Gaussian 16 GINC-NODE0203 RRABBAN Checking optimization ES64L-G16RevC.02 1-Jul-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 105 C1[X(H6Mo7S24)] C1[X(H6Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.1400000000008 0 5 AuxInfo=1/0/N:1;14;17;20;23;26;29;15,16;18,19;21,22;24,25;27,28;30,31;3;5;7;9;11;13;2;4;6;8;10;12/E:;;;;;;;6*(1,2);;;;;;;;;;;;/CRV:;;;;;;;6*1-1,2-1;6*1.1;;;;;;/rA:37nMoS3S3S3S3S3S3S3S3S3S3S3S3MoSSMoSSMoSSMoSSMoSSMoSSHHHHHH/rB:s1;;s1;;s1;;s1;;s1;;s1;;s1s6s7s10s11;s14;s14s15;s1s6s7s8s9s14;s17;s17s18;s1s4s5s8s9s17;s20;s20s21;s1s4s5s12s13s20;s23;s23s24;s1s2s3s12s13s23;s26;s26s27;s1s2s3s10s11s14s26;s29;s29s30;s5;s13;s9;s7;s11;s3;/rC:-.004,.0001,.0079;-1.0235,1.5501,1.7629;-1.8033,3.0552,-1.7347;-.9847,-1.5744,1.7635;-1.7288,-3.0967,-1.7336;1.8117,.0211,1.7703;3.7473,.0459,-1.6435;1.0088,-1.5421,-1.7292;1.7923,-3.0264,1.7681;.9714,1.5668,-1.7292;1.7165,3.0671,1.7698;-1.8206,-.0218,-1.7423;-3.7426,-.0444,1.6643;2.5145,1.4351,.0279;4.7214,2.2637,.7268;3.8972,3.33,-.787;2.5494,-1.3743,.0271;4.776,-2.151,.7249;3.9772,-3.2341,-.7903;.0267,-2.781,.0145;-.536,-5.0849,.6826;.8734,-4.9803,-.7762;-2.5161,-1.4482,.0004;-4.0236,-3.256,.7363;-4.7543,-2.1499,-.7912;-2.5513,1.388,-.0009;-4.1037,3.1586,.7319;-4.8055,2.0322,-.7944;-.0413,2.781,.0141;-.6596,5.0701,.6836;.7529,5.0005,-.774;-2.3127,-4.2,-1.1994;-4.9589,-.0608,1.0589;2.3942,-4.1117,1.209;4.9708,.0604,-1.0581;2.2944,4.1674,1.2147;-2.4162,4.1418,-1.1988;/R:/0/N:14,17,29,20,26,23,1,7,11,9,3,5,13,15,16,18,19,30,31,21,22,27,28,24,25,6,10,8,2,4,12/E:(1,2,3,4,5,6)(8,9,10,11,12,13)(14,15,16,17,18,19,20,21,22,23,24,25)(26,27,28,29,30,31)/CRV:1.9,2.9,3.9,4.9,5.9,6.9,7.12,8.3,9.3,10.3,11.3,12.3,13.3,26.3,27.3,28.3,29.3,30.3,31.3 g16 Output=run_tmp.log NProcShared=24 mem=111gb chk=run.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 37 20 23 20 23 32 14 17 14 17 35 17 20 17 20 34 14 29 14 29 36 23 26 23 26 33 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 31 31 2.5538 2.554 2.5305 2.5341 2.5344 2.5226 2.8988 2.8999 2.7812 2.8997 2.9009 2.7812 2.3391 2.3533 2.519 2.4976 1.3577 2.3533 2.3387 2.4975 2.5187 1.3577 2.3515 2.3516 2.4986 2.4986 1.3564 2.3423 2.3536 2.5167 2.5005 1.3611 2.3423 2.3535 2.5168 2.5009 1.3611 2.357 2.3567 2.4987 2.4987 1.3587 2.4586 2.4832 2.8097 2.8886 2.0268 2.4593 2.483 2.8884 2.0266 2.4639 2.4857 2.8709 2.0311 2.4662 2.4757 2.8364 2.0225 2.4662 2.4751 2.8707 2.0226 2.4638 2.4855 2.0309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 26 29 20 23 14 17 17 20 14 29 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 7 7 9 9 11 11 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 29 37 37 32 32 35 35 34 34 36 36 33 33 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 26 12 24 25 26 13 20 24 25 20 24 25 24 25 26 26 26 3 13 27 28 3 12 13 23 27 28 12 23 27 28 13 27 28 29 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 