Gaussian 16 GINC-IRENE6036 PENASFRA cl_xanthene_prot AS64L-G16RevC.02 24-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=(maxstep=1) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 315.90499999999986 1 1 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,39,40,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBN4CHHHCHHHClClH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s30;/rC:-2.0917,1.4189,1.0178;-.7178,1.2448,1.2378;.19,2.2446,.9319;-.2596,3.4432,.3906;-1.6113,3.6629,.1471;-2.5028,2.6343,.4532;-.3615,.3105,1.6568;1.2476,2.0939,1.112;.462,4.2158,.1558;-2.1918,4.9725,-.3739;-3.8306,2.7812,.1689;-1.1372,5.8399,-1.0627;-1.5785,6.7778,-1.4051;-.3435,6.1087,-.3625;-.69,5.3312,-1.9205;-2.7717,5.7587,.8262;-1.9746,6.0069,1.5327;-3.2331,6.6863,.4766;-3.5299,5.1774,1.3554;-3.3403,4.6055,-1.3083;-4.1489,3.539,-.9371;-3.6463,5.2899,-2.4845;-5.2924,3.1606,-1.6618;-4.7466,4.9184,-3.2399;-3.0262,6.1131,-2.8146;-5.5694,3.8769,-2.8272;-4.979,5.4524,-4.1542;-6.4342,3.6163,-3.4238;-3.0671,.2936,1.4434;-6.0724,2.0759,-1.2173;-6.7569,2.3003,.0518;-7.5996,3.0013,-.0636;-7.1446,1.3493,.4239;-6.0659,2.6956,.7931;-6.9495,1.4687,-2.1995;-7.3272,.5287,-1.7911;-7.8191,2.0969,-2.4561;-6.396,1.2453,-3.1132;-4.5817,.5938,2.2869;-2.6237,-1.4016,1.2032;-5.4018,1.3627,-1.0135; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_xanthene_prot.log nprocshared=128 mem=30GB chk=cl_xanthene_prot.chk # opt=(maxstep=1) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=1,18=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=1,18=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=300,8=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_xanthene_prot 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 41 32 33 34 36 37 38 1.4023 1.4017 1.5488 1.3846 1.0842 1.3899 1.0834 1.3909 1.083 1.3951 1.5243 1.3659 1.5294 1.5474 1.5254 1.3779 1.0917 1.092 1.0929 1.0937 1.0934 1.0922 1.389 1.3948 1.4057 1.3854 1.0822 1.3957 1.4081 1.3899 1.0841 1.0824 1.7595 1.7686 1.4593 1.45 1.0 1.1022 1.0923 1.0878 1.0922 1.103 1.0914 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 41 35 41 41 32 33 34 33 34 34 36 37 38 37 38 38 117.2661 118.9269 123.7806 121.204 119.3109 119.485 119.7771 120.1936 120.0292 121.248 118.9571 119.7949 117.7808 124.446 117.7161 122.7022 117.5278 119.7488 112.2423 108.3091 106.8203 108.6358 112.3186 108.3755 116.7921 110.4693 110.6114 111.8196 106.4638 108.6108 108.6915 110.0729 109.9514 111.4392 108.7589 108.2839 108.2653 117.3444 124.3129 118.3218 120.153 116.9822 122.8519 120.1612 120.3136 119.5252 116.9903 119.6867 123.2958 120.6146 119.869 119.5103 120.9919 119.6855 119.3217 123.3575 120.08 116.3912 114.5735 116.3549 104.0238 111.6981 104.2946 104.1858 111.4316 109.1985 110.5223 108.5413 109.0216 108.0421 108.4433 113.3221 110.2393 107.73 108.1969 108.7599 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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 23 23 23 35 35 35 41 41 41 23 23 23 31 31 31 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 41 31 35 41 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 1.1803 -178.9302 -177.0237 2.8658 -1.8116 176.5069 176.2971 -5.3844 135.7241 -39.3436 -42.3551 142.5772 -0.3126 179.7826 179.798 -0.1068 -0.0101 -179.9625 179.8948 -0.0575 -0.5654 176.6154 179.3866 -3.4327 1.5152 -176.7674 -175.8587 5.8587 20.307 -99.6249 143.8286 -162.5106 77.5575 -38.989 -146.4212 31.9492 -178.7947 -61.1758 60.1155 -59.0531 58.5658 179.8571 60.819 178.4378 -60.2709 62.5402 -177.6651 -57.6145 -59.6247 60.17 -179.7794 178.0772 -62.1281 57.9225 38.8404 -142.853 162.3147 -19.3786 -77.662 100.6446 -32.0565 146.6743 -5.8822 175.4641 175.7066 -2.947 -177.1516 2.9376 1.1397 -178.7711 -176.2201 1.9422 2.4735 -179.3642 1.0143 -179.8853 -179.0743 0.0261 -0.2162 179.444 -178.306 1.3541 66.5707 -160.567 -46.6361 -115.3885 17.4737 131.4047 -1.4851 178.8536 179.4113 -0.25 72.7261 -167.3791 -48.6596 -62.2913 57.6035 176.323 -174.2271 -54.3323 64.3872 168.2201 -72.2181 49.9378 -57.6232 61.9386 -175.9056 54.3811 173.9428 -63.9013 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 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00298 0.00378 0.00400 0.00457 0.00724 0.00828 0.01215 0.01355 0.01618 0.01678 0.01863 0.01911 0.02054 0.02116 0.02193 0.02217 0.02232 0.02248 0.02278 0.02303 0.02395 0.02515 0.02824 0.04268 0.05058 0.05275 0.05437 0.05458 0.05509 0.05613 0.05630 0.05710 0.05925 0.06224 0.06268 0.06428 0.06577 0.07487 0.08283 0.13505 0.14088 0.15231 0.15686 0.15835 0.15927 0.15948 0.15974 0.16003 0.16009 0.16018 0.16023 0.16052 0.16090 0.16161 0.16385 0.16779 0.17718 0.17961 0.18343 0.19386 0.20243 0.21196 0.22027 0.22188 0.22557 0.23912 0.24151 0.24570 0.24820 0.25096 0.26723 0.27057 0.27879 0.28237 0.28978 0.29436 0.29955 0.31272 0.31733 0.33087 0.33416 0.34305 0.34428 0.34467 0.34534 0.34573 0.34615 0.34637 0.34772 0.34875 0.35270 0.35508 0.35553 0.35593 0.35688 0.35900 0.36053 0.36741 0.37684 0.40044 0.41133 0.41605 0.43208 0.44056 0.44599 0.45222 0.46378 0.46530 0.46677 0.47292 0.47903 0.48676 0.49517 0.49944 0.58364 1.26832 -2.52965392e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.65894 2.65762 2.92688 2.61139 2.04498 2.62298 2.04597 2.63047 2.04531 2.63297 2.89165 2.60394 2.89255 2.92475 2.87724 2.57698 2.06208 2.06116 2.06467 2.06512 2.06513 2.06493 2.62266 2.63073 2.62197 2.62871 2.04500 2.61339 2.77544 2.62229 2.04542 2.04763 3.37240 3.32378 2.82595 2.82562 1.94829 2.05637 2.05706 2.05613 2.05761 2.05547 2.05523 2.02544 2.05899 2.19868 2.12439 2.08078 2.07801 2.09185 2.09658 2.09473 2.11837 2.07449 2.09028 2.04588 2.14674 2.08812 2.16001 2.04925 2.07391 1.96032 1.88426 1.88034 1.90345 1.94675 1.88631 2.05252 1.92765 1.93404 1.95074 1.85151 1.89771 1.89909 1.91669 1.92190 1.94782 1.89623 1.88788 1.89220 2.04545 2.19101 2.04506 2.13429 2.02767 2.12120 2.12062 2.09107 2.07143 2.11089 2.03646 2.13583 2.10455 2.09192 2.08671 2.06374 2.11732 2.10209 