664 -0.638 0.017 0.621 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0.0081 -5.097 0.758 4.339 -1.819 0.27 1.548 -1.7 0.253 1.447 33 H 1 -0.0501 0.9972 -0.0554 0.4963 0.073 0.8651 0.8667 0.0159 -0.4986 -0.0085 0.0036 0.0049 -4.51 1.917 2.593 -1.609 0.684 0.925 -1.504 0.639 0.865 34 H 1 0.0099 0.7105 -0.7036 -0.5195 0.6049 0.6035 0.8544 0.3596 0.3751 -0.009 0.0039 0.0051 -4.797 2.097 2.7 -1.712 0.748 0.964 -1.6 0.699 0.901 35 H 1 0.172 -0.3365 0.9259 -0.6558 0.6622 0.3625 0.7351 0.6695 0.1068 -0.0089 0.0039 0.005 -4.75 2.068 2.682 -1.695 0.738 0.957 -1.584 0.69 0.895 36 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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-0.0149989 -0.0131084 -0.0164816 -0.0268711 0.0930019 0.0941776 0.0620829 0.1973953 0.0556033 0.0422689 0.2218185 0.0592993 0.0805257 0.2265864 -0.021421 -0.0767187 -0.1303725 0.0473438 0.0256963 -0.2226236 0.0224611 0.0632531 -1.1572531 -0.2797365 0.0197481 -0.3296286 -0.0454988 -0.0088492 0.1104202 0.006509 0.0072593 0.5022545 0.0922056 -0.0088577 0.2724052 0.0703903 -0.0563015 -0.1523693 -0.0844682 -0.0136473 0.403399 -0.0290691 -0.0823794 -0.1673043 0.0547863 0.0185947 -0.1908098 -0.0146528 0.1154615 0.0493235 -0.0489161 -0.0780153 0.0192711 0.0286338 -0.0267107 -0.0483782 -0.0604893 -0.0971912 0.0491287 -0.0484265 0.0225869 -0.0186706 -0.0279197 0.0429819 0.0241448 0.074786 -0.0093351 0.3386538 0.0908893 0.0886513 0.1563372 0.128111 0.0415952 0.2817394 0.0800636 0.1046894 0.0462768 -0.0314586 0.0300464 -0.0381704 -0.0460581 0.0894331 0.0135036 0.033172 0.0105281 0.0341471 0.0820516 0.0749292 0.095344 -0.0690638 -0.0971155 0.026427 -0.0509673 0.0086153 0.0670381 0.0050742 -0.0216521 -0.0236635 0.0554741 -0.0116969 0.0200405 0.0308356 -0.1098781 0.0700713 0.0441714 0.0056742 0.001936 -0.0983782 -0.02355 0.0287289 -0.0592007 0.0428642 -0.0269257 0.0535869 -0.0299979 0.1077977 -0.0226193 0.0422793 -0.0914307 0.0866581 0.0036251 -0.0247411 0.0202585 0.0572202 0.0455714 0.0473449 -0.0160832 0.150373 -0.0549815 -0.1353395 0.0099786 -0.0323148 -0.0253754 -0.1118847 -0.1119053 -0.1216077 -0.0893395 -0.0767044 -0.0078856 -0.02112 0.0392448 -0.0515962 0.1089946 -0.0224296 0.0923622 -0.0799551 0.035976 0.0013947 238.0493927|16.5159919|155.0192122|-0.6974902|-0.435537|127.157049 0.000000006 0.000000144 0.000000044 0.000000473 0.000000265 0.000000199 -0.000000334 0.000000328 -0.000000031 0.000000534 0.000000763 0.000000330 0.000000710 0.000000064 0.000000223 0.000000561 0.000000158 0.000000199 -0.000000663 0.000000612 -0.000000057 0.000000408 0.000000967 0.000000339 0.000000883 0.000000823 0.000000446 0.000000345 0.000000949 0.000000318 -0.000000433 0.000000930 0.000000091 -0.000000860 0.000000801 -0.000000070 -0.000000901 0.000000426 -0.000000165 -0.000000069 0.000001197 0.000000253 0.000000454 0.000000718 0.000000298 0.000000632 0.000001228 0.000000466 -0.000000680 0.000001172 0.000000067 -0.000000281 0.000000740 0.000000086 -0.000000186 0.000001321 0.000000244 -0.000000035 0.000001498 0.000000328 0.000000019 -0.000000552 -0.000000118 -0.000000486 -0.000000617 -0.000000275 0.000000171 -0.000000750 -0.000000124 0.000000084 -0.000001140 -0.000000234 0.000000297 -0.000000737 -0.000000081 -0.000000398 -0.000001110 -0.000000374 -0.000000608 -0.000000372 -0.000000263 -0.000000685 -0.000000582 -0.000000334 0.000000245 -0.000001239 -0.000000211 -0.000000080 -0.000000703 -0.000000183 0.000000476 -0.000000600 0.000000004 0.000000199 -0.000000629 -0.000000085 0.000000653 -0.000000726 0.000000026 -0.000000579 -0.000001349 -0.000000480 -0.000000491 -0.000001149 -0.000000407 0.000000587 -0.000001379 -0.000000142 0.000000034 -0.000001471 -0.000000325 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;29;5;6;9;10;12;13;15;16;17;18;19;20;27;28;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5298,.1527,-.3451;-.8164,1.5981,-.453;-1.0162,-.9744,-.2538;-2.321,1.8271,-.6562;-.4725,2.1101,.4629;-.2519,2.0514,-1.2834;-2.0071,-2.0306,-.0687;-3.2571,1.1773,.3838;-2.4931,2.916,-.6598;-2.5983,1.4724,-1.6633;-3.2291,-1.4659,.6794;-2.3176,-2.4169,-1.055;-1.5991,-2.894,.4833;-3.8713,-.21,.0657;-2.7502,1.1399,1.3642;-4.1026,1.8693,.5224;-3.9896,-2.2627,.732;-2.9383,-1.249,1.7213;-3.9479,-.3365,-1.0291;-4.9117,-.1895,.4273;1.6069,.0668,-.1007;1.9854,-1.3106,-.6714;1.7854,.237,1.423;3.4586,.3348,-.126;2.4001,1.1261,-.8053;3.5127,-1.077,-.7098;1.5025,-1.4951,-1.6446;1.6771,-2.1156,.0103;3.31,.4622,1.396;1.476,-.6704,1.9593;1.1954,1.0779,1.8237;2.3843,1.0727,-1.9005;2.2513,2.1471,-.4343;4.0818,-1.7676,-.0727;3.9529,-1.1098,-1.719;3.6395,1.4411,1.78;3.8769,-.313,1.9295; Gaussian 16 GINC-N7003 ZW519 K-TS-cyclooctyne-fo_tight_redo ES64L-G16RevC.02 105 C1[X(C15H22)] 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;29;5;6;9;10;12;13;15;16;17;18;19;20;27;28;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5298,.1527,-.3451;-.8164,1.5981,-.453;-1.0162,-.9744,-.2538;-2.321,1.8271,-.6562;-.4725,2.1101,.4629;-.2519,2.0514,-1.2834;-2.0071,-2.0306,-.0687;-3.2571,1.1773,.3838;-2.4931,2.916,-.6598;-2.5983,1.4724,-1.6633;-3.2291,-1.4659,.6794;-2.3176,-2.4169,-1.0551;-1.5991,-2.894,.4833;-3.8713,-.21,.0657;-2.7502,1.1399,1.3642;-4.1026,1.8693,.5224;-3.9896,-2.2627,.732;-2.9383,-1.249,1.7213;-3.9479,-.3365,-1.0291;-4.9117,-.1895,.4273;1.6069,.0668,-.1007;1.9854,-1.3106,-.6714;1.7854,.237,1.423;3.4586,.3348,-.126;2.4001,1.1261,-.8053;3.5127,-1.077,-.7098;1.5025,-1.4951,-1.6446;1.6771,-2.1156,.0103;3.31,.4622,1.396;1.476,-.6704,1.9593;1.1954,1.0779,1.8237;2.3843,1.0727,-1.9005;2.2513,2.1471,-.4343;4.0818,-1.7676,-.0727;3.9529,-1.1098,-1.719;3.6395,1.441,1.78;3.8769,-.313,1.9295; K-TS-cyclooctyne-fo_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 37 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 12 1 1 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9525704.1.houk_pod_xgold.q/Gau-24205.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 R39 1 1 1 2 2 2 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 25 25 26 26 29 29 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 25 26 27 28 29 30 31 25 26 29 32 33 34 35 36 37 1.4775 1.2309 2.1524 1.5354 1.1042 1.1017 1.4601 1.5428 1.1024 1.1032 1.54 1.1039 1.103 1.5502 1.1044 1.1013 1.5383 1.1027 1.1033 1.1047 1.1016 1.5382 1.5436 1.4992 1.5455 1.102 1.099 1.5414 1.0985 1.1026 1.4859 1.5287 1.5345 1.0966 1.0965 1.0985 1.1016 1.1019 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 21 21 26 26 27 21 21 21 29 29 30 25 25 26 21 21 21 24 24 32 22 22 22 24 24 34 23 23 23 24 24 36 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 25 23 25 25 26 27 28 27 28 28 29 30 31 30 31 31 26 29 29 24 32 33 32 33 33 24 34 35 34 35 35 24 36 37 36 37 37 145.5401 103.8792 110.3226 110.2197 