75.433 78.626 104.4451 101.2192 92.3861 129.3921 127.5668 87.6547 78.5736 104.4476 101.2476 129.3514 92.3719 87.6976 127.5697 101.2862 101.3085 89.9268 128.871 128.9176 89.9876 75.6742 78.8683 87.6374 92.3209 129.7959 127.9826 78.87 87.6303 127.988 129.8201 92.2992 129.4005 129.3882 90.0535 90.0311 119.0395 121.7421 121.7438 119.0594 119.2171 119.1955 97.1254 97.4677 97.4452 97.2707 98.6497 98.6278 96.0975 95.8807 96.1602 96.0035 97.8161 97.8642 98.5571 92.883 161.5547 149.235 107.9858 113.1242 77.4267 105.0875 150.2794 91.1029 81.6335 86.2546 85.9887 133.8201 105.8943 141.783 94.4616 93.6786 82.4923 84.7713 130.73 109.0203 129.6823 139.1146 97.791 118.4807 98.5299 92.9124 161.5846 149.2183 107.984 113.0783 77.4293 105.1356 150.3248 91.0445 81.6468 86.282 85.9829 133.8387 105.8902 93.6514 141.7816 94.4579 130.7291 82.4597 84.781 109.0837 139.1266 118.4335 129.6572 97.817 96.7173 96.1772 158.9253 152.5867 106.4329 117.3914 80.362 97.0328 100.3546 146.7672 80.868 132.7305 84.8976 84.5458 106.0576 142.0313 95.0442 96.9819 83.0685 84.0155 132.4062 130.8174 97.7461 123.195 103.4825 135.3047 93.3203 98.2173 153.4959 157.7686 106.2034 113.382 81.3566 97.8008 144.8598 93.5791 78.162 85.2228 82.9315 131.1499 107.2888 91.3314 147.6302 101.6491 133.8128 85.0125 85.8909 101.516 132.126 118.3731 136.5096 105.7859 93.3247 98.1857 153.5548 157.7038 106.2114 113.3351 81.295 93.4886 97.8949 144.9438 78.1851 131.1798 85.1942 82.9633 107.2978 147.5884 101.6059 91.3192 85.0354 85.9077 133.7545 136.5197 105.7662 118.3175 101.5619 132.1971 96.7582 96.1133 158.9015 152.6072 106.4571 117.3977 80.299 97.0087 100.3281 146.7249 80.8844 132.7431 84.9092 84.572 106.055 97.0084 142.0558 95.0685 132.3565 83.0689 84.0216 123.2001 130.8139 97.7487 103.4656 135.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 2 4 6 14 17 20 7 7 5 5 3 3 2 4 6 14 17 20 7 7 5 5 3 3 1 1 1 1 1 1 14 17 20 23 26 29 1 1 1 1 1 1 14 17 20 23 26 29 8 10 12 23 26 29 11 9 9 13 13 11 8 10 12 23 26 29 11 9 9 13 13 11 4 2 2 8 10 12 1 1 1 1 1 1 4 2 2 8 10 12 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.8806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8781 179.8452 179.9583 179.9295 180.0846 191.4402 191.4423 192.8945 191.5376 191.5105 192.8715 180.0723 179.8966 180.1511 179.6209 180.3513 179.7156 178.8081 181.1983 179.993 178.7261 181.2213 180.038 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 37 37 37 37 37 37 37 37 37 37 37 37 1 32 32 32 32 32 32 32 32 32 32 32 32 1 35 35 35 35 35 35 35 35 35 35 35 35 1 34 34 34 34 34 34 34 34 34 34 34 34 1 36 36 36 36 36 36 36 36 36 36 36 36 1 33 33 33 33 33 33 33 33 33 33 33 33 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 8 9 9 9 9 9 17 17 17 17 17 21 21 21 21 21 22 22 22 22 22 4 4 4 4 4 5 5 5 5 5 20 20 20 20 20 24 24 24 24 24 25 25 25 25 25 12 12 12 12 12 13 13 13 13 13 23 23 23 23 23 27 27 27 27 