2.19117 2.11245 1.97939 1.96043 1.97422 1.83564 1.96334 1.85906 1.85935 1.89999 1.89470 1.88848 1.92680 1.92420 1.92877 1.89113 1.90646 1.89073 1.92220 1.92791 1.92469 -0.00384 3.14037 -3.13258 0.01164 -0.02020 3.11700 3.10736 -0.03863 2.99309 -0.12742 -0.13423 3.02845 0.01389 -3.13588 -3.13032 0.00309 -0.00066 3.13025 -3.13408 -0.00317 -0.02157 3.04448 3.13080 -0.08634 0.03270 -3.10444 -3.03599 0.11005 0.45258 -1.64660 2.60333 -2.76631 1.41770 -0.61556 -2.65281 0.48462 -3.12902 -1.08246 1.03897 -1.04098 1.00558 3.12700 1.04114 3.08769 -1.07407 1.07539 -3.12039 -1.01804 -1.05913 1.02827 3.13062 3.10476 -1.09102 1.01133 0.58616 -2.61949 2.74517 -0.46048 -1.44576 1.63178 -0.51543 2.63176 -0.06767 3.06802 3.13251 -0.01498 -3.05473 0.07471 0.02282 -3.13093 3.13001 -0.01030 -0.00603 3.13685 -0.00987 3.12807 -3.13944 -0.00151 0.01934 -3.13111 -3.12361 0.00913 1.94766 -2.08972 -0.06739 -1.19263 1.05317 3.07550 -0.01152 3.13885 3.13372 0.00090 1.14322 -3.04186 -0.94809 -1.10826 0.98984 3.08361 -3.13913 -1.04103 1.05274 3.00425 -1.18472 0.91226 -1.03464 1.05957 -3.12663 0.99606 3.09027 -1.09593 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00005 -0.00006 -0.00006 0.00014 0.00014 0.00015 0.00009 0.00009 0.00010 0.00013 0.00014 0.00015 -0.00003 -0.00006 -0.00000 -0.00003 -0.00002 -0.00005 0.00014 0.00011 -0.00006 -0.00003 -0.00003 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00010 0.00002 0.00007 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00008 -0.00006 -0.00017 -0.00013 -0.00014 -0.00012 -0.00008 -0.00009 0.00000 -0.00002 0.00002 0.00000 -0.00008 -0.00005 -0.00005 -0.00011 -0.00008 -0.00008 -0.00011 -0.00008 -0.00008 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00012 0.00006 0.00011 0.00004 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00005 0.00005 -0.00007 -0.00008 -0.00007 -0.00006 -0.00008 -0.00007 -0.00001 -0.00001 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 -0.00010 0.00006 0.00006 0.00006 0.00002 0.00002 0.00003 0.00005 0.00005 0.00006 0.00004 0.00006 0.00008 0.00009 0.00005 0.00007 -0.00002 -0.00004 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00023 -0.00021 -0.00020 -0.00022 -0.00020 -0.00019 -0.00001 -0.00000 -0.00000 0.00000 -0.00049 -0.00047 -0.00047 -0.00052 -0.00050 -0.00050 -0.00052 -0.00050 -0.00050 0.00003 0.00003 0.00005 0.00004 0.00004 0.00006 0.00004 0.00003 0.00005 2.65895 2.65762 2.92689 2.61139 2.04497 2.62298 2.04597 2.63047 2.04531 2.63298 2.89166 2.60396 2.89254 2.92475 2.87722 2.57697 2.06208 2.06115 2.06467 2.06512 2.06514 2.06493 2.62266 2.63072 2.62196 2.62871 2.04500 2.61339 2.77544 2.62229 2.04542 2.04762 3.37239 3.32378 2.82595 2.82563 1.94828 2.05637 2.05706 2.05613 2.05760 2.05546 2.05523 2.02543 2.05899 2.19868 2.12440 2.08078 2.07801 2.09185 2.09658 2.09473 2.11837 2.07448 2.09028 2.04587 2.14676 2.08810 2.16002 2.04925 2.07391 1.96036 1.88426 1.88034 1.90344 1.94673 1.88631 2.05251 1.92764 1.93404 1.95075 1.85151 1.89770 1.89909 1.91668 1.92190 1.94782 1.89624 1.88789 1.89220 2.04544 2.19101 2.04507 2.13429 2.02767 2.12121 2.12061 2.09107 2.07144 2.11088 2.03646 2.13585 2.10455 2.09192 2.08671 2.06375 2.11732 2.10208 2.19117 2.11245 1.97940 1.96041 1.97425 1.83562 1.96335 1.85905 1.85935 1.89999 1.89470 1.88846 1.92682 1.92419 1.92878 1.89110 1.90649 1.89074 1.92220 1.92791 1.92469 -0.00386 3.14035 -3.13261 0.01160 -0.02023 3.11698 3.10735 -0.03863 2.99321 -0.12736 -0.13413 3.02849 0.01392 -3.13586 -3.13028 0.00311 -0.00066 3.13025 -3.13407 -0.00316 -0.02161 3.04444 3.13076 -0.08637 0.03276 -3.10439 -3.03594 0.11010 0.45251 -1.64668 2.60326 -2.76637 1.41762 -0.61563 -2.65282 0.48461 -3.12911 -1.08256 1.03887 -1.04107 1.00549 3.12692 1.04103 3.08759 -1.07417 1.07545 -3.12033 -1.01798 -1.05911 1.02829 3.13064 3.10481 -1.09097 1.01138 0.58621 -2.61943 2.74525 -0.46039 -1.44570 1.63185 -0.51545 2.63172 -0.06767 3.06804 3.13249 -0.01498 -3.05474 0.07470 0.02282 -3.13093 3.13001 -0.01029 -0.00604 3.13684 -0.00987 3.12806 -3.13945 -0.00151 0.01935 -3.13110 -3.12361 0.00912 1.94743 -2.08993 -0.06759 -1.19285 1.05298 3.07531 -0.01152 3.13885 3.13371 0.00090 1.14273 -3.04233 -0.94856 -1.10878 0.98934 3.08311 -3.13965 -1.04153 1.05224 3.00429 -1.18469 0.91231 -1.03459 1.05961 -3.12657 0.99610 3.09031 -1.09588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001040 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.974361e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 41 32 33 34 36 37 38 1.4071 1.4064 1.5488 1.3819 1.0822 1.388 1.0827 1.392 1.0823 1.3933 1.5302 1.3779 1.5307 1.5477 1.5226 1.3637 1.0912 1.0907 1.0926 1.0928 1.0928 1.0927 1.3879 1.3921 1.3875 1.3911 1.0822 1.3829 1.4687 1.3877 1.0824 1.0836 1.7846 1.7589 1.4954 1.4953 1.031 1.0882 1.0885 1.0881 1.0888 1.0877 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 41 35 41 41 32 33 34 33 34 34 36 37 38 37 38 38 116.049 117.9715 125.9748 121.7189 119.22 119.061 119.8542 120.125 120.0192 121.3738 118.8593 119.7641 117.2201 122.9992 119.6404 123.7597 117.4134 118.8264 112.318 107.9604 107.7356 109.0594 111.5408 108.0776 117.6005 110.446 110.8126 111.7693 106.0836 108.7307 108.8099 109.8185 110.1167 111.6019 108.6461 108.1678 108.4151 117.1957 125.5355 117.1731 122.286 116.1772 121.5361 121.5027 119.8094 118.6844 120.9451 116.6808 122.374 120.582 119.8583 119.5595 118.2437 121.3138 120.4406 125.545 121.0347 113.4106 112.3241 113.1145 105.1744 112.4913 106.5162 106.5329 108.8612 108.5582 108.2019 110.3978 110.2487 110.5105 108.3536 109.2322 108.3307 110.1341 110.4613 110.2766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 23 23 23 35 35 35 41 41 41 23 23 23 31 31 31 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 41 31 35 41 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 -0.22 179.9301 -179.4833 0.6668 -1.1576 178.5908 178.0384 -2.2131 171.4912 -7.3006 -7.6909 173.5173 0.7959 -179.673 -179.3541 0.1771 -0.0381 179.35 -179.5698 -0.1817 -1.2356 