Gaussian 16 GINC-IRENE4449 PENASFRA cyclo_dibenzofuran AS64L-G16RevC.02 20-Apr-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 269.0203999999999 0 1 AuxInfo=1/0/N:22,26,40,34,37,15,8,13,6,17,10,32,30,2,4,18,7,1,5,20,21,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s30;s20;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s32;s30;/rC:2.3056,2.3226,.3001;2.2999,2.8004,-.9856;1.2904,2.9544,1.1348;1.285,3.9075,-1.0152;.8123,4.0217,.2652;.8589,4.7262,-2.0565;-.0241,5.0756,.6132;-.0218,5.7289,-1.7576;1.208,4.579,-3.0565;-.46,5.933,-.4194;-.3796,6.3708,-2.5364;-1.1252,6.7393,-.1951;3.1313,2.3022,-1.9837;3.0684,2.6609,-2.9913;4.0674,1.3142,-1.6129;4.743,.9162,-2.3437;4.1176,.8459,-.272;3.2112,1.3394,.6921;4.8432,.1118,.0077;3.1937,.7688,2.2421;-.4337,5.2782,2.0141;.5504,6.1446,2.6797;.5887,7.0912,2.1807;.2646,6.2919,3.7003;1.5139,5.6817,2.6414;-1.7585,5.9142,2.0668;-2.0428,6.0618,3.0882;-1.7219,6.8598,1.568;-2.4765,5.2851,1.5853;3.9917,1.4103,3.481;4.3717,2.3771,3.2245;2.4402,-.5802,2.6785;1.8003,-.926,1.8937;3.5972,-1.5696,2.9118;3.2032,-2.5204,3.209;4.1596,-1.6846,2.0095;5.1448,.4194,3.7144;5.7443,.3539,2.8313;5.7501,.7552,4.5314;4.5331,-1.0013,4.0573;5.3369,-1.6898,4.213;3.952,-.9083,4.9507;1.8858,-.428,3.5809;3.3633,1.4674,4.3451; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_dibenzofuran.log nprocshared=128 mem=30GB chk=cyclo_dibenzofuran.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cyclo_dibenzofuran 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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 32 22 26 23 24 25 27 28 29 31 37 44 33 34 43 35 36 40 38 39 40 41 42 1.3716 1.4582 1.3929 1.5022 1.3913 1.4573 1.3697 1.3915 1.3898 1.3676 1.0694 1.4111 1.4736 1.4228 1.0708 1.0691 1.0713 1.4106 1.0719 1.4213 1.4123 1.0694 1.6518 1.6073 1.6056 1.4705 1.4704 1.0707 1.0701 1.0697 1.0704 1.0698 1.0692 1.07 1.5381 1.07 1.07 1.54 1.07 1.0713 1.0694 1.5846 1.0694 1.0708 1.5844 1.0697 1.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 31 31 37 20 20 20 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 32 32 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 31 37 44 37 44 44 33 34 43 34 43 43 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 112.5005 120.8192 126.6802 106.1414 123.0429 130.8048 101.7817 106.0325 130.9418 123.0137 112.5522 127.1176 120.3298 117.7142 121.2506 121.0352 117.6081 120.6329 121.759 120.5982 119.7165 119.6838 120.3977 119.7923 119.8099 121.3164 117.3054 121.3761 119.9403 120.1498 119.9098 120.4095 119.7964 119.7935 118.1541 120.0666 121.7749 125.4627 123.3853 111.0291 108.9837 110.1152 109.381 109.5044 109.5131 109.3651 109.4152 109.4925 109.5371 109.459 109.5658 109.5351 109.3996 109.4182 109.4495 110.6219 103.4185 110.6219 110.6219 110.7249 110.6219 110.6606 103.2037 110.6606 110.6606 110.7707 110.6606 109.6342 109.6503 108.838 109.3875 109.5709 109.7462 109.5379 109.7255 108.7278 109.4114 109.8934 109.5308 113.1522 108.5548 108.3022 108.5776 108.2093 110.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 32 32 32 18 18 18 30 30 30 7 7 7 26 26 26 7 7 7 22 22 22 20 20 20 31 31 31 44 44 44 20 20 20 33 33 33 43 43 43 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 32 32 32 32 32 32 22 22 22 22 22 22 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 32 30 32 31 37 44 31 37 44 33 34 43 33 34 43 23 24 25 23 24 25 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 42 4.4502 -176.6323 -175.6211 3.2964 -8.7387 171.3377 -0.2556 -179.5115 179.6622 0.4063 2.1048 -179.1577 -176.6964 2.0411 176.7826 -3.7402 -4.5911 174.886 10.2056 -169.545 -7.9551 171.8145 173.1822 -7.0482 -175.1813 4.7303 3.3717 -176.7167 -174.4149 5.5558 5.8519 -174.1773 1.1529 -179.2862 -178.7588 0.8021 -1.4905 178.3724 178.5391 -1.598 89.4109 -150.6073 -90.6196 29.3622 -2.0173 178.1199 178.4217 -1.4412 -178.6862 1.2655 0.7906 -179.2577 1.5796 -178.7112 -178.4687 1.2405 -2.0981 177.1444 178.1927 -2.5648 -87.3393 97.0574 93.4324 -82.1709 12.1677 -106.2993 135.2338 -171.7646 69.7684 -48.6986 -11.9389 106.4719 -135.1172 171.8967 -69.6924 48.7185 60.41 -179.6127 -59.5714 -60.0246 59.9528 179.9941 -179.6546 -59.6919 60.3787 -59.9135 60.0492 -179.8802 59.8651 179.9893 -60.2376 -58.6019 61.5223 -178.7046 178.3321 -61.5438 58.2294 -179.8115 -59.7035 60.3542 -61.4007 58.7073 178.765 61.7776 -178.1144 -58.0567 -59.1852 -179.7841 60.7755 -179.0588 60.3424 -59.0981 60.8132 -59.7857 -179.2261 59.061 179.6469 -60.9529 -60.821 59.7649 179.1652 178.9552 -60.4589 58.9413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 20 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00355 0.00469 0.00516 0.00641 0.00780 0.01147 0.01267 0.01436 0.01505 0.01694 0.01768 0.01830 0.01853 0.01867 0.01902 0.01951 0.01995 0.02038 0.02098 0.02111 0.02138 0.02176 0.02233 0.02361 0.02373 0.02712 0.02896 0.03036 0.03404 0.03527 0.03997 0.04717 0.04882 0.05352 0.05628 0.05703 0.06930 0.07055 0.07212 0.07512 0.07575 0.08095 0.08122 0.08233 0.08420 0.08957 0.09572 0.10647 0.12163 0.12197 0.15612 0.15762 0.15984 0.15991 0.15999 0.16001 0.16017 0.16034 0.16086 0.16097 0.16139 0.16215 0.16999 