109.4279 110.9921 110.2294 109.9386 105.9511 160.0434 116.2713 107.5005 108.6117 108.8744 109.1167 105.9799 109.5608 109.3156 112.249 109.8285 109.7219 106.099 118.6199 109.5201 106.6172 109.4983 106.501 105.187 115.9058 107.7886 108.7666 108.7203 109.0399 106.1873 118.9074 109.4702 106.8693 109.313 106.1754 105.1834 103.7614 102.8537 116.3381 115.8814 109.1573 108.9556 96.7194 111.7017 110.9039 115.8705 113.7884 107.5915 96.4981 110.9914 112.3893 114.0739 115.1004 107.5697 110.021 109.8931 117.3137 77.63 115.303 115.2874 116.1649 115.963 112.4103 95.4604 113.7387 114.4028 112.1798 113.0481 107.7908 95.8006 114.8017 113.4997 112.9846 111.9056 107.654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 25 25 25 1 1 1 22 22 22 25 25 25 1 1 1 22 22 22 23 23 23 21 21 21 27 27 27 28 28 28 21 21 21 30 30 30 31 31 31 26 26 26 29 29 29 25 25 25 29 29 29 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 4 5 6 4 5 6 7 7 22 23 25 22 23 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 24 32 33 24 32 33 24 32 33 24 34 35 24 34 35 24 34 35 24 36 37 24 36 37 24 36 37 21 32 33 21 32 33 22 34 35 22 34 35 23 36 37 23 36 37 -7.9841 113.3913 -130.028 179.1224 -59.5022 57.0785 -10.8494 161.7922 -152.9194 85.9597 -33.0357 31.3616 -89.7593 151.2453 53.8335 176.1031 -69.6434 -67.0635 55.2062 169.4596 176.4979 -61.2324 53.021 -20.6844 99.7128 -142.8445 -95.0954 31.5507 144.8703 143.36 -89.9939 23.3257 28.1193 154.7653 -91.915 53.505 175.5478 -69.7293 -66.5794 55.4634 170.1863 177.1631 -60.7941 53.9288 99.5789 -27.0006 -140.422 -27.0776 -153.657 92.9215 -140.3271 93.0934 -20.328 -82.8712 43.7827 156.7757 155.5818 -77.7643 35.2287 40.2199 166.8738 -80.1332 168.2275 46.9113 -73.1024 -79.8474 158.8364 38.8226 43.5721 -77.7441 162.2421 -168.4084 72.6814 -47.8324 79.1401 -39.7701 -160.2839 -44.3848 -163.295 76.1912 179.5973 -67.0957 66.5131 -63.4678 49.8393 -176.552 63.9712 177.2782 -49.113 0.9519 118.1022 -117.4229 119.0469 -123.8028 0.6721 -115.4433 1.707 126.1819 -0.23 118.4108 -117.1716 116.2433 -125.116 -0.6984 -118.6998 -0.059 124.3586 65.4716 -46.8479 177.781 -65.1623 -177.4817 47.1472 -46.4277 -164.8318 73.0251 80.1405 -38.2636 -160.4067 45.7204 -74.3515 163.9389 -80.9103 159.0178 37.3082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11398 0.00124 0.00143 0.00156 0.00201 0.00227 0.00290 0.00413 0.00515 0.00707 0.01504 0.01690 0.01750 0.02231 0.02283 0.02432 0.02507 0.02710 0.03401 0.03478 0.03599 0.03606 0.03728 0.03787 0.03806 0.03863 0.03949 0.03973 0.04235 0.04402 0.04482 0.04538 0.04592 0.04632 0.04831 0.05110 0.05348 0.05428 0.05602 0.06353 0.06458 0.06485 0.06947 0.07130 0.07386 0.07615 0.07650 0.07672 0.07793 0.07862 0.08078 0.08116 0.08410 0.08573 0.09192 0.09504 0.09973 0.10406 0.11128 0.11270 0.11848 0.12369 0.16243 0.17007 0.17153 0.18643 0.20636 0.20742 0.22092 0.23184 0.23620 0.24014 0.26606 0.26798 0.27000 0.27516 0.28700 0.28819 0.29288 0.31363 0.32794 0.33136 0.33154 0.33222 0.33275 0.33426 0.33467 0.33498 0.33568 0.33613 0.33655 0.33704 0.33731 0.33837 0.33914 0.33979 0.34465 0.34529 0.34618 0.34738 0.34912 0.35077 0.35209 0.36482 0.91480 R3 A62 A1 D76 D68 1 0.62427 -0.17825 0.13938 0.12889 -0.12637 D67 D77 D85 D113 D89 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000161 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 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.79208 