27 28 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 20 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 23 27 28 1 2 10 14 30 31 23 1 4 8 17 21 22 1 4 12 24 25 26 17 1 6 10 15 16 29 1 6 8 18 19 20 20 1 6 8 14 18 19 1 4 8 21 22 23 29 1 6 10 15 16 17 1 2 10 26 30 31 26 1 4 12 20 24 25 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 179.1688 0.3606 75.1429 -84.258 106.1088 -72.6993 2.083 -157.3179 -0.6947 -179.5028 -104.7205 95.8786 -74.1986 106.9933 -178.2244 22.3747 43.0239 -135.7842 -61.0019 139.5971 -137.3925 43.7994 118.5817 -40.8192 -106.0848 72.7169 -2.0272 157.4057 -179.1244 -0.3226 -75.0667 84.3662 0.7178 179.5195 104.7754 -95.7917 74.2212 -106.9771 178.2789 -22.2882 137.4424 -43.7559 -118.4999 40.933 -42.975 135.8268 61.0827 -139.4844 105.1537 -74.8393 11.9093 -163.7453 -179.3113 0.6958 87.4444 -88.2103 -74.9636 105.0435 -168.2079 16.1374 0.9021 -179.0909 -92.3423 92.0031 -135.6939 44.3132 131.0617 -44.5929 44.7118 -135.2812 -48.5326 135.8128 179.8765 1.1504 -94.1716 100.4709 -106.7739 74.5 -20.822 173.8205 -0.2599 -178.986 85.692 -79.6655 72.9642 -105.7619 158.9161 -6.4414 -43.9414 137.3325 42.0106 -123.347 136.4766 -42.2496 -137.5715 57.0709 -179.9039 -1.1251 94.2045 -100.3768 106.7919 -74.4294 20.9002 -173.6811 -72.9566 105.8222 -158.8483 6.5705 0.2539 179.0327 -85.6377 79.781 43.932 -137.2893 -41.9597 123.459 -136.4851 42.2936 137.6232 -56.958 -105.1959 74.7662 -11.8189 163.5637 179.2882 -0.7498 -87.3349 88.0477 74.9212 -105.1168 168.2981 -16.3192 -0.9253 179.0367 92.4517 -92.1657 135.6483 -44.3897 -130.9748 44.4079 -44.7583 135.2037 48.6187 -135.9987 -72.0559 -141.095 -84.4077 164.454 165.8043 12.4327 60.9853 143.5386 83.9724 -160.0155 -159.5246 -15.3139 -63.9811 -76.576 -143.6904 -84.1291 159.8686 159.3685 15.1826 63.8525 141.0393 84.3222 -164.4948 -12.4286 -60.9694 -165.7839 -76.6544 -141.9281 -84.4993 163.8098 20.1559 68.696 165.6487 141.9336 84.532 -163.8216 -20.1825 -68.7117 -165.6958 72.2517 139.8608 -165.4633 83.7989 -166.7813 -58.0437 -9.3625 -143.0322 159.9578 -84.1474 58.1693 9.397 160.1186 -72.2491 -140.0163 165.28 -83.9351 57.9191 9.2271 166.6009 143.078 -159.9151 84.1984 -160.0671 -58.1437 -9.3732 76.5802 141.1164 -164.0619 84.0312 -166.5583 -65.3726 -16.9015 -141.0173 164.1996 -83.9599 65.4116 16.9326 166.6771 -0.0361 -114.6803 148.7365 101.0777 -48.4656 114.6408 -0.0034 -96.5866 -144.2454 66.2112 -148.7875 96.5683 -0.015 -47.6737 162.7829 -101.1845 144.1713 47.5881 -0.0707 -149.6141 48.3854 -66.2588 -162.8421 149.4992 -0.0442 0.7115 -119.4389 -47.9962 110.8835 150.8039 117.2318 -2.9185 68.5242 -132.5961 -92.6757 -110.0364 129.8132 -158.7441 0.1356 40.056 -150.8515 88.9981 160.4408 -40.6795 -0.7591 48.6972 -71.4531 -0.0104 158.8693 -161.2103 -0.6946 119.4379 -110.9285 -150.8449 48.0169 -117.1583 2.9742 132.6078 92.6914 -68.4468 -48.6562 71.4762 -158.8901 161.1935 0.0553 