0.17316 0.19052 0.20896 0.21174 0.21823 0.21939 0.22220 0.22615 0.23209 0.23274 0.23504 0.23862 0.24264 0.24758 0.24815 0.25011 0.25453 0.26094 0.27591 0.28586 0.30458 0.31497 0.33790 0.34511 0.35431 0.36068 0.36343 0.36730 0.36911 0.36999 0.37065 0.37102 0.37129 0.37138 0.37153 0.37163 0.37212 0.37228 0.37258 0.37270 0.37278 0.37299 0.37309 0.37324 0.37363 0.37397 0.37471 0.37945 0.38775 0.39002 0.40425 0.42021 0.42380 0.43450 0.45135 0.45450 0.46430 0.46993 0.49027 0.50000 0.50469 0.55299 -3.12201907e-09 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 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.64183 2.58240 2.63952 2.74123 2.63071 2.58852 2.63144 2.63781 2.65047 2.61294 2.04709 2.64364 2.64492 2.64768 2.04879 2.04480 2.04889 2.62236 2.04832 2.64133 2.65139 2.04944 2.96687 2.97671 2.97472 2.75755 2.73883 2.08096 2.06369 2.05427 2.06264 2.08322 2.06254 2.06837 2.90236 2.08622 2.06890 2.90183 2.08923 2.06901 2.07376 2.89024 2.07395 2.06921 2.88980 2.06879 2.07599 1.93284 2.17738 2.17270 1.84838 2.08167 2.35313 1.86392 1.83453 2.34853 2.09956 1.94505 2.17645 2.16130 2.04701 2.11692 2.11922 1.99760 2.12187 2.16275 2.12423 2.09076 2.06817 2.13661 2.08240 2.06418 2.10922 2.06385 2.11011 2.09016 2.10830 2.08471 2.14946 2.06216 2.07142 1.98550 2.16627 2.13091 2.11854 2.10160 2.05974 2.03411 2.03656 1.96078 1.94778 1.90116 1.93319 1.89245 1.90165 1.88616 1.89311 1.97351 1.92647 1.88436 1.88577 1.89826 1.95725 2.00766 1.81625 1.94006 1.81950 1.90851 1.98774 2.01414 1.78570 1.94038 1.81957 1.89631 1.92713 1.90684 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0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 -0.00000 0.00004 -0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00009 0.00007 0.00004 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00005 -0.00000 -0.00006 -0.00001 -0.00009 -0.00009 0.00005 -0.00004 -0.00003 0.00003 0.00009 0.00007 -0.00003 0.00003 0.00001 0.00011 0.00011 0.00011 0.00012 0.00011 0.00011 -0.00012 -0.00010 -0.00010 -0.00013 -0.00012 -0.00012 0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 2.64181 2.58241 2.63951 2.74124 2.63071 2.58852 2.63143 2.63781 2.65048 2.61294 2.04709 2.64363 2.64492 2.64768 2.04879 2.04481 2.04889 2.62236 2.04832 2.64134 2.65139 2.04945 2.96688 2.97669 2.97471 2.75755 2.73883 2.08097 2.06369 2.05427 2.06265 2.08323 2.06253 2.06837 2.90235 2.08624 2.06890 2.90182 2.08925 2.06900 2.07376 2.89023 2.07395 2.06921 2.88979 2.06880 2.07599 1.93285 2.17739 2.17268 1.84838 2.08166 2.35313 1.86391 1.83452 2.34855 2.09954 1.94506 2.17643 2.16131 2.04701 2.11693 2.11920 1.99760 2.12184 2.16276 2.12424 2.09075 2.06817 2.13660 2.08239 2.06419 2.10921 2.06385 2.11011 2.09017 2.10830 2.08471 2.14945 2.06216 2.07142 1.98551 2.16626 2.13092 2.11854 2.10160 2.05973 2.03411 2.03657 1.96076 1.94777 1.90116 1.93320 1.89245 1.90166 1.88616 1.89311 1.97351 1.92647 1.88437 1.88576 1.89826 1.95725 2.00768 1.81618 1.94009 1.81947 1.90854 1.98775 2.01416 1.78564 1.94040 1.81956 1.89632 1.92713 1.90684 1.95569 1.85479 1.92149 1.89480 1.90583 1.92600 1.96207 1.85301 1.89232 1.92101 1.94761 1.91730 1.90873 1.91775 1.90967 1.86072 0.00592 -3.13160 3.12363 -0.01389 -0.00963 -3.12742 0.00077 3.10902 3.11527 -0.05966 0.00010 -3.10387 3.13667 0.03271 -3.13401 0.01000 0.01311 -3.12606 0.00978 3.12249 -0.00609 -3.11910 3.10445 -0.00856 3.10027 -0.03202 0.00075 -3.13153 -3.10290 -0.00709 0.00633 3.10214 0.00862 -3.14078 3.14089 -0.00851 0.00329 -3.13628 -3.09129 0.05232 0.93788 -2.96095 -2.25394 0.13042 -0.01101 3.12859 3.13830 -0.00529 -3.14073 0.00612 0.00328 -3.13305 -0.02033 3.13987 3.12651 0.00352 0.01624 -3.09277 3.13913 0.03012 -0.40803 2.64445 2.69754 -0.53316 -0.54586 -2.78555 1.41022 2.68277 0.44308 -1.64433 0.50662 2.78201 -1.44562 -2.72114 -0.44575 1.60981 1.28079 -2.91352 -0.84128 -1.13524 0.95364 3.02588 2.97031 -1.22338 0.90743 -0.89794 1.19155 -2.96083 1.36678 -2.88594 -0.73410 -0.88145 1.14902 -2.98233 -2.88090 -0.85043 1.30140 2.88417 -1.36515 0.73542 -1.10104 0.93283 3.03340 0.89159 2.92545 -1.25716 -1.05163 3.10018 1.06368 3.07963 0.94825 -1.08824 1.05593 -1.07545 -3.11194 1.05428 -3.09779 -1.06049 -1.05438 1.07673 3.11403 -3.07428 -0.94316 1.09414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000490 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.026070e-09 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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 32 22 26 23 24 25 27 28 29 31 37 44 33 34 43 35 36 40 38 39 40 41 42 1.398 1.3665 1.3968 1.4506 1.3921 1.3698 1.3925 1.3959 1.4026 1.3827 1.0833 1.399 1.3996 1.4011 1.0842 1.0821 1.0842 1.3877 1.0839 1.3977 1.4031 1.0845 1.57 1.5752 1.5742 1.4592 1.4493 1.1012 1.0921 1.0871 1.0915 1.1024 1.0914 1.0945 1.5359 1.104 1.0948 1.5356 1.1056 1.0949 1.0974 1.5294 1.0975 1.095 1.5292 1.0948 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 31 31 37 20 20 20 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 32 32 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 31 37 44 37 44 44 33 34 43 34 43 43 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 