2.32606 4.06739 2.90153 2.08670 2.08187 2.75914 2.91543 2.08331 2.08474 2.91018 2.08600 2.08438 2.92938 2.08693 2.08115 2.90694 2.08388 2.08500 2.08767 2.08177 2.90671 2.91703 2.83315 2.92064 2.08246 2.07677 2.91274 2.07585 2.08357 2.80800 2.88883 2.89981 2.07223 2.07212 2.07593 2.08166 2.08226 2.07606 2.54015 1.81303 1.92549 1.92370 1.90988 1.93718 1.92387 1.91879 1.84920 2.79328 2.02932 1.87624 1.89563 1.90022 1.90445 1.84970 1.91220 1.90792 1.95911 1.91687 1.91501 1.85178 2.07031 1.91149 1.86082 1.91110 1.85879 1.83586 2.02294 1.88127 1.89834 1.89753 1.90311 1.85332 2.07533 1.91062 1.86522 1.90787 1.85311 1.83580 1.81098 1.79514 2.03048 2.02251 1.90515 1.90163 1.68807 1.94956 1.93564 2.02232 1.98598 1.87783 1.68421 1.93716 1.96156 1.99096 2.00888 1.87745 1.92023 1.91800 2.04751 1.35490 2.01242 2.01214 2.02746 2.02394 1.96193 1.66610 1.98511 1.99671 1.95791 1.97306 1.88130 1.67204 2.00367 1.98094 1.97195 1.95312 1.87892 -0.13935 1.97905 -2.26942 3.12628 -1.03851 0.99621 -0.18936 2.82381 -2.66895 1.50028 -0.57658 0.54736 -1.56659 2.63973 0.93957 3.07358 -1.21551 -1.17048 0.96353 2.95763 3.08047 -1.06871 0.92539 -0.36101 1.74032 -2.49311 -1.65973 0.55066 2.52846 2.50210 -1.57069 0.40711 0.49077 2.70116 -1.60422 0.93384 3.06389 -1.21701 -1.16203 0.96802 2.97031 3.09208 -1.06106 0.94123 1.73798 -0.47125 -2.45083 -0.47259 -2.68182 1.62179 -2.44917 1.62479 -0.35479 -1.44638 0.76415 2.73625 2.71541 -1.35724 0.61486 0.70197 2.91250 -1.39859 2.93612 0.81876 -1.27588 -1.39360 2.77222 0.67758 0.76048 -1.35689 2.83166 -2.93928 1.26853 -0.83483 1.38126 -0.69412 -2.79748 -0.77466 -2.85004 1.32979 3.13456 -1.17104 1.16087 -1.10772 0.86986 -3.08141 1.11651 3.09409 -0.85718 0.01661 2.06127 -2.04942 2.07776 -2.16077 0.01173 -2.01487 0.02979 2.20229 -0.00401 2.06666 -2.04503 2.02883 -2.18369 -0.01219 -2.07170 -0.00103 2.17047 1.14269 -0.81765 3.10286 -1.13730 -3.09764 0.82287 -0.81032 -2.87686 1.27453 1.39872 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 2.32606 4.06739 2.90153 2.08670 2.08187 2.75914 2.91543 2.08331 2.08474 2.91018 2.08600 2.08438 2.92938 2.08693 2.08115 2.90694 2.08388 2.08500 2.08767 2.08177 2.90671 2.91703 2.83315 2.92064 2.08246 2.07677 2.91274 2.07585 2.08357 2.80800 2.88883 2.89981 2.07223 2.07212 2.07593 2.08166 2.08226 2.07606 2.54015 1.81303 1.92549 1.92370 1.90988 1.93718 1.92387 1.91879 1.84920 2.79328 2.02932 1.87624 1.89563 1.90022 1.90445 1.84970 1.91220 1.90792 1.95911 1.91687 1.91501 1.85178 2.07031 1.91149 1.86082 1.91111 1.85879 1.83586 2.02294 1.88127 1.89834 1.89753 1.90311 1.85332 2.07533 1.91062 1.86522 1.90787 1.85311 1.83580 1.81098 1.79514 2.03048 2.02251 1.90515 1.90163 1.68807 1.94956 1.93564 2.02232 1.98598 1.87783 1.68421 1.93716 1.96156 1.99096 2.00888 1.87745 1.92023 1.91800 2.04751 1.35490 2.01242 2.01214 2.02746 2.02394 1.96193 1.66610 1.98511 1.99671 1.95791 1.97306 1.88130 1.67204 2.00367 1.98094 1.97195 1.95312 1.87892 -0.13935 1.97905 -2.26942 3.12627 -1.03851 0.99621 -0.18936 2.82381 -2.66895 1.50028 -0.57658 0.54736 -1.56659 2.63973 0.93957 3.07358 -1.21551 -1.17048 0.96353 2.95763 3.08047 -1.06871 0.92539 -0.36101 1.74032 -2.49311 -1.65973 0.55066 2.52847 2.50210 -1.57069 0.40711 0.49077 2.70117 -1.60422 0.93384 3.06389 -1.21701 -1.16203 0.96802 2.97031 3.09208 -1.06106 0.94123 1.73798 -0.47125 -2.45083 -0.47259 -2.68182 1.62179 -2.44917 1.62479 -0.35479 -1.44638 0.76415 2.73625 2.71541 -1.35724 0.61486 0.70197 2.91250 -1.39859 2.93612 0.81876 -1.27588 -1.39360 2.77222 0.67758 0.76048 -1.35689 2.83166 -2.93928 1.26853 -0.83483 1.38126 -0.69412 -2.79748 -0.77466 -2.85004 1.32979 3.13456 -1.17104 1.16087 -1.10772 0.86986 -3.08141 1.11651 3.09409 -0.85718 0.01661 2.06127 -2.04942 2.07776 -2.16077 0.01173 -2.01487 0.02979 2.20229 -0.00401 2.06666 -2.04503 2.02883 -2.18369 -0.01219 -2.07170 -0.00103 2.17047 1.14269 -0.81765 3.10286 -1.13730 -3.09764 0.82287 -0.81032 -2.87686 1.27453 1.39872 -0.66783 -2.79963 0.79797 -1.29768 2.86127 -1.41215 2.77538 0.65115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000008 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.789813e-14 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 R39 1 1 1 2 2 2 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 25 25 26 26 29 29 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 25 26 27 28 29 30 31 25 26 29 32 33 34 35 36 37 1.4775 1.2309 2.1524 1.5354 1.1042 1.1017 1.4601 1.5428 1.1024 1.1032 1.54 1.1039 1.103 1.5502 1.1044 1.1013 1.5383 1.1027 1.1033 1.1047 1.1016 1.5382 1.5436 1.4992 1.5455 1.102 1.099 1.5414 1.0985 1.1026 1.4859 1.5287 1.5345 1.0966 1.0965 1.0985 1.1016 1.1019 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 21 21 26 26 27 21 21 21 29 29 30 25 25 26 21 21 21 24 24 32 22 22 22 24 24 34 23 23 23 24 24 36 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 25 23 25 25 26 27 28 27 28 28 29 30 31 30 31 31 26 29 29 24 32 33 32 33 33 24 34 35 34 35 35 24 36 37 36 37 37 145.5401 103.8792 110.3226 110.2197 109.4279 110.9921 110.2294 109.9386 105.9511 160.0434 116.2713 107.5005 108.6117 108.8744 109.1167 105.9799 109.5608 109.3156 112.249 109.8285 109.7219 106.099 118.6199 109.5201 106.6172 109.4983 106.501 105.187 115.9058 107.7886 108.7666 108.7203 109.0399 106.1873 118.9074 109.4702 106.8693 109.313 106.1754 105.1834 103.7614 102.8537 116.3381 115.8814 109.1573 108.9556 96.7194 111.7017 110.9039 115.8705 113.7884 107.5915 96.4981 110.9914 112.3893 114.0739 115.1004 107.5697 110.021 109.8931 117.3137 77.63 115.303 115.2874 116.1649 115.963 112.4103 95.4604 113.7387 114.4028 112.1798 113.0481 107.7908 95.8006 114.8017 113.4997 112.9846 111.9056 107.654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 25 25 25 1 1 1 22 22 22 25 25 25 1 1 1 22 22 22 23 23 23 21 21 21 27 27 27 28 28 28 21 21 21 30 30 30 31 31 31 26 26 26 29 29 29 25 25 25 29 29 29 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 4 5 6 4 5 6 7 7 22 23 25 22 23 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 24 32 33 24 32 33 24 32 33 24 34 35 24 34 35 24 34 35 24 36 37 24 36 37 24 36 37 21 32 33 21 32 33 22 34 35 22 34 35 23 36 37 23 36 -7.9841 113.3913 -130.028 179.1224 -59.5022 57.0785 -10.8494 161.7922 -152.9194 85.9597 -33.0357 31.3616 -89.7593 151.2453 53.8335 176.1031 -69.6434 -67.0635 55.2062 169.4596 176.4979 -61.2324 53.021 -20.6844 99.7128 -142.8445 -95.0954 31.5507 144.8703 143.36 -89.9939 23.3257 28.1193 154.7653 -91.915 53.505 175.5478 -69.7293 -66.5794 55.4634 170.1863 177.1631 -60.7941 53.9288 99.5789 -27.0006 -140.422 -27.0776 -153.657 92.9215 -140.3271 93.0934 -20.328 -82.8712 43.7827 156.7757 155.5818 -77.7643 35.2287 40.2199 166.8738 -80.1332 168.2275 46.9113 -73.1024 -79.8474 158.8364 38.8226 43.5721 -77.7441 162.2421 -168.4084 72.6814 -47.8324 79.1401 -39.7701 -160.2839 -44.3848 -163.295 76.1912 179.5973 -67.0957 66.5131 -63.4678 49.8393 -176.552 63.9712 177.2782 -49.113 0.9519 118.1022 -117.4229 119.0469 -123.8028 0.6721 -115.4433 1.707 126.1819 -0.23 118.4108 -117.1716 116.2433 -125.116 -0.6984 -118.6998 -0.059 124.3586 65.4716 -46.8479 177.781 -65.1623 -177.4817 47.1472 -46.4277 -164.8318 73.0251 80.1405 -38.2636 -160.4067 45.7204 -74.3515 163.9389 -80.9103 159.