174.4358 179.3818 -4.9468 1.8738 -177.8713 -173.9496 6.3053 25.9311 -94.343 149.16 -158.4979 81.228 -35.2689 -151.9949 27.7664 -179.2794 -62.0203 59.5285 -59.6438 57.6154 179.1641 59.6527 176.9118 -61.5394 61.6155 -178.7851 -58.3295 -60.6839 58.9155 179.3711 177.8898 -62.5108 57.9447 33.5846 -150.0857 157.2869 -26.3834 -82.8357 93.4939 -29.5321 150.7889 -3.8775 175.7846 179.4795 -0.8585 -175.0232 4.2806 1.3072 -179.389 179.3363 -0.5902 -0.3453 179.7281 -0.5655 179.2252 -179.8769 -0.0863 1.1078 -179.3994 -178.9698 0.5229 111.5928 -119.7323 -3.8613 -68.3326 60.3423 176.2132 -0.66 179.8427 179.5488 0.0514 65.5018 -174.2859 -54.3217 -63.4985 56.7138 176.678 -179.859 -59.6467 60.3175 172.131 -67.8795 52.2689 -59.2804 60.7091 -179.1425 57.0701 177.0596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 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 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 17 No pseudopotential on this center. 40 17 No pseudopotential on this center. 41 1 No pseudopotential on this center. 41 41 41 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 0 315.90499999999986 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0.50864 0.49188 0.48532 0.47464 0.22075 0.28366 0.24513 -0.34045 0.01934 0.08275 0.04241 0.01242 0.01242 0.00919 0.01015 0.01401 1.10437 0.88465 0.21957 0.19439 0.22485 0.74783 0.50917 0.47788 0.52385 0.39635 0.20009 0.15415 0.28699 -0.31937 -0.08578 0.04124 -0.15598 0.01514 0.01601 0.01518 0.01772 0.01940 1.10440 0.88470 0.22114 0.21132 0.20675 0.75491 0.50864 0.49529 0.48942 0.44692 0.20138 0.25700 0.30620 0.33456 0.00713 0.02853 0.12127 0.00868 0.01167 0.01061 0.01354 0.01378 0.27154 0.48680 0.03213 -0.01750 0.00813 0.01156 0.00587 1.10437 0.88464 0.22162 0.21533 0.20587 0.75303 0.50833 0.50067 0.48639 0.45968 0.27669 0.23057 0.24859 0.50572 0.11612 0.04467 0.02659 0.01206 0.01011 0.01132 0.01305 0.01132 0.27086 0.48758 -0.00050 -0.06498 0.00547 0.00843 0.01098 0.27004 0.48606 0.01717 -0.01574 0.01296 0.00514 0.00739 1.13311 0.85434 0.16224 0.17219 0.07574 0.68199 0.41661 0.42046 0.22445 0.25904 0.01091 0.06637 0.15507 0.03352 0.04176 0.08960 0.08995 0.01560 0.03010 0.02475 0.05819 0.05306 1.09541 0.89599 0.26289 0.25670 0.26546 0.85803 0.61307 0.60526 0.61744 0.67244 0.40310 0.37920 0.40227 -0.53049 -0.06939 0.00105 -0.00350 0.00546 0.00921 0.00813 0.00716 0.00834 1.10440 0.88478 0.18360 0.23176 0.22039 0.74263 0.45650 0.54601 0.52411 0.53493 0.17677 0.34195 0.30265 0.09145 -0.00518 0.03192 -0.01297 0.00468 0.01622 0.01240 0.01088 0.01108 0.27054 0.46560 -0.00752 0.00054 0.00740 0.00660 0.00779 0.27001 0.46740 0.00191 -0.00653 0.00549 0.01030 0.00605 0.26939 0.47081 -0.01689 0.00040 0.00337 0.00893 0.00947 1.10439 0.88479 0.23514 0.20024 0.20063 0.74181 0.55169 0.48730 0.48872 0.53880 0.35045 0.23392 0.23431 0.05172 0.03249 -0.01433 -0.02596 0.00606 0.01204 0.01899 0.01018 0.00791 0.26986 0.46615 0.00283 0.00959 0.00633 0.01059 0.00489 0.27073 0.46562 -0.00050 0.00182 0.00838 0.00457 0.00895 0.26960 0.47134 -0.01365 -0.00946 0.01166 0.00424 0.00590 0.77752 1.18742 0.89466 1.08795 0.98826 1.07113 -0.18659 -0.03024 -0.10062 -0.09477 1.54736 1.54076 1.54261 0.41866 0.43104 0.42774 0.33000 0.39598 0.37474 0.84687 1.06901 1.02579 0.24003 0.53333 0.54743 0.00282 0.00291 0.00040 0.00853 0.00323 0.77753 1.18741 0.89473 1.08802 0.99260 1.06749 -0.06002 -0.08587 -0.03491 -0.08579 1.54144 1.54620 1.54322 0.42972 0.42085 0.42663 0.38981 0.34152 0.36810 1.04067 0.88461 1.00828 0.47953 0.28545 0.49185 0.00250 0.00112 0.00467 0.00574 0.00559 0.25717 0.36715 0.08295 0.08201 0.01476 0.01098 0.01771 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 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H Cl Cl H 0.122985 -0.163160 -0.760053 -0.196076 0.437625 0.166554 0.188224 0.273861 0.196412 -0.109137 -0.102808 -0.495686 0.181362 0.184112 0.210200 -0.805644 0.202494 0.200869 0.211522 0.184625 -0.110027 0.043833 0.512310 -0.637848 0.201457 -0.846749 0.282153 0.216984 -0.069044 0.236788 -0.410954 0.249035 0.245372 0.254517 -0.351292 0.229762 0.240433 0.260362 0.116041 0.041322 0.167263 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 83 84 85 86 87 88 89 90 91 92 O O O O O V V V V V -0.440553 -0.408867 -0.400913 -0.391110 -0.364391 -0.064578 -0.025944 -0.012049 -0.004516 0.008605 2.517345 1.226236 1.239149 1.256957 1.550229 1.285262 1.362553 1.382664 0.257221 1.142944 1.728891316510D+03 -23.5419 14.9207 -5.7058 28.4501 20.1865 -77.9638 -126.9753 -60.9462 38.2340 -18.9718 81.7707 -16.3796 -65.3911 -60.9462 38.2340 -18.9718 332.0645 -788.9118 15.5560 270.2413 7.7745 -215.8327 390.1599 -315.1940 -81.5717 101.4037 -5750.3337 -8172.4375 -1884.4782 1192.5894 753.7595 2752.0472 443.1347 -508.4755 843.7742 -2795.2733 -2009.7782 -1679.6936 -256.2697 213.3768 897.9271 0 -1734.3565415 6.323E-9 4.923E-6 60.7944872,-12.1778048,-48.6166825,-45.3120401,28.4260304,-14.10508 C01 [X(C17H19B1Cl2N1O1)] -2.7260208 0.9743982 -2.0068673 0.000004381 -0.000005695 -0.000003903 0.000002374 -0.000002659 -0.000008473 0.000001622 -0.000004570 -0.000009493 0.000002232 -0.000005748 -0.000006839 0.000001394 -0.000001589 -0.000002360 0.000006565 -0.000001328 -0.000001868 0.000002169 -0.000003244 -0.000008097 0.000002489 -0.000004557 -0.000011224 0.000002316 -0.000005134 -0.000009440 0.000001217 -0.000001496 -0.000005342 -0.000003009 0.000001011 -0.000004096 -0.000003954 -0.000001869 -0.000005312 0.000000645 -0.000000907 -0.000003907 0.000000219 -0.000001911 -0.000007743 -0.000000839 -0.000001265 -0.000004863 0.000003245 -0.000000649 0.000001110 0.000007783 -0.000002827 -0.000003863 0.000004976 -0.000000558 0.000000786 0.000007366 -0.000001575 -0.000000429 0.000001865 0.000002056 -0.000001065 0.000001000 0.000002300 0.000003967 -0.000000746 0.000000452 0.000002975 -0.000001937 -0.000000320 0.000000518 -0.000005171 0.000001325 0.000003711 -0.000001168 0.000002291 0.000000836 -0.000001796 0.000004899 