110.7437 124.7545 124.4866 105.9045 119.2707 134.8242 106.7946 105.1108 134.5611 120.2957 111.4433 124.7014 123.8333 117.285 121.2908 121.4221 114.4539 121.5739 123.9162 121.7095 119.7917 118.4973 122.4189 119.3125 118.2685 120.8493 118.25 120.9006 119.7576 120.7966 119.4451 123.1552 118.1528 118.6836 113.7609 124.1183 122.0923 121.3835 120.4126 118.0145 116.546 116.6862 112.3444 111.5997 108.9282 110.7638 108.4296 108.9564 108.0692 108.4674 113.074 110.3783 107.9657 108.0469 108.7621 112.1419 115.0303 104.0633 111.157 104.2499 109.3497 113.8889 115.4018 102.3131 111.1755 104.2538 108.6504 110.4163 109.2538 112.0531 106.2711 110.0939 108.5638 109.196 110.3515 112.4184 106.1693 108.4218 110.0666 111.5895 109.8527 109.3625 109.8792 109.4158 106.6118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 32 32 32 18 18 18 30 30 30 7 7 7 26 26 26 7 7 7 22 22 22 20 20 20 31 31 31 44 44 44 20 20 20 33 33 33 43 43 43 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 32 32 32 32 32 32 22 22 22 22 22 22 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 32 30 32 31 37 44 31 37 44 33 34 43 33 34 43 23 24 25 23 24 25 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 0.3366 -179.4284 178.9702 -0.7948 -0.5482 -179.1862 0.0419 178.1323 178.4915 -3.418 0.0058 -177.8368 179.7168 1.8742 -179.5676 0.5741 0.751 -179.1073 0.5569 178.9036 -0.3472 -178.7109 177.8726 -0.4911 177.6323 -1.8357 0.0447 -179.4233 -177.7852 -0.4059 0.3621 177.7414 0.4923 -179.9542 179.9595 -0.487 0.1894 -179.6951 -177.12 2.9955 53.7314 -169.6535 -129.1436 7.4715 -0.6304 179.2552 179.8105 -0.3038 -179.9531 0.3493 0.1887 -179.509 -1.1652 179.9017 179.1363 0.2031 0.9324 -177.2016 179.8602 1.7262 -23.3791 151.5187 154.5579 -30.5443 -31.2748 -159.5951 80.8046 153.7091 25.3888 -94.2115 29.0255 159.3923 -82.8322 -155.9079 -25.5411 92.2343 73.3772 -166.9382 -48.2077 -65.0516 54.633 173.3635 170.1927 -70.0887 51.9975 -51.4409 68.2777 -169.6361 78.3088 -165.3544 -42.0626 -50.5018 65.835 -170.8732 -165.062 -48.7253 74.5665 165.2523 -78.2163 42.1377 -63.0864 53.445 173.799 51.0826 167.614 -72.032 -60.2548 177.6263 60.9432 176.4489 54.3299 -62.3532 60.4996 -61.6193 -178.3024 60.407 -177.4893 -60.7599 -60.4104 61.6933 178.4227 -176.142 -54.0383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 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 0 0 0 0 0 0 0 269.0203999999999 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AuxInfo=1/0/N:22,26,40,34,37,15,8,13,6,17,10,32,30,2,4,18,7,1,5,20,21,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s30;s20;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s32;s30;/rC:2.3309,2.2773,-.0429;2.1336,2.7338,-1.3494;1.6764,3.0755,.8527;1.2952,3.9122,-1.2365;1.0613,4.0619,.128;.7163,4.7937,-2.151;.2642,5.077,.677;-.0826,5.8009,-1.6419;.8799,4.6866,-3.2165;-.2989,5.9444,-.2651;-.553,6.5079,-2.316;-.9245,6.76,.0731;2.7145,2.0405,-2.4076;2.584,2.3759,-3.4304;3.4622,.9076,-2.119;3.926,.3496,-2.9243;3.6206,.4714,-.8006;3.0698,1.1431,.3013;4.2124,-.4201,-.6242;3.3169,.6674,1.7769;.0229,5.1558,2.0534;1.1959,5.1702,2.9213;1.7219,6.1366,2.876;.8765,4.999,3.9515;1.8881,4.3782,2.6469;-.9923,6.0964,2.4835;-1.1948,5.9264,3.5425;-.6866,7.1484,2.3604;-1.9197,5.9335,1.9315;3.2327,1.6716,2.9876;3.5356,2.6848,2.705;3.5392,-.858,2.0957;3.9931,-1.4212,1.2738;4.2425,-1.1569,3.4277;4.1251,-2.2126,3.6931;5.3206,-.9866,3.3139;3.9539,1.213,4.2637;5.0322,1.3823,4.1494;3.6387,1.8206,5.1184;3.7263,-.2695,4.5614;4.22,-.5408,5.5001;2.6528,-.4522,4.707;2.5035,-1.2411,2.149;2.1508,1.7579,3.1897; Gaussian 16 GINC-IRENE4449 PENASFRA cyclo_dibenzofuran AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 0 0 0 0 0 0 269.0203999999999 AuxInfo=1/0/N:22,26,40,34,37,15,8,13,6,17,10,32,30,2,4,18,7,1,5,20,21,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s30;s20;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s32;s30;/rC:2.3309,2.2773,-.0429;2.1336,2.7338,-1.3494;1.6764,3.0755,.8527;1.2952,3.9122,-1.2365;1.0613,4.0618,.128;.7163,4.7937,-2.151;.2642,5.077,.677;-.0826,5.8009,-1.6419;.8799,4.6866,-3.2165;-.2989,5.9444,-.2651;-.553,6.5079,-2.316;-.9245,6.76,.0731;2.7145,2.0405,-2.4076;2.584,2.3759,-3.4304;3.4622,.9076,-2.119;3.926,.3496,-2.9243;3.6206,.4714,-.8006;3.0698,1.1431,.3013;4.2124,-.4201,-.6242;3.3169,.6674,1.7769;.0229,5.1558,2.0534;1.1959,5.1702,2.9213;1.7219,6.1366,2.876;.8765,4.999,3.9515;1.8881,4.3782,2.6469;-.9923,6.0964,2.4835;-1.1948,5.9264,3.5425;-.6866,7.1484,2.3604;-1.9197,5.9335,1.9315;3.2327,1.6716,2.9876;3.5356,2.6848,2.705;3.5392,-.858,2.0957;3.9931,-1.4212,1.2738;4.2425,-1.1569,3.4277;4.1251,-2.2126,3.6931;5.3206,-.9866,3.3139;3.9539,1.213,4.2637;5.0322,1.3823,4.1494;3.6387,1.8206,5.1184;3.7263,-.2695,4.5614;4.22,-.5408,5.5001;2.6528,-.4522,4.707;2.5035,-1.2411,2.149;2.1508,1.7579,3.1897; cyclo_dibenzofuran Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 32 22 26 23 24 25 27 28 29 31 37 44 33 34 43 35 36 40 38 39 40 41 42 1.398 1.3665 1.3968 1.4506 1.3921 1.3698 1.3925 1.3959 1.4026 1.3827 1.0833 1.399 1.3996 1.4011 1.0842 1.0821 1.0842 1.3877 1.0839 1.3977 1.4031 1.0845 1.57 1.5752 1.5742 1.4592 