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 335 A 320 A 320 529 335 56 56 1006.5882417143 37 37 37 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 -0.0319286443 0.000000 1.477503 0.000000 1.230900 2.587891 0.000000 2.471574 1.535422 3.116487 0.000000 2.118415 1.104232 3.212984 2.179303 0.000000 2.136104 1.101677 3.286286 2.173681 1.761151 0.000000 2.650569 3.838366 1.460076 3.914766 4.447853 4.606433 0.000000 3.003238 2.614321 3.171440 1.542779 2.937816 3.546158 3.472476 0.000000 3.404323 2.142649 4.181027 1.102442 2.447995 2.481800 5.005447 2.167017 0.000000 2.785328 2.157725 3.236762 1.103199 3.073510 2.446442 3.894035 2.170714 1.761270 0.000000 3.309860 4.060965 2.451341 3.667694 4.520367 5.008743 1.540002 2.659839 4.640700 3.810476 0.000000 3.209801 4.328531 2.101562 4.262689 5.118835 4.927972 1.103864 3.983917 5.350412 3.946593 2.177932 0.000000 3.333428 4.654914 2.137289 4.909996 5.129416 5.421558 1.103009 4.397105 5.988483 4.967088 2.175928 1.763634 0.000000 3.386117 3.587593 2.972871 2.659750 4.134337 4.475960 2.609197 1.550163 3.492519 2.727759 1.538288 2.922453 3.541354 0.000000 2.970929 2.692933 3.177245 2.176776 2.634697 3.752629 3.557792 1.104354 2.705017 3.049540 2.736592 4.323352 4.286459 2.182982 0.000000 4.057581 3.438608 4.267873 2.136542 3.638562 4.256965 4.466534 1.101298 2.254658 2.682859 3.451312 4.903723 5.381290 2.141415 1.752052 0.000000 4.354780 5.136055 3.387130 4.630023 5.618190 6.053387 2.150645 3.534269 5.567314 4.650144 1.102740 2.452147 2.484987 2.161304 3.676108 4.138840 0.000000 3.469211 4.163678 2.769626 3.936462 4.352888 5.209403 2.163847 2.788815 4.818201 4.356319 1.103336 3.075339 2.456056 2.165885 2.422793 3.537933 1.764018 0.000000 3.519963 3.725681 3.098806 2.732572 4.504477 4.407606 2.749316 2.182912 3.582128 2.344325 2.170458 2.643203 3.787437 1.104747 3.056530 2.701264 2.610150 3.068645 0.000000 4.462576 4.554355 4.031730 3.457208 4.999647 5.446282 3.474528 2.146555 4.083576 3.533331 2.126990 3.726690 4.276786 1.101627 2.705116 2.214184 2.289318 2.586803 1.752583 0.000000 2.152371 2.888147 2.826320 4.339990 2.969296 2.965251 4.178666 5.012686 5.023997 4.701191 5.132670 4.741403 4.402922 5.487725 4.720378 6.019604 6.118903 5.070502 5.646230 6.544992 0.000000 2.928095 4.044481 3.049075 5.328206 4.362180 4.084471 4.101420 5.898041 6.157968 5.453341 5.388776 4.459423 4.085205 6.004600 5.707372 6.971362 6.211002 5.474602 6.023283 7.073443 1.538163 0.000000 2.914399 3.484486 3.482544 4.869704 3.086842 3.842893 4.663759 5.233685 5.460845 5.501712 5.347707 5.478930 4.705432 5.834429 4.624962 6.176085 6.330650 4.960892 6.261970 6.784174 1.543626 2.611815 0.000000 3.998580 4.469695 4.664131 5.992609 4.353337 4.249008 5.955893 6.787534 6.509203 6.351641 6.972518 6.465242 6.031320 7.352616 6.435650 7.742489 7.934684 6.844058 7.491452 8.404942 1.871157 2.274918 2.282232 0.000000 3.121501 