0.000007089 -0.000004986 0.000003051 0.000005260 -0.000004647 0.000004070 0.000006817 -0.000004103 0.000001312 0.000001133 -0.000010492 0.000004996 0.000020432 0.000010441 -0.000004375 0.000005180 -0.000002561 0.000009665 0.000010981 -0.000000042 0.000001800 0.000008297 0.000000286 0.000002975 0.000007416 -0.000009475 0.000000409 -0.000001270 -0.000005072 0.000006315 0.000005119 -0.000003325 0.000000664 0.000007413 -0.000008620 0.000001219 0.000003548 0.000002160 0.000000244 0.000000934 0.000003423 -0.000003065 -0.000005949 0.000001774 0.000004288 0.000002014 315.90499999999986 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,39,40,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBN4CHHHCHHHClClH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s30;/rC:-2.0706,1.3439,.9614;-.6886,1.1743,1.1646;.2218,2.1563,.8231;-.2242,3.353,.2795;-1.5788,3.592,.0664;-2.466,2.5697,.3969;-.3277,.2504,1.5973;1.2801,1.9964,.986;.502,4.1151,.0278;-2.1219,4.9396,-.4137;-3.8105,2.7539,.1581;-1.0843,5.7339,-1.2108;-1.4985,6.6927,-1.5266;-.217,5.9684,-.5923;-.7486,5.1881,-2.0958;-2.5367,5.7583,.8326;-1.6641,5.9373,1.4656;-2.9511,6.7225,.528;-3.2873,5.2325,1.4277;-3.3726,4.6684,-1.2386;-4.1627,3.5928,-.8577;-3.829,5.4493,-2.2968;-5.3659,3.316,-1.4909;-5.0389,5.1815,-2.9288;-3.2416,6.2927,-2.6354;-5.8248,4.1116,-2.5248;-5.3742,5.8137,-3.7409;-6.7681,3.9066,-3.0171;-3.0142,.1918,1.3872;-6.113,2.1483,-1.0059;-7.383,2.5328,-.3164;-8.0533,2.9888,-1.0423;-7.8337,1.636,.105;-7.1406,3.2436,.4708;-6.3261,1.1088,-2.0594;-6.7574,.2268,-1.5886;-7.0038,1.4988,-2.8156;-5.3627,.8698,-2.5039;-4.7967,.2704,1.4236;-2.3718,-1.3547,1.9249;-5.5084,1.7198,-.2891; Gaussian 16 GINC-IRENE6036 PENASFRA cl_xanthene_prot 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 0 315.90499999999986 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,39,40,30,11/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBN4CHHHCHHHClClH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s30;/rC:-2.0706,1.3439,.9614;-.6886,1.1743,1.1646;.2218,2.1563,.8231;-.2242,3.353,.2795;-1.5788,3.592,.0664;-2.466,2.5697,.3969;-.3277,.2504,1.5973;1.2801,1.9964,.986;.502,4.1151,.0278;-2.1219,4.9396,-.4137;-3.8105,2.7539,.1581;-1.0843,5.7339,-1.2108;-1.4985,6.6927,-1.5266;-.217,5.9684,-.5923;-.7486,5.1881,-2.0958;-2.5367,5.7583,.8326;-1.6641,5.9373,1.4656;-2.9511,6.7225,.528;-3.2873,5.2325,1.4277;-3.3726,4.6684,-1.2386;-4.1627,3.5928,-.8577;-3.829,5.4493,-2.2968;-5.3659,3.316,-1.4909;-5.0389,5.1815,-2.9288;-3.2416,6.2927,-2.6354;-5.8248,4.1116,-2.5248;-5.3742,5.8137,-3.7409;-6.7681,3.9066,-3.0171;-3.0142,.1918,1.3872;-6.113,2.1483,-1.0059;-7.383,2.5328,-.3164;-8.0533,2.9888,-1.0423;-7.8337,1.636,.105;-7.1406,3.2436,.4708;-6.3261,1.1088,-2.0594;-6.7574,.2268,-1.5886;-7.0038,1.4988,-2.8156;-5.3627,.8698,-2.5039;-4.7967,.2704,1.4236;-2.3718,-1.3547,1.9249;-5.5084,1.7198,-.2891; cl_xanthene_prot Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 41 32 33 34 36 37 38 1.4071 1.4064 1.5488 1.3819 1.0822 1.388 1.0827 1.392 1.0823 1.3933 1.5302 1.3779 1.5307 1.5477 1.5226 1.3637 1.0912 1.0907 1.0926 1.0928 1.0928 1.0927 1.3879 1.3921 1.3875 1.3911 1.0822 1.3829 1.4687 1.3877 1.0824 1.0836 1.7846 1.7589 1.4954 1.4953 1.031 1.0882 1.0885 1.0881 1.0888 1.0877 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 41 35 41 41 32 33 34 33 34 34 36 37 38 37 38 38 116.049 117.9715 125.9748 121.7189 119.22 119.061 119.8542 120.125 120.0192 121.3738 118.8593 119.7641 117.2201 122.9992 119.6404 123.7597 117.4134 118.8264 112.318 107.9604 107.7356 109.0594 111.5408 108.0776 117.6005 110.446 110.8126 111.7693 106.0836 108.7307 108.8099 109.8185 110.1167 111.6019 108.6461 108.1678 108.4151 117.1957 125.5355 117.1731 122.286 116.1772 121.5361 121.5027 119.8094 118.6844 120.9451 116.6808 122.374 120.582 119.8583 119.5595 118.2437 121.3138 120.4406 125.545 121.0347 113.4106 112.3241 113.1145 105.1744 112.4913 106.5162 106.5329 108.8612 108.5582 108.2019 110.3978 110.2487 110.5105 108.3536 109.2322 108.3307 110.1341 110.4613 110.2766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 23 23 23 35 35 35 41 41 41 23 23 23 31 31 31 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 41 31 35 41 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 -0.22 179.9301 -179.4833 0.6668 -1.1576 178.5908 178.0384 -2.2131 171.4912 -7.3006 -7.6909 173.5173 0.7959 -179.673 -179.3541 0.1771 -0.0381 179.35 -179.5698 -0.1817 -1.2356 174.4358 179.3818 -4.9468 1.8738 -177.8713 -173.9496 6.3053 25.9311 -94.343 149.16 -158.4979 81.228 -35.2689 -151.9949 27.7664 -179.2794 -62.0203 59.5285 -59.6438 57.6154 179.1641 59.6527 176.9118 -61.5394 61.6155 -178.7851 -58.3295 -60.6839 58.9155 179.3711 177.8898 -62.5108 57.9447 33.5846 -150.0857 157.2869 -26.3834 -82.8357 93.4939 -29.5321 150.7889 -3.8775 175.7846 179.4795 -0.8585 -175.0232 4.2806 1.3072 -179.389 179.3363 -0.5902 -0.3453 179.7281 -0.5655 179.2252 -179.8769 -0.0863 1.1078 -179.3994 -178.9698 0.5229 111.5928 -119.7323 -3.8613 -68.3326 60.3423 176.2132 -0.66 179.8427 179.5488 0.0514 65.5018 -174.2859 -54.3217 -63.4985 56.7138 176.678 -179.859 -59.6467 60.3175 172.131 -67.8795 52.2689 -59.2804 60.7091 -179.1425 57.0701 177.0596 -62.792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00331 0.00338 0.00377 0.00467 0.00510 0.00800 0.01066 0.01370 0.01503 0.01656 0.01789 0.01811 0.01966 0.02025 0.02147 0.02337 0.02414 0.02458 0.02618 0.02771 0.02844 0.02949 0.02980 0.04220 0.04488 0.04521 0.04543 0.04621 0.04653 0.04717 0.04756 0.04805 0.04920 0.04940 0.05140 0.05383 0.06027 0.07400 0.08098 0.11210 0.11369 0.11844 0.11993 0.12227 0.12313 0.12410 0.12601 0.13071 0.13176 0.13279 0.13746 0.14140 0.14491 0.14993 0.15158 0.16100 0.16365 0.17204 0.17611 0.17788 0.17988 0.18057 0.18957 0.19124 0.19398 0.19545 0.19597 0.19749 0.20707 0.21354 0.21549 0.22747 0.25001 0.26084 0.27636 0.28102 0.28408 0.29033 0.29871 0.30806 0.31610 0.32145 0.33032 0.34065 0.34108 0.34267 0.34405 0.34559 0.34632 0.34946 0.34979 0.35363 0.35419 0.35485 0.35706 0.35841 0.36197 0.36351 0.36672 0.36824 0.36957 0.37193 0.37347 0.38379 0.39282 0.40376 0.41479 0.43416 0.45658 0.47234 0.47820 0.48409 0.50526 0.51505 0.53540 1.45828 Angle between quadratic step and forces= 77.31 degrees. 