1.4493 1.1012 1.0921 1.0871 1.0915 1.1024 1.0914 1.0945 1.5359 1.104 1.0948 1.5356 1.1056 1.0949 1.0974 1.5294 1.0975 1.095 1.5292 1.0948 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 31 31 37 20 20 20 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 32 32 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 31 37 44 37 44 44 33 34 43 34 43 43 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 110.7437 124.7545 124.4866 105.9045 119.2707 134.8242 106.7946 105.1108 134.5611 120.2957 111.4433 124.7014 123.8333 117.285 121.2908 121.4221 114.4539 121.5739 123.9162 121.7095 119.7917 118.4973 122.4189 119.3125 118.2685 120.8493 118.25 120.9006 119.7576 120.7966 119.4451 123.1552 118.1528 118.6836 113.7609 124.1183 122.0923 121.3835 120.4126 118.0145 116.546 116.6862 112.3444 111.5997 108.9282 110.7638 108.4296 108.9564 108.0692 108.4674 113.074 110.3783 107.9657 108.0469 108.7621 112.1419 115.0303 104.0633 111.157 104.2499 109.3497 113.8889 115.4018 102.3131 111.1755 104.2538 108.6504 110.4163 109.2538 112.0531 106.2711 110.0939 108.5638 109.196 110.3515 112.4184 106.1693 108.4218 110.0666 111.5895 109.8527 109.3625 109.8792 109.4158 106.6118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 32 32 32 18 18 18 30 30 30 7 7 7 26 26 26 7 7 7 22 22 22 20 20 20 31 31 31 44 44 44 20 20 20 33 33 33 43 43 43 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 32 32 32 32 32 32 22 22 22 22 22 22 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 32 30 32 31 37 44 31 37 44 33 34 43 33 34 43 23 24 25 23 24 25 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 42 0.3366 -179.4284 178.9702 -0.7948 -0.5482 -179.1862 0.0419 178.1323 178.4915 -3.418 0.0058 -177.8368 179.7168 1.8742 -179.5676 0.5741 0.751 -179.1073 0.5569 178.9036 -0.3472 -178.7109 177.8726 -0.4911 177.6323 -1.8357 0.0447 -179.4233 -177.7852 -0.4059 0.3621 177.7414 0.4923 -179.9542 179.9595 -0.487 0.1894 -179.6951 -177.12 2.9955 53.7314 -169.6535 -129.1436 7.4715 -0.6304 179.2552 179.8105 -0.3038 -179.9531 0.3493 0.1887 -179.509 -1.1652 179.9017 179.1363 0.2031 0.9324 -177.2016 179.8602 1.7262 -23.3791 151.5187 154.5579 -30.5443 -31.2748 -159.5951 80.8046 153.7091 25.3888 -94.2115 29.0255 159.3923 -82.8322 -155.9079 -25.5411 92.2343 73.3772 -166.9382 -48.2077 -65.0516 54.633 173.3635 170.1927 -70.0887 51.9975 -51.4409 68.2777 -169.6361 78.3088 -165.3544 -42.0626 -50.5018 65.835 -170.8732 -165.062 -48.7253 74.5665 165.2523 -78.2163 42.1377 -63.0864 53.445 173.799 51.0826 167.614 -72.032 -60.2548 177.6263 60.9432 176.4489 54.3299 -62.3532 60.4996 -61.6193 -178.3024 60.407 -177.4893 -60.7599 -60.4104 61.6933 178.4227 -176.142 -54.0383 62.6911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00154 0.00238 0.00259 0.00448 0.00498 0.00647 0.00966 0.00975 0.01083 0.01134 0.01156 0.01374 0.01457 0.01715 0.01744 0.01804 0.01877 0.01947 0.02126 0.02201 0.02370 0.02458 0.02463 0.02647 0.02764 0.02822 0.02894 0.02977 0.02992 0.03134 0.03248 0.03840 0.03879 0.03934 0.04114 0.04300 0.05512 0.05870 0.06169 0.06209 0.06276 0.06298 0.06803 0.06912 0.07061 0.07343 0.07713 0.08049 0.08371 0.10369 0.10738 0.10980 0.11247 0.11847 0.12086 0.12303 0.12507 0.12757 0.13351 0.14332 0.15906 0.16464 0.16635 0.16762 0.16961 0.17188 0.17912 0.17958 0.18995 0.19330 0.19508 0.19712 0.19976 0.20114 0.21580 0.22045 0.22475 0.22717 0.24849 0.25738 0.25960 0.26413 0.27184 0.27585 0.28301 0.29141 0.29442 0.30551 0.31272 0.31521 0.31586 0.31917 0.32538 0.32587 0.32729 0.33211 0.33391 0.33495 0.33600 0.33912 0.34043 0.34180 0.34357 0.34402 0.35333 0.35931 0.36080 0.36207 0.36276 0.36361 0.36449 0.36795 0.37749 0.38426 0.38868 0.39396 0.41036 0.43316 0.44821 0.45891 0.46995 0.48217 0.48908 0.50220 0.51435 0.53580 Angle between quadratic step and forces= 70.21 degrees. 1 2 0.00013947 0.00000002 0.00000002 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 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.64183 2.58240 2.63952 2.74123 2.63071 2.58852 2.63144 2.63781 2.65047 2.61294 2.04709 2.64364 2.64492 2.64768 2.04879 2.04480 2.04889 2.62236 2.04832 2.64133 2.65139 2.04944 2.96687 2.97671 2.97472 2.75755 2.73883 2.08096 2.06369 2.05427 2.06264 2.08322 2.06254 2.06837 2.90236 2.08622 2.06890 2.90183 2.08923 2.06901 2.07376 2.89024 2.07395 2.06921 2.88980 2.06879 2.07599 1.93284 2.17738 2.17270 1.84838 2.08167 2.35313 1.86392 1.83453 2.34853 2.09956 1.94505 2.17645 2.16130 2.04701 2.11692 2.11922 1.99760 2.12187 2.16275 2.12423 2.09076 2.06817 2.13661 2.08240 2.06418 2.10922 2.06385 2.11011 2.09016 2.10830 2.08471 2.14946 2.06216 2.07142 1.98550 2.16627 2.13091 2.11854 2.10160 2.05974 2.03411 2.03656 1.96078 1.94778 1.90116 1.93319 1.89245 1.90165 1.88616 1.89311 1.97351 1.92647 1.88436 1.88577 1.89826 1.95725 2.00766 1.81625 1.94006 1.81950 1.90851 1.98774 2.01414 1.78570 1.94038 1.81957 1.89631 1.92713 1.90684 1.95570 1.85478 1.92150 1.89480 1.90583 1.92600 1.96207 1.85300 1.89232 1.92103 1.94760 1.91729 1.90874 1.91775 1.90967 1.86073 0.00588 -3.13162 3.12362 -0.01387 -0.00957 -3.12739 0.00073 3.10899 3.11526 -0.05966 0.00010 -3.10384 3.13665 0.03271 -3.13405 0.01002 0.01311 -3.12601 0.00972 3.12246 -0.00606 -3.11909 3.10446 -0.00857 3.10027 -0.03204 0.00078 -3.13153 -3.10294 -0.00708 0.00632 3.10217 0.00859 -3.14079 3.14089 -0.00850 0.00331 -3.13627 -3.09133 0.05228 0.93779 -2.96101 -2.25398 0.13040 -0.01100 3.12859 3.13829 -0.00530 -3.14077 0.00610 0.00329 -3.13302 -0.02034 3.13988 3.12652 0.00355 0.01627 -3.09275 3.13915 0.03013 -0.40804 2.64450 2.69754 -0.53310 -0.54585 -2.78546 1.41031 2.68273 0.44312 -1.64430 0.50659 2.78192 -1.44569 -2.72111 -0.44578 1.60979 1.28067 -2.91362 -0.84138 -1.13536 0.95353 3.02576 2.97042 -1.22328 0.90753 -0.89781 1.19167 -2.96071 1.36675 -2.88598 -0.73413 -0.88142 1.14904 -2.98230 -2.88088 -0.85042 1.30143 2.88420 -1.36513 0.73544 -1.10107 0.93279 3.03337 0.89156 2.92542 -1.25720 -1.05164 3.10016 1.06366 3.07961 0.94824 -1.08827 1.05592 -1.07546 -3.11196 1.05430 -3.09777 -1.06046 -1.05436 1.07675 3.11406 -3.07426 -0.94315 1.09417 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00002 -0.00008 0.00005 -0.00004 0.00003 0.00002 0.00002 -0.00009 0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00003 -0.00007 -0.00004 0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00003 0.00003 -0.00000 -0.00001 -0.00005 0.00008 0.00003 -0.00006 -0.00000 -0.00003 0.00002 -0.00000 0.00002 -0.00004 -0.00001 0.00007 -0.00000 0.00001 -0.00006 0.00003 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00011 0.00010 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00006 -0.00014 -0.00008 -0.00015 0.00007 -0.00003 -0.00002 0.00014 0.00004 0.00005 -0.00006 0.00003 -0.00000 -0.00013 -0.00004 -0.00007 0.00028 0.00027 0.00027 0.00027 0.00025 0.00026 -0.00022 -0.00020 -0.00020 -0.00021 -0.00019 -0.00020 0.00000 0.00001 -0.00001 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00008 -0.00001 0.00000 0.00001 0.00007 0.00008 0.00009 0.00008 0.00009 0.00010 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 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0.00004 0.00005 -0.00006 0.00003 -0.00000 -0.00013 -0.00004 -0.00007 0.00028 0.00027 0.00027 0.00027 0.00025 0.00026 -0.00022 -0.00020 -0.00020 -0.00021 -0.00019 -0.00020 0.00000 0.00001 -0.00001 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00008 -0.00001 0.00000 0.00001 0.00007 0.00008 0.00009 0.00008 0.00009 0.00010 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 2.64180 2.58242 2.63950 2.74124 2.63071 2.58852 2.63142 2.63782 2.65049 2.61293 2.04709 2.64362 2.64492 2.64769 2.04879 2.04481 2.04889 2.62236 2.04833 2.64134 2.65139 2.04945 2.96687 2.97670 2.97471 2.75755 2.73883 2.08097 2.06370 2.05427 2.06265 2.08323 2.06254 2.06838 2.90234 2.08624 2.06890 2.90182 2.08926 2.06900 2.07376 2.89023 2.07395 2.06921 2.88979 2.06880 2.07599 1.93285 2.17740 2.17267 1.84838 2.08165 2.35314 1.86390 1.83452 2.34856 2.09953 1.94507 2.17642 2.16132 2.04702 2.11693 2.11920 1.99760 2.12183 2.16277 2.12424 2.09075 2.06817 2.13660 2.08239 2.06419 2.10921 2.06386 2.11011 2.09016 2.10831 2.08470 2.14944 2.06217 2.07143 1.98551 2.16627 2.13090 2.11856 2.10160 2.05971 2.03412 2.03658 1.96075 1.94776 1.90116 1.93320 1.89245 1.90166 1.88616 1.89311 1.97351 1.92647 1.88438 1.88576 1.89825 1.95726 2.00768 1.81617 1.94010 1.81946 1.90854 1.98776 2.01416 1.78561 1.94041 1.81956 1.89632 1.92713 1.90684 1.95569 1.85479 1.92149 1.89480 1.90583 1.92601 1.96207 1.85300 1.89232 1.92101 1.94762 1.91730 1.90873 1.91774 1.90967 1.86071 0.00591 -3.13162 3.12362 -0.01390 -0.00964 -3.12743 0.00077 3.10902 3.11527 -0.05967 0.00011 -3.10385 3.13671 0.03274 -3.13401 0.01002 0.01309 -3.12606 0.00980 3.12248 -0.00612 -3.11910 3.10443 -0.00855 3.10026 -0.03201 0.00074 -3.13153 -3.10287 -0.00709 0.00633 3.10211 0.00862 -3.14078 3.14088 -0.00852 0.00329 -3.13629 -3.09127 0.05234 0.93790 -2.96091 -2.25395 0.13042 -0.01100 3.12860 3.13830 -0.00528 -3.14075 0.00612 0.00329 -3.13304 -0.02035 3.13985 3.12650 0.00352 0.01626 -3.09275 3.13915 0.03014 -0.40810 2.64436 2.69747 -0.53325 -0.54578 -2.78549 1.41029 2.68287 0.44316 -1.64425 0.50653 2.78195 -1.44570 -2.72124 -0.44582 1.60972 1.28095 -2.91336 -0.84111 -1.13510 0.95378 3.02602 2.97020 -1.22347 0.90732 -0.89803 1.19148 -2.96090 1.36675 -2.88597 -0.73414 -0.88150 1.14897 -2.98238 -2.88095 -0.85048 1.30135 2.88419 -1.36513 0.73545 -1.10099 0.93287 3.03345 0.89164 2.92551 -1.25710 -1.05160 3.10020 1.06371 3.07966 0.94828 -1.08821 1.05596 -1.07542 -3.11191 1.05426 -3.09780 -1.06051 -1.05441 1.07672 3.11401 -3.07430 -0.94317 1.09412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000779 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.843754e-09 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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 32 22 26 23 24 25 27 28 29 31 37 44 33 34 43 35 36 40 38 39 40 41 42 1.398 1.3665 1.3968 1.4506 1.3921 1.3698 1.3925 1.3959 1.4026 1.3827 1.0833 1.399 1.3996 1.4011 1.0842 1.0821 1.0842 1.3877 1.0839 1.3977 1.4031 1.0845 1.57 1.5752 1.5742 1.4592 1.4493 1.1012 1.0921 1.0871 1.0915 1.1024 1.0914 1.0945 1.5359 1.104 1.0948 1.5356 1.1056 1.0949 1.0974 1.5294 1.0975 1.095 1.5292 1.0948 