3.269962 4.048107 4.775172 3.290636 2.849196 5.470910 5.781090 5.212312 5.083304 6.372607 5.905203 5.815074 6.471034 5.588598 6.678315 7.394285 6.365792 6.518114 7.530778 1.499239 2.475318 2.476693 1.485930 0.000000 4.241070 5.095337 4.552918 6.516730 5.235819 4.928259 5.638122 7.218577 7.212156 6.689721 6.894331 5.992185 5.554736 7.475024 6.959828 8.257760 7.731041 6.895984 7.503974 8.546962 2.304547 1.545534 3.042821 1.528701 2.469880 0.000000 2.921379 4.045378 2.924000 5.160741 4.619495 3.973180 3.884344 5.823312 6.032631 5.061947 5.271612 3.973744 4.013137 5.784038 5.838004 6.887138 6.033362 5.577753 5.606081 6.865864 2.198612 1.101991 3.534231 3.079134 2.894907 2.255963 0.000000 3.184591 4.497040 2.936962 5.654481 4.762561 4.770582 3.686003 5.943823 6.569321 5.826949 4.993976 4.145207 3.400418 5.866746 5.659694 7.038894 5.714364 4.998017 5.990412 6.877184 2.186317 1.098979 2.746339 3.032670 3.420003 2.228599 1.776000 0.000000 4.227444 4.662186 4.847821 6.146701 4.230030 4.732002 6.052370 6.683022 6.627423 6.729605 6.854959 6.779858 6.016337 7.334326 6.098006 7.595323 7.819878 6.486522 7.693845 8.304185 2.301538 3.028450 1.541353 1.534511 2.472741 2.616191 4.042694 3.351407 0.000000 3.163986 4.027444 3.346773 5.243558 3.710396 4.572647 4.253799 5.319621 5.956111 5.857868 4.940487 5.150487 4.071717 5.691297 4.635912 6.295633 5.823618 4.458363 6.201591 6.586415 2.191880 2.754952 1.098495 3.047900 3.424114 3.381909 3.697177 2.434695 2.227958 0.000000 2.921632 3.082427 3.663147 4.367603 2.387291 3.563228 4.847678 4.680621 4.811579 5.167880 5.230331 5.730763 5.038017 5.515487 3.972726 5.512561 6.263850 4.744708 6.049129 6.391654 2.212466 3.543159 1.102576 3.078176 2.892273 4.053545 4.329385 3.703872 2.243499 1.775835 0.000000 3.429023 3.551863 4.297222 4.925182 3.850055 2.878937 5.680781 6.087306 5.359673 5.004254 6.679125 5.916114 6.106176 6.681656 6.084910 6.970282 7.660438 6.843866 6.545392 7.761709 2.203527 2.711122 3.478967 2.201701 1.096577 2.704121 2.727054 3.783764 3.477999 4.331490 3.909348 0.000000 3.423560 3.116528 4.522529 4.588881 2.868007 2.645067 5.976773 5.652724 4.811603 5.048229 6.658026 6.487741 6.409447 6.579737 5.409656 6.431534 7.730225 6.566038 6.704657 7.583643 2.203297 3.476023 2.704746 2.199310 1.096517 3.472987 3.910414 4.324167 2.703655 3.777469 2.712360 1.822536 0.000000 5.002906 5.955268 5.162553 7.366028 6.005450 5.901871 6.094629 7.920956 8.093855 7.592886 7.355668 6.506831 5.818144 8.105416 7.562743 8.975860 8.126579 7.264278 8.212102 9.144636 3.080756 2.227652 3.395498 2.193549 3.426144 1.098537 3.032797 2.431236 2.779430 3.481892 4.474887 3.780216 4.336691 0.000000 4.855496 5.628568 5.182363 7.008262 5.891661 5.278508 6.252434 7.850901 7.673249 7.041893 7.580176 6.439549 6.233619 8.075422 7.713506 8.876304 8.391651 7.703464 7.968394 9.167011 3.083264 2.238060 4.047734 2.206567 2.871374 1.101568 2.481542 3.030091 3.547928 4.456238 4.993980 2.693793 3.892673 1.777560 0.000000 4.853789 4.986596 5.625482 6.450690 4.369302 4.990033 6.881459 7.041474 6.762893 7.125146 7.539163 7.642526 6.922203 7.878884 6.410244 7.855220 8.545148 7.106816 8.283647 8.809755 3.091505 4.039439 2.239373 2.211191 2.884362 3.543397 4.991581 4.430916 1.101882 3.028398 2.471290 3.906091 2.707220 3.731502 4.341463 0.000000 4.980901 5.599570 5.398708 7.048318 5.190288 5.741072 6.447035 