1 2 0.00030273 0.00000009 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.65894 2.65762 2.92688 2.61139 2.04498 2.62298 2.04597 2.63047 2.04531 2.63297 2.89165 2.60394 2.89255 2.92475 2.87724 2.57698 2.06208 2.06116 2.06467 2.06512 2.06513 2.06493 2.62266 2.63073 2.62197 2.62871 2.04500 2.61339 2.77544 2.62229 2.04542 2.04763 3.37240 3.32378 2.82595 2.82562 1.94829 2.05637 2.05706 2.05613 2.05761 2.05547 2.05523 2.02544 2.05899 2.19868 2.12439 2.08078 2.07801 2.09185 2.09658 2.09473 2.11837 2.07449 2.09028 2.04588 2.14674 2.08812 2.16001 2.04925 2.07391 1.96032 1.88426 1.88034 1.90345 1.94675 1.88631 2.05252 1.92765 1.93404 1.95074 1.85151 1.89771 1.89909 1.91669 1.92190 1.94782 1.89623 1.88788 1.89220 2.04545 2.19101 2.04506 2.13429 2.02767 2.12120 2.12062 2.09107 2.07143 2.11089 2.03646 2.13583 2.10455 2.09192 2.08671 2.06374 2.11732 2.10209 2.19117 2.11245 1.97939 1.96043 1.97422 1.83564 1.96334 1.85906 1.85935 1.89999 1.89470 1.88848 1.92680 1.92420 1.92877 1.89113 1.90646 1.89073 1.92220 1.92791 1.92469 -0.00384 3.14037 -3.13258 0.01164 -0.02020 3.11700 3.10736 -0.03863 2.99309 -0.12742 -0.13423 3.02845 0.01389 -3.13588 -3.13032 0.00309 -0.00066 3.13025 -3.13408 -0.00317 -0.02157 3.04448 3.13080 -0.08634 0.03270 -3.10444 -3.03599 0.11005 0.45258 -1.64660 2.60333 -2.76631 1.41770 -0.61556 -2.65281 0.48462 -3.12902 -1.08246 1.03897 -1.04098 1.00558 3.12700 1.04114 3.08769 -1.07407 1.07539 -3.12039 -1.01804 -1.05913 1.02827 3.13062 3.10476 -1.09102 1.01133 0.58616 -2.61949 2.74517 -0.46048 -1.44576 1.63178 -0.51543 2.63176 -0.06767 3.06802 3.13251 -0.01498 -3.05473 0.07471 0.02282 -3.13093 3.13001 -0.01030 -0.00603 3.13685 -0.00987 3.12807 -3.13944 -0.00151 0.01934 -3.13111 -3.12361 0.00913 1.94766 -2.08972 -0.06739 -1.19263 1.05317 3.07550 -0.01152 3.13885 3.13372 0.00090 1.14322 -3.04186 -0.94809 -1.10826 0.98984 3.08361 -3.13913 -1.04103 1.05274 3.00425 -1.18472 0.91226 -1.03464 1.05957 -3.12663 0.99606 3.09027 -1.09593 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00004 0.00003 -0.00002 -0.00000 0.00003 0.00002 -0.00002 0.00003 -0.00006 -0.00000 -0.00003 0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00006 0.00000 0.00005 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00005 -0.00004 -0.00005 0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 0.00005 0.00005 0.00007 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00001 -0.00000 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00009 -0.00002 0.00010 0.00001 -0.00000 0.00003 0.00001 0.00004 0.00003 -0.00009 -0.00010 -0.00048 -0.00042 -0.00042 -0.00036 -0.00030 -0.00030 -0.00003 -0.00002 -0.00002 -0.00001 -0.00068 -0.00062 -0.00062 -0.00075 -0.00069 -0.00069 -0.00075 -0.00069 -0.00069 0.00006 0.00006 0.00009 0.00010 0.00009 0.00012 0.00008 0.00008 0.00011 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00004 0.00003 -0.00002 -0.00000 0.00003 0.00002 -0.00002 0.00003 -0.00006 -0.00000 -0.00003 0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00006 0.00000 0.00005 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00005 -0.00004 -0.00005 0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 0.00005 0.00005 0.00007 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00001 -0.00000 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00009 -0.00002 0.00010 0.00001 -0.00000 0.00003 0.00001 0.00004 0.00003 -0.00009 -0.00010 -0.00048 -0.00042 -0.00042 -0.00036 -0.00030 -0.00030 -0.00003 -0.00002 -0.00002 -0.00001 -0.00068 -0.00062 -0.00062 -0.00075 -0.00069 -0.00069 -0.00075 -0.00069 -0.00069 0.00006 0.00006 0.00009 0.00010 0.00009 0.00012 0.00008 0.00008 0.00011 2.65894 2.65763 2.92688 2.61139 2.04497 2.62298 2.04597 2.63047 2.04532 2.63297 2.89166 2.60396 2.89254 2.92476 2.87722 2.57697 2.06208 2.06115 2.06467 2.06512 2.06513 2.06492 2.62266 2.63072 2.62197 2.62871 2.04500 2.61339 2.77545 2.62229 2.04542 2.04762 3.37239 3.32379 2.82591 2.82564 1.94828 2.05638 2.05706 2.05614 2.05760 2.05545 2.05523 2.02543 2.05900 2.19867 2.12440 2.08078 2.07801 2.09185 2.09658 2.09473 2.11837 2.07448 2.09028 2.04587 2.14675 2.08811 2.16002 2.04925 2.07391 1.96034 1.88424 1.88034 1.90344 1.94674 1.88632 2.05252 1.92765 1.93404 1.95075 1.85150 1.89771 1.89909 1.91668 1.92191 1.94781 1.89624 1.88789 1.89221 2.04545 2.19101 2.04506 2.13430 2.02766 2.12121 2.12061 2.09107 2.07144 2.11087 2.03645 2.13586 2.10456 2.09192 2.08670 2.06375 2.11734 2.10206 2.19119 2.11243 1.97940 1.96040 1.97427 1.83560 1.96337 1.85904 1.85935 1.90002 1.89472 1.88846 1.92683 1.92414 1.92877 1.89110 1.90652 1.89074 1.92219 1.92790 1.92468 -0.00387 3.14034 -3.13262 0.01159 -0.02021 3.11700 3.10737 -0.03861 2.99315 -0.12742 -0.13418 3.02843 0.01391 -3.13588 -3.13030 0.00310 -0.00065 3.13026 -3.13405 -0.00314 -0.02161 3.04443 3.13076 -0.08638 0.03274 -3.10440 -3.03595 0.11009 0.45256 -1.64662 2.60331 -2.76634 1.41767 -0.61559 -2.65284 0.48458 -3.12908 -1.08252 1.03890 -1.04105 1.00550 3.12692 1.04106 3.08762 -1.07415 1.07545 -3.12033 -1.01798 -1.05910 1.02831 3.13066 3.10481 -1.09097 1.01139 0.58618 -2.61949 2.74521 -0.46045 -1.44572 1.63180 -0.51542 2.63178 -0.06768 3.06801 3.13252 -0.01498 -3.05472 0.07471 0.02282 -3.13094 3.12998 -0.01021 -0.00605 3.13694 -0.00986 3.12807 -3.13942 -0.00149 0.01937 -3.13108 -3.12370 0.00903 1.94718 -2.09014 -0.06781 -1.19299 1.05287 3.07520 -0.01155 3.13882 3.13370 0.00089 1.14254 -3.04248 -0.94871 -1.10901 0.98915 3.08292 -3.13988 -1.04172 1.05205 3.00432 -1.18466 0.91235 -1.03454 1.05967 -3.12651 0.99615 3.09035 -1.09582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001700 