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 30 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 31 31 37 20 20 20 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 32 32 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 31 37 44 37 44 44 33 34 43 34 43 43 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 110.7437 124.7545 124.4866 105.9045 119.2707 134.8242 106.7946 105.1108 134.5611 120.2957 111.4433 124.7014 123.8333 117.285 121.2908 121.4221 114.4539 121.5739 123.9162 121.7095 119.7917 118.4973 122.4189 119.3125 118.2685 120.8493 118.25 120.9006 119.7576 120.7966 119.4451 123.1552 118.1528 118.6836 113.7609 124.1183 122.0923 121.3835 120.4126 118.0145 116.546 116.6862 112.3444 111.5997 108.9282 110.7638 108.4296 108.9564 108.0692 108.4674 113.074 110.3783 107.9657 108.0469 108.7621 112.1419 115.0303 104.0633 111.157 104.2499 109.3497 113.8889 115.4018 102.3131 111.1755 104.2538 108.6504 110.4163 109.2538 112.0531 106.2711 110.0939 108.5638 109.196 110.3515 112.4184 106.1693 108.4218 110.0666 111.5895 109.8527 109.3625 109.8792 109.4158 106.6118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 32 32 32 18 18 18 30 30 30 7 7 7 26 26 26 7 7 7 22 22 22 20 20 20 31 31 31 44 44 44 20 20 20 33 33 33 43 43 43 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 32 32 32 32 32 32 22 22 22 22 22 22 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 32 30 32 31 37 44 31 37 44 33 34 43 33 34 43 23 24 25 23 24 25 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 0.3366 -179.4284 178.9702 -0.7948 -0.5482 -179.1862 0.0419 178.1323 178.4915 -3.418 0.0058 -177.8368 179.7168 1.8742 -179.5676 0.5741 0.751 -179.1073 0.5569 178.9036 -0.3472 -178.7109 177.8726 -0.4911 177.6323 -1.8357 0.0447 -179.4233 -177.7852 -0.4059 0.3621 177.7414 0.4923 -179.9542 179.9595 -0.487 0.1894 -179.6951 -177.12 2.9955 53.7314 -169.6535 -129.1436 7.4715 -0.6304 179.2552 179.8105 -0.3038 -179.9531 0.3493 0.1887 -179.509 -1.1652 179.9017 179.1363 0.2031 0.9324 -177.2016 179.8602 1.7262 -23.3791 151.5187 154.5579 -30.5443 -31.2748 -159.5951 80.8046 153.7091 25.3888 -94.2115 29.0255 159.3923 -82.8322 -155.9079 -25.5411 92.2343 73.3772 -166.9382 -48.2077 -65.0516 54.633 173.3635 170.1927 -70.0887 51.9975 -51.4409 68.2777 -169.6361 78.3088 -165.3544 -42.0626 -50.5018 65.835 -170.8732 -165.062 -48.7253 74.5665 165.2523 -78.2163 42.1377 -63.0864 53.445 173.799 51.0826 167.614 -72.032 -60.2548 177.6263 60.9432 176.4489 54.3299 -62.3532 60.4996 -61.6193 -178.3024 60.407 -177.4893 -60.7599 -60.4104 61.6933 178.4227 -176.142 -54.0383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.397994 0.000000 1.366547 2.274893 0.000000 2.273777 1.450597 2.282542 0.000000 2.196701 2.257527 1.369787 1.392497 0.000000 3.658265 2.625684 3.591092 1.395867 2.418384 0.000000 3.553493 3.618214 2.455814 2.465991 1.402570 2.877880 0.000000 4.560394 3.795261 4.092045 2.372737 2.732315 1.382708 2.453921 0.000000 4.240505 2.978455 4.448406 2.166249 3.407214 1.083271 3.961136 2.155720 0.000000 4.518022 4.171427 3.658119 2.759476 2.355580 2.431354 1.398952 1.401093 3.417926 0.000000 5.601889 4.732407 5.176063 3.364338 3.816035 2.139381 3.416570 1.084170 2.486195 2.141960 0.000000 5.541188 5.252182 4.576848 3.840818 3.350553 3.391925 2.147118 2.137747 4.286704 1.082064 2.430846 0.000000 2.407376 1.392110 3.574740 2.624744 3.639876 3.411542 4.973858 4.748751 3.319955 5.376964 5.535587 6.455217 0.000000 3.398413 2.159041 4.433758 2.972301 4.221815 3.312238 5.435828 4.694691 2.879135 5.573585 5.306273 6.618489 1.084224 0.000000 2.732493 2.385876 4.089015 3.808163 4.556620 4.758375 5.952181 6.061111 4.706751 6.553787 6.893729 7.635333 1.387694 2.155594 0.000000 3.816163 3.373022 5.172696 4.739378 5.594988 5.536220 6.980399 6.886920 5.307918 7.498192 7.639115 8.579290 2.143296 2.482510 1.083927 0.000000 2.344951 2.762364 3.646157 4.175658 4.505924 5.379590 5.887240 6.544030 5.578148 6.752967 7.493586 7.808111 2.421878 3.408402 1.397731 2.148977 0.000000 1.396773 2.476219 2.445394 3.630674 3.547292 4.987908 4.846454 5.950522 5.452245 5.892513 6.982523 6.896072 2.875718 3.959934 2.463189 3.430269 1.403057 0.000000 3.339782 3.846354 4.564170 5.258659 5.530185 6.460414 6.891951 7.627791 6.626025 7.809453 8.577175 8.855896 3.388049 4.282980 2.135481 2.442313 1.084519 2.146030 0.000000 2.622196 3.929941 3.056922 4.867938 4.396500 6.262430 5.474831 7.042609 6.857670 6.715013 8.114160 7.616597 4.445091 5.529213 3.906049 4.751096 2.602708 1.569998 2.783795 0.000000 4.243376 4.679752 2.915998 3.740133 2.445792 4.276562 1.399631 3.752729 5.359693 2.470040 4.609907 2.718970 6.070463 6.660269 6.876373 7.944205 6.559824 5.334320 7.470678 5.574282 0.000000 4.294559 5.005463 2.982934 4.345123 3.008176 5.108865 2.431846 4.780786 6.164958 3.603812 5.681323 3.890503 6.363901 7.076706 6.979322 8.053728 6.466072 5.156908 7.274676 5.107238 1.459232 0.000000 4.876948 5.440845 3.669640 4.694990 3.506050 5.299585 2.843106 4.876549 6.319021 3.739961 5.680634 3.904885 6.758729 7.393061 7.437837 8.484729 7.015451 5.777642 7.838619 5.802128 2.127219 1.101198 0.000000 