7.450097 7.596505 7.617319 7.306595 7.190619 6.224081 7.969837 6.807942 8.391289 8.192514 6.882277 8.365402 8.916898 3.068994 3.367109 2.221062 2.195345 3.425050 2.771628 4.450736 3.431030 1.098604 2.427542 3.022557 4.337822 3.779177 2.483317 3.735263 1.776318 0.000000 C15H22 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;26;29;5;6;9;10;12;13;15;16;17;18;19;20;27;28;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.526,-.169,-.3425;.8116,-1.618,-.3857;1.0132,.9607,-.3044;2.3153,-1.8569,-.584;.471,-2.0876,.5539;.2437,-2.1083,-1.1924;2.0052,2.0237,-.1714;3.2557,-1.161,.4217;2.4869,-2.9449,-.5388;2.5888,-1.5485,-1.6073;3.2299,1.4929,.5968;2.312,2.3646,-1.1755;1.5997,2.9116,.3423;3.8692,.21,.0385;2.7526,-1.0788,1.4013;4.1014,-1.8465,.5883;3.991,2.2908,.6102;2.9431,1.3238,1.6487;3.9416,.2866,-1.0613;4.911,.2054,.3965;-1.6097,-.0708,-.0941;-1.9898,1.2794,-.7253;-1.7824,-.1715,1.4366;-3.4616,-.3387,-.0999;-2.4061,-1.1606,-.7467;-3.5174,1.0451,-.7471;-1.5107,1.4191,-1.7078;-1.6786,2.1144,-.0821;-3.3071,-.3968,1.4257;-1.4705,.7592,1.9298;-1.1912,-.9936,1.8727;-2.3946,-1.1572,-1.8432;-2.2563,-2.1638,-.3302;-4.0838,1.7644,-.1399;-3.9615,1.0322,-1.7551;-3.6355,-1.357,1.8552;-3.8716,.4022,1.9256; 1.2118871 0.3391394 0.3035774 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= 334 334 334 334 334 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -584.038757838857 -584.038757839 1 0.2729 5.768289749463e+02 -3.361969577051e+03 1.194545531196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220992352 LenY= 3220879686 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. 0.2729 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.68D+02 9.31D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 4.89D+01 1.01D+00. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.69D+00 2.04D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 3.64D-02 2.25D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 4.09D-04 1.58D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.96D-06 1.56D-04. 110 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.57D-08 1.37D-05. 49 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.64D-10 1.16D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.96D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.70D-14 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 833 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.067 16.479 154.982 -0.484 -0.896 127.177 237.162 29.093 183.895 -1.630 -0.721 151.401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C H H C C H H C H H C H H H H H H C C C C C C H H C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 13 1 1 1 1 1 1 1 1 -0.08277 0.02999 0.08547 -0.00860 -0.00119 -0.00135 -0.01013 -0.00017 -0.00027 0.00007 0.01979 0.00112 0.00569 0.00052 0.00003 0.00022 0.00068 -0.00022 0.00002 -0.00003 0.07190 -0.04496 -0.04349 -0.10635 0.00345 0.01879 0.00028 0.00039 0.02433 0.00026 0.00082 -0.00035 -0.00063 -0.00023 -0.00266 -0.00262 -0.00024 -46.52353 16.85891 48.04429 -4.83567 -2.65183 -3.00658 -5.69416 -0.09294 -0.59835 0.16076 11.12535 2.49381 12.72306 0.28987 0.07557 0.48712 1.52211 -0.49497 0.04851 -0.07118 40.41704 -25.27116 -24.44448 -59.77803 1.94177 10.56388 0.61904 0.86366 13.67692 0.57208 1.84053 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 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