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.744216e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 31 35 41 32 33 34 36 37 38 1.4071 1.4064 1.5488 1.3819 1.0822 1.388 1.0827 1.392 1.0823 1.3933 1.5302 1.3779 1.5307 1.5477 1.5226 1.3637 1.0912 1.0907 1.0926 1.0928 1.0928 1.0927 1.3879 1.3921 1.3875 1.3911 1.0822 1.3829 1.4687 1.3877 1.0824 1.0836 1.7846 1.7589 1.4954 1.4953 1.031 1.0882 1.0885 1.0881 1.0888 1.0877 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 39 23 23 23 31 31 35 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 40 31 35 41 35 41 41 32 33 34 33 34 34 36 37 38 37 38 38 116.049 117.9715 125.9748 121.7189 119.22 119.061 119.8542 120.125 120.0192 121.3738 118.8593 119.7641 117.2201 122.9992 119.6404 123.7597 117.4134 118.8264 112.318 107.9604 107.7356 109.0594 111.5408 108.0776 117.6005 110.446 110.8126 111.7693 106.0836 108.7307 108.8099 109.8185 110.1167 111.6019 108.6461 108.1678 108.4151 117.1957 125.5355 117.1731 122.286 116.1772 121.5361 121.5027 119.8094 118.6844 120.9451 116.6808 122.374 120.582 119.8583 119.5595 118.2437 121.3138 120.4406 125.545 121.0347 113.4106 112.3241 113.1145 105.1744 112.4913 106.5162 106.5329 108.8612 108.5582 108.2019 110.3978 110.2487 110.5105 108.3536 109.2322 108.3307 110.1341 110.4613 110.2766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 23 23 23 35 35 35 41 41 41 23 23 23 31 31 31 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 41 31 35 41 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 -0.22 179.9301 -179.4833 0.6668 -1.1576 178.5908 178.0384 -2.2131 171.4912 -7.3006 -7.6909 173.5173 0.7959 -179.673 -179.3541 0.1771 -0.0381 179.35 -179.5698 -0.1817 -1.2356 174.4358 179.3818 -4.9468 1.8738 -177.8713 -173.9496 6.3053 25.9311 -94.343 149.16 -158.4979 81.228 -35.2689 -151.9949 27.7664 -179.2794 -62.0203 59.5285 -59.6438 57.6154 179.1641 59.6527 176.9118 -61.5394 61.6155 -178.7851 -58.3295 -60.6839 58.9155 179.3711 177.8898 -62.5108 57.9447 33.5846 -150.0857 157.2869 -26.3834 -82.8357 93.4939 -29.5321 150.7889 -3.8775 175.7846 179.4795 -0.8585 -175.0232 4.2806 1.3072 -179.389 179.3363 -0.5902 -0.3453 179.7281 -0.5655 179.2252 -179.8769 -0.0863 1.1078 -179.3994 -178.9698 0.5229 111.5928 -119.7323 -3.8613 -68.3326 60.3423 176.2132 -0.66 179.8427 179.5488 0.0514 65.5018 -174.2859 -54.3217 -63.4985 56.7138 176.678 -179.859 -59.6467 60.3175 172.131 -67.8795 52.2689 -59.2804 60.7091 -179.1425 57.0701 177.0596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.407053 0.000000 2.435970 1.381889 0.000000 2.812657 2.397050 1.388021 0.000000 2.469203 2.800629 2.424046 1.391983 0.000000 1.406354 2.386542 2.752581 2.377644 1.393310 0.000000 2.153476 1.082154 2.129188 3.372440 3.882630 3.375258 0.000000 3.413723 2.140937 1.082682 2.145334 3.400750 3.835252 2.450939 0.000000 3.894830 3.370198 2.132663 1.082334 2.145902 3.366514 4.252956 2.452100 0.000000 3.850043 4.326950 3.843106 2.568898 1.530196 2.528167 5.408453 4.711211 2.785594 0.000000 2.379287 3.640661 4.130246 3.638120 2.385676 1.377948 4.524228 5.212875 4.524146 2.820584 0.000000 4.996333 5.156382 4.317603 2.937535 2.542313 3.808596 6.206896 4.938111 2.582738 1.530670 4.264572 0.000000 5.926855 6.192811 5.390718 4.004927 3.486907 4.651306 7.254809 6.007448 3.614137 2.168089 4.868050 1.091205 0.000000 5.218794 5.127559 4.089988 2.756822 2.817019 4.193704 6.123824 4.528692 2.082281 2.172330 4.879503 1.090716 1.743517 0.000000 5.086474 5.171471 4.319004 3.047055 2.812776 4.002310 6.180334 4.878554 2.687909 2.185665 4.514474 1.092574 1.774864 1.775346 0.000000 4.440806 4.953594 4.536933 3.382181 2.489473 3.218931 5.983365 5.361328 3.547037 1.547709 3.332239 2.507101 2.741664 2.730514 3.478163 0.000000 4.638814 4.871089 4.273768 3.187250 2.732290 3.622894 5.843214 4.942586 3.174813 2.176357 4.055944 2.746003 3.090504 2.515969 3.752686 1.092815 0.000000 5.467446 6.025477 5.568207 4.341850 3.449144 4.183064 7.064939 6.360012 4.355775 2.180161 4.077422 2.736054 2.516411 3.049503 3.753613 1.092822 1.775432 0.000000 4.101103 4.826046 4.705536 3.772756 2.731935 2.971086 5.797282 5.615058 4.191311 2.198788 2.833590 3.473690 3.749677 3.748198 4.343032 1.092713 1.770008 1.772776 0.000000 4.193745 5.018682 4.845689 3.734620 2.465597 2.810838 6.068892 5.808267 4.113658 1.522569 2.409890 2.524391 2.773659 3.473549 2.808945 2.485172 3.441137 2.741860 2.726638 0.000000 3.569884 4.691278 4.910456 4.106464 2.744179 2.345106 5.648514 5.964249 4.776652 2.485126 1.363677 3.766377 4.141831 4.613287 3.966575 3.192169 4.139699 3.630838 2.945844 1.387850 0.000000 5.528342 6.333919 6.081672 4.901697 3.754674 4.171984 7.379092 6.985878 5.093253 2.592311 3.645795 2.965476 2.751469 4.027583 3.097962 3.399744 4.368107 3.220415 3.769940 1.392122 2.372509 0.000000 4.556557 5.789218 6.158030 5.438094 4.104027 3.539754 6.657146 7.214251 6.113644 3.784125 2.335403 4.925085 5.134173 5.861164 5.018893 4.400793 5.414306 4.637989 4.063449 2.421896 1.387485 2.749938 0.000000 6.218703 7.192933 7.134686 6.067820 4.844584 4.949878 8.185117 8.087068 6.370256 3.859184 4.114720 4.346952 4.096894 5.415661 4.370404 4.554287 5.592072 4.322390 4.695766 2.428341 2.753373 1.391054 2.377900 0.000000 6.228949 6.867012 6.408344 5.122858 4.166370 4.863846 7.931951 7.212441 5.084206 2.832103 4.544290 2.645012 2.104266 3.664408 2.779632 3.579020 4.408298 3.205653 4.199447 2.146372 3.361275 1.082167 3.831847 2.133356 0.000000 5.823108 6.972795 7.182855 6.309301 5.001304 4.711195 7.881526 8.202448 6.822355 4.342141 3.619192 5.179917 5.135747 6.215322 5.206802 4.979478 6.047160 4.939103 4.828885 2.824524 2.410607 2.413460 1.382945 1.387657 3.382701 0.000000 7.280445 8.218387 8.094545 6.981492 5.816887 6.008484 9.214806 9.010820 7.184527 4.734103 5.197041 4.981094 4.549376 6.044357 4.949079 5.382461 6.394341 4.992064 5.604263 3.402912 3.835715 2.146114 3.361670 1.082390 2.449375 2.139883 0.000000 6.668038 7.868395 8.165112 7.348275 6.044456 5.652463 8.725724 9.189514 