5.047530 5.900101 3.733930 5.317119 3.940971 6.108056 3.332171 5.731443 7.174793 4.478302 6.603115 4.624562 7.250500 8.018040 7.763802 8.842652 7.114154 5.744801 7.837814 5.426566 2.087055 1.092058 1.779210 0.000000 3.441603 4.328411 2.227371 3.955985 2.669947 4.956413 2.646910 4.929734 5.957472 3.964377 5.926640 4.495370 5.629964 6.436431 6.102214 7.170821 5.490861 4.167047 6.255054 4.070458 2.106139 1.087074 1.781041 1.763731 0.000000 5.657861 5.980783 4.348255 4.882811 3.728934 5.108335 2.425191 4.234871 6.162987 2.838785 4.837028 2.500992 7.356244 7.849000 8.243150 9.298367 7.981507 6.767456 8.900076 6.967324 1.449328 2.416190 2.742725 2.617589 3.357979 0.000000 6.212953 6.723227 4.858629 5.752894 4.497222 6.111567 3.325857 5.303874 7.178100 3.911612 5.922093 3.578361 8.110927 8.689476 8.884180 9.957024 8.473899 7.181405 9.320768 7.150570 2.072231 2.583261 2.999239 2.305988 3.564199 1.091504 0.000000 6.213507 6.419076 4.944194 5.228570 4.191078 5.278765 2.833455 4.266039 6.294084 2.914283 4.721872 2.332190 7.771230 8.185772 8.730669 9.768665 8.551317 7.376580 9.496799 7.640175 2.137333 2.787786 2.662758 3.097544 3.792792 1.102395 1.774528 0.000000 5.944113 6.118117 4.718400 4.945408 3.954944 4.991428 2.660214 4.020194 5.991152 2.729841 4.498712 2.264353 7.447089 7.854280 8.404191 9.430271 8.245758 7.106365 9.192459 7.428184 2.096061 3.356979 3.767536 3.573805 4.174946 1.091447 1.766569 1.783404 0.000000 3.219255 4.598437 2.991763 5.159123 4.313346 6.517976 5.074157 7.033780 7.288075 6.427185 8.114681 7.188006 5.432560 6.488984 5.168529 6.097376 3.992615 2.742617 4.287140 1.575208 4.828487 4.048800 4.714973 4.189539 3.041274 6.138691 6.165532 6.763797 6.769443 0.000000 3.027887 4.290259 2.653385 4.696955 3.828746 5.998052 4.531836 6.457353 6.791489 5.843834 7.519509 6.589884 5.218077 6.216439 5.141490 6.106871 4.146703 2.893342 4.602319 2.231351 4.343861 3.420276 3.903083 3.739030 2.363307 5.673664 5.795372 6.153824 6.396277 1.094532 0.000000 3.983009 5.171685 4.526395 6.236538 5.849564 7.612187 6.925562 8.451581 8.126199 8.159559 9.511376 9.058161 5.418668 6.473687 4.570307 5.177663 3.187905 2.728560 2.835960 1.574156 6.966506 6.520164 7.268889 6.696202 5.517991 8.309643 8.398411 9.057084 8.715020 2.699736 3.594799 0.000000 4.263312 5.253879 5.075911 6.482683 6.322345 7.816082 7.515801 8.790411 8.195143 8.662663 9.819559 9.620599 5.212604 6.207485 4.149312 4.556771 2.832673 2.893782 2.157009 2.252204 7.721809 7.347448 8.052689 7.622469 6.320544 9.101220 9.276229 9.824348 9.459621 3.616724 4.372234 1.094815 0.000000 5.243402 6.511999 5.579347 7.492463 6.945746 8.886241 7.890178 9.634247 9.465693 9.202725 10.711469 10.031372 6.827102 7.890792 5.969713 6.535831 4.573481 4.054605 4.118416 2.628651 7.716437 7.040633 7.736501 7.035607 6.065492 8.994770 8.930347 9.716652 9.512343 3.035484 3.972466 1.535583 2.184309 0.000000 6.110360 7.338966 6.482941 8.355981 7.840001 9.739681 8.783051 10.506365 10.289482 10.088434 11.577589 10.913772 7.569534 8.612401 6.629964 7.098886 5.258520 4.886626 4.675427 3.552372 8.591247 7.980088 8.726556 7.913767 7.038285 9.833179 9.724606 10.609295 10.295696 4.047426 5.030726 2.174796 2.548862 1.094871 0.000000 5.555124 6.763485 5.986510 7.804334 7.333336 9.191060 8.323879 9.991206 9.723732 9.613871 11.061699 10.464826 6.977880 8.017512 6.046365 6.530310 4.684540 4.321730 4.130059 3.018679 8.208657 7.421093 7.992612 7.482207 6.403683 9.524231 9.502195 10.157397 10.110353 3.395850 4.127408 2.161856 2.472482 1.097386 1.753931 0.000000 4.723673 6.093679 4.504506 6.678753 5.795360 8.028118 6.434907 8.498094 8.801588 7.809094 9.572816 8.492809 6.835716 7.901100 6.408896 7.239650 5.129108 4.060411 5.159916 2.624378 5.990205 5.006722 5.581119 4.888893 4.110879 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field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.31D-14 1.00D-09 XBig12= 1.44D+02 3.35D+00. AX will form 43 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.31D-14 1.00D-09 XBig12= 1.86D+01 5.73D-01. 132 vectors produced by pass 2 Test12= 4.31D-14 1.00D-09 XBig12= 4.50D-01 7.76D-02. 132 vectors produced by pass 3 Test12= 4.31D-14 1.00D-09 XBig12= 4.42D-03 6.51D-03. 132 vectors produced by pass 4 Test12= 4.31D-14 1.00D-09 XBig12= 3.73D-05 5.03D-04. 132 vectors produced by pass 5 Test12= 4.31D-14 1.00D-09 XBig12= 2.72D-07 2.73D-05. 129 vectors produced by pass 6 Test12= 4.31D-14 1.00D-09 XBig12= 1.88D-09 2.59D-06. 50 vectors produced by pass 7 Test12= 4.31D-14 1.00D-09 XBig12= 1.20D-11 1.96D-07. 3 vectors produced by pass 8 Test12= 4.31D-14 1.00D-09 XBig12= 8.15D-14 1.87D-08. 1 vectors produced by pass 9 Test12= 4.31D-14 1.00D-09 XBig12= 5.34D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 975 with 135 vectors. Isotropic polarizability for W= 0.000000 287.31 Bohr**3. 