7.884727 5.425119 4.489698 6.237604 6.144330 7.283377 6.222945 6.012735 7.090048 5.921673 5.799166 3.908054 3.398439 3.396620 2.155051 2.150181 4.274982 1.083557 2.470619 0.000000 1.548837 2.534367 3.827339 4.359418 3.919955 2.633595 2.695281 4.675282 5.440945 5.155662 2.951147 6.417825 7.283491 6.716492 6.498226 5.614346 5.902446 6.587271 5.048208 5.202189 4.233882 6.471248 4.855393 6.901062 7.311262 6.210359 7.966981 6.876735 0.000000 4.567097 5.923098 6.593503 6.146699 4.877781 3.930121 6.621740 7.658221 6.978165 4.906204 2.650052 6.179513 6.497418 7.037531 6.261352 5.403844 6.344855 5.768339 4.839354 3.730237 2.431502 4.216588 1.468697 3.748547 5.298730 2.498943 4.632633 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.69D-14 1.00D-09 XBig12= 1.30D+02 3.93D+00. AX will form 60 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.69D-14 1.00D-09 XBig12= 1.19D+01 4.42D-01. 123 vectors produced by pass 2 Test12= 4.69D-14 1.00D-09 XBig12= 3.45D-01 8.96D-02. 123 vectors produced by pass 3 Test12= 4.69D-14 1.00D-09 XBig12= 3.95D-03 9.37D-03. 123 vectors produced by pass 4 Test12= 4.69D-14 1.00D-09 XBig12= 3.96D-05 6.04D-04. 123 vectors produced by pass 5 Test12= 4.69D-14 1.00D-09 XBig12= 3.65D-07 5.01D-05. 122 vectors produced by pass 6 Test12= 4.69D-14 1.00D-09 XBig12= 2.80D-09 3.43D-06. 52 vectors produced by pass 7 Test12= 4.69D-14 1.00D-09 XBig12= 1.68D-11 2.28D-07. 3 vectors produced by pass 8 Test12= 4.69D-14 1.00D-09 XBig12= 1.05D-13 1.98D-08. 2 vectors produced by pass 9 Test12= 4.69D-14 1.00D-09 XBig12= 6.39D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 917 with 126 vectors. Isotropic polarizability for W= 0.000000 272.58 Bohr**3. 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5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 40 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|40 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|41 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88486 0.23339 0.21944 0.18709 0.74497 0.54143 0.51851 0.47424 0.44831 0.20569 0.19065 0.34921 -0.21794 0.03861 0.06501 -0.16375 0.00572 0.00858 0.00691 0.01517 0.01656 1.10448 0.88462 0.23450 0.22817 0.17063 0.76279 0.52897 0.51794 0.42851 0.45380 0.15044 0.28480 0.32527 0.17326 -0.15366 -0.02852 0.03673 0.00441 0.01252 0.00669 0.01918 0.01763 1.10437 0.88468 0.23473 0.22777 0.18014 0.75390 0.52749 0.51681 0.45202 0.44695 0.24466 0.18639 0.32934 0.44145 0.08461 0.03902 0.04785 0.00603 0.00659 0.00919 0.02016 0.01591 1.10445 0.88461 0.23545 0.22898 0.17173 0.76144 0.52909 0.51819 0.43155 0.46825 0.19304 0.24567 0.31319 -0.21422 0.07604 0.13247 0.05680 0.00604 0.01065 0.00687 0.01538 0.02039 1.10438 0.88474 0.23691 0.21773 0.18371 0.75283 0.53007 0.50759 0.46162 0.38564 0.19666 0.17461 0.34851 -0.34529 -0.09635 -0.04170 -0.00613 0.00568 0.01216 0.00909 0.01670 0.02321 1.10463 0.88456 0.18223 0.24065 0.19182 0.76479 0.44813 0.53894 0.47605 0.44767 -0.00621 0.19875 0.30723 -0.05172 0.05175 0.01104 -0.07353 0.01157 0.02192 0.01233 0.03750 0.03334 0.27211 0.47840 0.03323 0.00246 0.00542 0.01324 0.00691 0.27121 0.48990 0.00679 -0.06655 0.01450 0.00460 0.00570 0.27219 0.48761 0.03305 -0.01473 0.00927 0.01039 0.00581 1.10446 0.88498 0.20609 0.20469 0.20812 0.72667 0.50535 0.50726 0.51410 0.53259 0.28039 0.26089 0.29753 -0.35223 0.05884 0.18320 -0.09760 0.01384 0.01925 0.01807 0.01731 0.01535 1.08446 0.90861 0.30024 0.35064 0.32622 0.98310 0.65503 0.73463 0.69591 0.87243 0.44385 0.55269 0.50810 -0.07345 -0.11067 -0.08565 -0.05883 0.00344 0.00250 0.00332 0.00413 0.00210 1.10425 0.88495 0.21401 0.21645 0.21694 0.73142 0.50653 0.51229 0.51200 0.50198 0.29778 0.32205 0.31239 0.16420 -0.04763 0.04304 -0.04096 0.00592 0.01203 0.00944 0.00786 0.00875 0.27176 0.47891 0.04994 -0.00487 0.00592 0.01139 0.00560 0.27176 0.47772 0.04616 -0.00270 0.01009 0.00560 0.00725 0.27078 0.47404 0.02095 0.00225 0.00529 0.00651 0.00998 1.10431 0.88484 0.22011 0.21436 0.20804 0.73722 0.51820 0.50602 0.49731 0.48152 0.34164 0.30512 0.25754 0.34554 0.04060 0.05024 0.04894 0.00569 0.01376 0.00920 0.00714 0.00830 0.27068 0.47655 0.02951 -0.00133 0.00983 0.00486 0.00740 0.27092 0.47831 0.02977 -0.00194 0.00606 0.01114 0.00487 0.27157 0.48053 0.03463 -0.02045 0.00869 0.00644 0.00708 1.10440 0.88470 0.21365 0.21148 0.21218 0.75671 0.50457 0.49517 0.49773 0.37879 0.23673 0.22371 0.24591 -0.05757 -0.00565 -0.16315 0.00648 0.01327 0.01566 0.01145 0.01388 0.01525 1.10449 0.88460 0.23152 0.21174 0.18542 0.75945 0.52656 0.49902 0.45989 0.40169 0.18416 0.16030 0.11940 -0.05970 0.06083 -0.00737 0.26963 0.02673 0.02037 0.02524 0.02557 0.02049 1.10442 0.88464 0.22144 0.21008 0.20619 0.75711 0.50864 0.49188 0.48532 0.47464 0.22075 0.28366 0.24513 -0.34045 0.01934 0.08275 0.04241 0.01242 0.01242 0.00919 0.01015 0.01401 1.10437 0.88465 0.21957 0.19439 0.22485 0.74783 0.50917 0.47788 0.52385 0.39635 0.20009 0.15415 0.28699 -0.31937 -0.08578 0.04124 -0.15598 0.01514 0.01601 0.01518 0.01772 0.01940 1.10440 0.88470 0.22114 0.21132 0.20675 0.75491 0.50864 0.49529 0.48942 0.44692 0.20138 0.25700 0.30620 0.33456 0.00713 0.02853 0.12127 0.00868 0.01167 0.01061 0.01354 0.01378 0.27154 0.48680 0.03213 -0.01750 0.00813 0.01156 0.00587 1.10437 0.88464 0.22162 0.21533 0.20587 0.75303 0.50833 0.50067 0.48639 0.45968 0.27669 0.23057 0.24859 0.50572 0.11612 0.04467 0.02659 0.01206 0.01011 0.01132 0.01305 0.01132 0.27086 0.48758 -0.00050 -0.06498 0.00547 0.00843 0.01098 0.27004 0.48606 0.01717 -0.01574 0.01296 0.00514 0.00739 1.13311 0.85434 0.16224 0.17219 0.07574 0.68199 0.41661 0.42046 0.22445 0.25904 0.01091 0.06637 0.15507 0.03352 0.04176 0.08960 0.08995 0.01560 0.03010 0.02475 0.05819 0.05306 1.09541 0.89599 0.26289 0.25670 0.26546 0.85803 0.61307 0.60526 0.61744 0.67244 0.40310 0.37920 0.40227 -0.53049 -0.06939 0.00105 -0.00350 0.00546 0.00921 0.00813 0.00716 0.00834 1.10440 0.88478 0.18360 0.23176 0.22039 0.74263 0.45650 0.54601 0.52411 0.53493 0.17677 