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0.26401 0.48419 0.03011 -0.02324 0.01148 0.00774 0.00460 0.26456 0.47667 0.03317 0.00270 0.01226 0.00571 0.00577 Mulliken charges: 1 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 38 39 40 41 42 43 44 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H C H C H H C H H C H H H H -0.185942 0.806498 0.032442 0.830632 -0.537419 -0.663265 -0.422779 -0.447673 0.172221 0.195691 0.236599 0.186075 -0.464772 0.200208 -0.716521 0.239196 -0.080834 0.230171 0.191806 0.218369 0.132228 -0.490718 0.174496 0.168783 0.138704 -0.363481 0.181625 0.162116 0.161923 -0.288928 0.196303 -0.376825 0.152393 -0.460445 0.175633 0.171984 -0.681983 0.158026 0.182341 -0.271198 0.197208 0.138838 0.221109 0.199163 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 32 34 37 40 C C O C C C C C C C C C C B N C C C C C C C -0.185942 0.806498 0.032442 0.830632 -0.537419 -0.491043 -0.422779 -0.211073 0.381766 -0.264564 -0.477325 0.110972 0.230171 0.218369 0.132228 -0.008736 0.142183 0.106539 -0.003323 -0.112828 -0.341615 0.064847 -0.00000 230.874 -87.719 302.551 -0.150 -4.296 328.503 230.236 -56.897 270.850 -6.859 -1.808 301.292 -6.1790 -3.2495 0.0003 0.0006 0.0007 5.2718 29.2893 39.4651 57.5106 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2575 39.4279 57.5011 68.0567 83.2212 108.8478 135.2784 159.6237 173.5738 183.0477 206.5534 234.2669 268.3371 279.1942 285.2503 303.7888 323.5125 330.4909 345.5768 372.6585 384.2156 395.8359 415.1042 481.0327 493.8439 521.8110 566.0650 570.2901 585.5818 592.9407 607.7956 614.4691 635.7072 656.3825 703.5355 726.6088 756.0396 778.9467 797.8437 817.4282 827.0850 842.4717 853.8626 864.5284 871.3667 890.1275 899.3592 921.9276 939.1011 950.8271 989.1472 995.3103 1005.5212 1028.6292 1046.6242 1048.2176 1062.5900 1083.7549 1087.2449 1099.8794 1101.4392 1126.3834 1148.7427 1168.1581 1174.0614 1176.5313 1192.6593 1197.4482 1221.1266 1231.1398 1245.8878 1253.7082 1270.4203 1282.0731 1295.9638 1305.9383 1337.4752 1345.3307 1355.0660 1360.8509 1371.0513 1384.7682 1385.9085 1390.0396 1394.3935 1426.4304 1436.2850 1443.9123 1452.2385 1471.2724 1481.1120 1491.1079 1491.5680 1495.6908 1503.8045 1505.9519 1508.7384 1522.7193 1535.4080 1553.0591 1644.1477 1667.4965 1671.3522 1689.7317 2968.7201 2970.2816 2980.7180 2987.3018 3017.1536 3024.4741 3025.8804 3068.9897 3073.2079 3074.1791 3077.5488 3082.7127 3092.5046 3100.3947 3138.5997 3183.4091 3189.5122 3193.1484 3200.0283 3212.8104 3213.8835 3226.5974 3.2309 3.3988 3.7648 2.8337 4.1823 3.7005 3.2103 3.9314 1.8853 1.9498 1.5469 3.8318 3.8786 2.5225 3.1208 1.7244 3.5396 1.8760 4.1354 3.0953 2.2293 2.8060 2.3900 2.3511 3.8256 4.0169 4.3406 3.7795 4.1689 5.2464 1.7201 5.3023 4.4831 3.4004 5.2947 5.4415 1.6967 2.3926 1.9008 2.7581 4.2379 1.8223 3.1264 1.3093 5.6466 5.4191 1.4307 2.4781 2.9903 1.4302 1.3025 3.3701 1.3319 1.5477 2.0296 1.1803 2.1752 2.0931 1.4471 1.9511 1.7514 1.2650 1.8951 2.2192 1.4637 1.4658 1.2679 1.5004 2.8452 1.5135 2.6299 3.4059 2.0356 1.2638 2.5816 1.3641 1.9987 1.7078 3.2989 2.6680 1.4367 3.9659 1.5341 2.1326 2.0846 1.1077 1.1377 2.5315 1.2494 2.0373 1.3586 1.0570 1.0741 1.0906 1.1171 1.0527 1.0927 1.1606 2.9996 2.9137 6.9914 7.3738 7.1944 8.6215 1.0561 1.0709 1.0570 1.0709 1.0682 1.0630 1.0619 1.1002 1.0959 1.0906 1.0963 1.0889 1.0771 1.0836 1.1043 1.0973 1.0863 1.0874 1.0914 1.0957 1.0966 1.0931 0.0016 0.0031 0.0073 0.0077 0.0171 0.0258 0.0346 0.0590 0.0335 0.0385 0.0389 0.1239 0.1645 0.1159 0.1496 0.0938 0.2183 0.1207 0.2910 0.2533 0.1939 0.2590 0.2426 0.3205 0.5497 0.6444 0.8195 0.7242 0.8423 1.0868 0.3744 1.1796 1.0674 0.8632 1.5441 1.6927 0.5714 0.8553 0.7129 1.0858 1.7080 0.7620 1.3430 0.5766 2.5260 2.5298 0.6818 1.2410 1.5538 0.7618 0.7509 1.9670 0.7934 0.9648 1.3099 0.7641 1.4471 1.4485 1.0078 1.3907 1.2519 0.9456 1.4735 1.7842 1.1887 1.1955 1.0626 1.2675 2.4996 1.3516 2.4051 3.1541 1.9357 1.2239 2.5546 1.3707 2.1065 1.8211 3.5690 2.9111 1.5912 4.4807 1.7360 2.4278 2.3881 1.3279 1.3828 3.1096 1.5525 2.5984 1.7559 1.3846 1.4080 1.4374 1.4884 1.4067 1.4655 1.5856 4.1665 4.1406 11.1351 12.0801 11.8408 14.5034 5.4842 5.5666 5.5330 5.6305 5.7293 5.7289 5.7283 6.1053 6.0985 6.0728 6.1178 6.0967 6.0691 6.1370 6.4092 6.5515 6.5112 6.5325 6.5850 6.6637 6.6735 6.7050 0.3004 0.1084 0.0716 1.7093 2.0367 2.4238 1.0175 0.7123 1.0918 0.7327 0.9745 0.7148 1.6271 6.7216 0.4585 0.6790 1.9475 0.6528 1.2054 0.7846 0.4250 1.6259 0.2803 5.2231 0.2714 1.1116 6.1451 4.0709 1.5961 13.0311 1.3635 1.8170 6.1870 9.3242 2.2130 1.9119 33.4100 39.8304 80.4280 2.3413 15.3821 10.5809 12.3846 0.7002 26.3366 27.6479 0.5826 11.9047 7.8135 0.1311 0.8698 54.3879 1.2497 5.3937 2.6163 5.1828 30.6443 36.1887 24.5448 27.0591 1.1853 3.1498 25.4931 64.9352 20.7008 18.3355 3.3577 33.5798 215.6150 4.0873 73.6966 25.7749 12.2562 1.8344 66.4440 81.2322 4.5976 43.2657 46.8900 117.3878 1.3959 0.5378 4.3227 81.6343 23.0447 11.5323 5.6586 111.4151 11.7260 24.9168 28.5061 24.8093 1.4296 6.2553 5.0204 29.3487 3.0596 15.0178 45.5733 139.7617 24.5208 40.4231 102.7383 40.9970 97.9046 17.5951 131.5746 30.6149 30.7459 35.9733 72.5340 67.3012 103.8782 28.7260 76.5652 39.6143 36.0430 38.0713 24.1780 1.7144 0.5105 9.3926 10.6608 8.9765 36.3450 9.4865 -0.03 -0.02 0.00 0.01 0.01 0.01 -0.05 -0.02 -0.00 0.04 0.02 0.00 -0.01 0.00 -0.00 0.09 0.06 0.00 -0.01 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