0.34195 0.30265 0.09145 -0.00518 0.03192 -0.01297 0.00468 0.01622 0.01240 0.01088 0.01108 0.27054 0.46560 -0.00752 0.00054 0.00740 0.00660 0.00779 0.27001 0.46740 0.00191 -0.00653 0.00549 0.01030 0.00605 0.26939 0.47081 -0.01689 0.00040 0.00337 0.00893 0.00947 1.10439 0.88479 0.23514 0.20024 0.20063 0.74181 0.55169 0.48730 0.48872 0.53880 0.35045 0.23392 0.23431 0.05172 0.03249 -0.01433 -0.02596 0.00606 0.01204 0.01899 0.01018 0.00791 0.26986 0.46615 0.00283 0.00959 0.00633 0.01059 0.00489 0.27073 0.46562 -0.00050 0.00182 0.00838 0.00457 0.00895 0.26960 0.47134 -0.01365 -0.00946 0.01166 0.00424 0.00590 0.77752 1.18742 0.89466 1.08795 0.98826 1.07113 -0.18659 -0.03024 -0.10062 -0.09477 1.54736 1.54076 1.54261 0.41866 0.43104 0.42774 0.33000 0.39598 0.37474 0.84687 1.06901 1.02579 0.24003 0.53333 0.54743 0.00282 0.00291 0.00040 0.00853 0.00323 0.77753 1.18741 0.89473 1.08802 0.99260 1.06749 -0.06002 -0.08587 -0.03491 -0.08579 1.54144 1.54620 1.54322 0.42972 0.42085 0.42663 0.38981 0.34152 0.36810 1.04067 0.88461 1.00828 0.47953 0.28545 0.49185 0.00250 0.00112 0.00467 0.00574 0.00559 0.25717 0.36715 0.08295 0.08201 0.01476 0.01098 0.01771 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 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H Cl Cl H 0.122985 -0.163160 -0.760053 -0.196075 0.437625 0.166554 0.188224 0.273861 0.196412 -0.109138 -0.102808 -0.495686 0.181362 0.184112 0.210200 -0.805644 0.202494 0.200869 0.211522 0.184624 -0.110027 0.043833 0.512310 -0.637848 0.201457 -0.846749 0.282153 0.216984 -0.069044 0.236788 -0.410954 0.249035 0.245372 0.254517 -0.351292 0.229762 0.240433 0.260362 0.116041 0.041322 0.167263 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 39 40 C C C C C C C O C C C C C C C C B N C C Cl Cl 0.122985 0.025064 -0.486191 0.000337 0.437625 0.166554 -0.109138 -0.102808 0.079989 -0.190759 0.184624 -0.110027 0.245290 0.512310 -0.355696 -0.629765 -0.069044 0.404051 0.337970 0.379265 0.116041 0.041322 1.00000 304.565 16.220 295.504 34.633 -59.029 217.685 288.176 13.232 274.213 21.440 -43.111 220.995 -16.2929 -8.8370 0.0016 0.0018 0.0028 16.2913 33.7554 38.8022 55.1810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8499 38.6706 53.8501 79.0509 94.0561 129.8254 146.6239 154.9511 158.1799 190.5072 215.8815 234.1920 245.7754 256.3691 262.2409 282.0957 291.3773 304.8689 306.1318 319.4816 339.9217 370.6781 383.0680 388.7866 418.2517 427.8103 452.3821 487.6990 525.3462 539.2677 551.2552 564.6530 589.0049 610.2658 625.2118 647.3353 681.9081 690.7818 767.6918 769.8684 781.3245 824.1001 828.0987 840.0198 858.0297 902.5418 906.0396 924.8391 950.2003 960.1423 973.3908 980.1159 1020.1408 1024.9379 1026.2935 1028.2226 1032.9911 1095.0566 1108.9335 1122.2364 1154.7482 1171.3033 1173.5069 1192.5694 1195.0578 1201.9482 1225.4374 1238.7472 1263.6511 1276.1570 1287.8437 1288.5606 1314.7950 1317.9285 1337.0562 1348.0633 1408.9582 1430.5589 1432.4649 1460.5426 1468.7638 1469.7771 1481.4477 1483.1815 1490.0499 1496.2999 1501.9283 1506.2962 1514.8942 1516.8836 1523.7859 1525.8867 1532.3243 1544.2306 1647.0164 1662.7527 1679.4057 1703.8966 3048.2300 3061.6255 3085.6867 3096.2854 3133.4382 3134.8098 3140.6767 3146.5004 3187.9718 3198.7313 3200.2616 3205.6617 3211.9705 3215.6984 3224.5922 3226.4113 3233.3415 3235.7664 3344.7925 5.1888 7.0925 3.7703 5.0791 3.1329 10.5406 3.7795 3.2542 4.1242 3.1304 7.8852 3.4011 2.2416 1.6923 1.7786 1.3484 2.0195 2.3388 1.8327 2.2252 4.2689 2.4751 3.0922 3.3658 4.6061 4.7910 3.6150 5.7604 5.0522 4.3616 3.6087 3.6159 5.1934 4.8413 4.1294 4.8690 5.6159 5.8027 3.8387 2.1779 2.0610 2.1656 2.3162 4.6243 3.8542 6.4573 8.9422 2.7421 1.4411 1.6249 1.3796 3.0308 1.3815 1.4169 2.1017 2.3772 1.3302 1.1650 2.0483 2.3688 1.9442 2.4924 1.6728 1.9839 1.8306 1.3416 1.5157 2.8028 2.0953 2.7013 3.6552 1.9328 2.5767 2.8253 5.3937 5.1120 1.2261 1.3588 1.5133 1.1214 2.2539 1.1764 1.1430 1.0446 1.0559 1.1198 1.3182 1.1524 1.6726 1.1631 1.3920 1.1461 1.4755 2.3466 5.3436 7.6027 7.6305 7.4268 1.0342 1.0372 1.0317 1.0311 1.1037 1.1032 1.1020 1.1027 1.1089 1.1080 1.1083 1.1091 1.0879 1.0879 1.0918 1.0923 1.0975 1.0970 1.0772 0.0025 0.0062 0.0064 0.0187 0.0163 0.1047 0.0479 0.0460 0.0608 0.0669 0.2165 0.1099 0.0798 0.0655 0.0721 0.0632 0.1010 0.1281 0.1012 0.1338 0.2906 0.2004 0.2673 0.2997 0.4747 0.5166 0.4359 0.8072 0.8215 0.7473 0.6461 0.6793 1.0615 1.0623 0.9510 1.2021 1.5386 1.6314 1.3329 0.7605 0.7413 0.8665 0.9358 1.9225 1.6718 3.0991 4.3250 1.3819 0.7666 0.8826 0.7702 1.7154 0.8471 0.8770 1.3043 1.4808 0.8363 0.8231 1.4840 1.7577 1.5275 2.0146 1.3573 1.6624 1.5404 1.1420 1.3411 2.5340 1.9713 2.5920 3.5718 1.8908 2.6244 2.8914 5.6811 5.4734 1.4341 1.6384 1.8295 1.4094 2.8648 1.4972 1.4779 1.3539 1.3813 1.4772 1.7520 1.5405 2.2616 1.5768 1.9044 1.5723 2.0413 3.2970 8.5405 12.3844 12.6799 12.7039 5.6617 5.7281 5.7879 5.8241 6.3850 6.3873 6.4042 6.4320 6.6399 6.6795 6.6876 6.7152 6.6125 6.6279 6.6889 6.6991 6.7599 6.7675 7.1003 1.2760 0.8688 0.1873 0.3713 5.9368 4.4400 0.0804 0.9040 8.3405 0.0907 2.6538 0.4076 0.7174 0.1334 1.2628 0.6812 1.1784 0.3600 0.4858 0.1081 0.3306 0.7213 1.4246 1.4126 3.0993 1.8383 3.8745 19.5915 5.3283 17.3088 0.7195 0.0901 4.9675 8.9879 8.1900 3.1698 14.4076 16.1306 39.1222 13.0822 70.8896 14.3207 13.2083 22.5668 9.7198 175.5526 267.4586 27.8723 2.6629 4.3600 1.7824 104.1904 1.5067 6.4417 26.5467 50.0562 2.4052 0.4761 29.0417 15.5833 17.5592 12.7500 20.1082 14.0238 17.7380 4.3318 44.9009 217.8562 69.2173 193.6684 104.0409 34.3545 3.6134 108.4190 55.6835 18.2453 11.4380 106.0448 222.5874 4.3523 203.1541 9.3677 3.4089 0.3750 1.7232 35.2873 0.4101 51.3401 12.6789 9.7815 58.4894 45.8161 44.6260 68.6925 34.3852 72.4838 73.0309 1.7241 19.9790 15.0651 4.2268 3.8861 21.6463 21.0991 23.0203 16.1231 2.1988 5.2604 1.3124 3.9213 0.5725 1.3164 1.2211 1.9623 9.2408 2.2936 500.7473 -0.01 0.00 -0.02 -0.00 -0.03 -0.09 0.00 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