110.0573 -129.8103 -0.1767 -40.093 158.7687 150.9049 -88.9626 40.671 0.7546 -160.3836 -0.6438 -116.3815 149.4601 106.4141 -48.4538 118.6478 2.9102 -91.2483 -134.2942 70.8379 47.8012 -67.9364 -162.0949 154.8592 -0.0087 -148.4345 95.8278 1.6694 -41.3766 163.7556 -105.1047 139.1576 44.9992 1.9532 -152.9146 -0.0105 115.1372 -105.3342 -150.3972 48.7029 -115.2227 -0.0749 139.4537 94.3906 -66.5093 -48.7591 66.3887 -154.0827 160.8542 -0.0457 105.2694 -139.5829 -0.0543 -45.1173 153.9827 150.3483 -94.504 45.0246 -0.0384 -160.9384 0.6786 -118.6064 -47.7798 148.5053 105.2101 116.3879 -2.897 67.9295 -95.7853 -139.0805 48.5153 -70.7696 0.0569 -163.658 153.0469 -149.3924 91.3226 162.1492 -1.5657 -44.8609 -106.3296 134.3855 -154.788 41.4972 -1.798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 21 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00332 0.00742 0.01144 0.01215 0.01253 0.01271 0.01298 0.01337 0.01342 0.01378 0.01418 0.01441 0.01500 0.01564 0.01871 0.02089 0.02120 0.02140 0.02372 0.02537 0.02903 0.02971 0.03122 0.03151 0.03265 0.03356 0.03487 0.03530 0.03883 0.04062 0.04797 0.04899 0.05125 0.05471 0.05504 0.05700 0.05996 0.06135 0.06228 0.06379 0.06882 0.07090 0.07218 0.07571 0.07647 0.07798 0.07985 0.08148 0.08391 0.08730 0.08774 0.08941 0.09111 0.09233 0.09348 0.09393 0.09633 0.09745 0.09805 0.09860 0.09975 0.10097 0.10198 0.10333 0.10347 0.10387 0.10435 0.10478 0.10517 0.10553 0.10601 0.10617 0.10769 0.10948 0.11154 0.11184 0.11329 0.11508 0.11547 0.11719 0.12073 0.12302 0.12488 0.12647 0.12675 0.13006 0.13032 0.13694 0.14226 0.14556 0.14774 0.14952 0.24359 0.24800 0.24808 0.24877 0.24920 0.25054 0.25059 0.25150 0.25168 0.25226 0.25431 0.25712 -5.28075757e-07 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 4.84673 4.84947 4.78880 4.77677 4.77948 4.72992 5.47607 5.48509 5.25795 5.48180 5.49074 5.25735 4.42414 4.44225 4.75163 4.73466 2.56332 4.44218 4.42362 4.73545 4.75052 2.56318 4.44347 4.44315 4.72114 4.72118 2.56215 4.42910 4.45100 4.75656 4.72539 2.57221 4.42881 4.45056 4.75712 4.72767 2.57233 4.44882 4.44799 4.72533 4.72622 2.57044 4.63305 4.69978 5.30101 5.48741 3.83140 4.63525 4.69893 5.47958 3.83098 4.66190 4.69482 5.44195 3.83425 4.67224 4.67865 5.30598 3.82523 4.67075 4.68040 5.43641 3.82475 4.65958 4.69520 3.83447 1.31803 1.37492 1.82125 1.76517 1.61467 2.25972 2.22476 1.52226 1.37223 1.82119 1.76721 2.25819 1.61263 1.52421 2.22506 1.76730 1.76932 1.57046 2.24921 2.25115 1.57480 1.32271 1.37580 1.52922 1.61703 2.26471 2.23692 1.37442 1.53069 2.23717 2.26464 1.61565 2.25778 2.25830 1.57061 1.56729 2.07931 2.13238 2.13173 2.08213 2.07144 2.06927 1.71016 1.70949 1.70949 1.70862 1.72482 1.72364 1.66972 1.67668 1.67113 1.67888 1.69446 1.69419 1.72183 1.61584 2.82604 2.59555 1.88676 1.97406 1.34881 1.83845 2.62575 1.58962 1.42762 1.50801 1.50369 2.33490 1.84169 2.47067 1.64291 1.63713 1.44101 1.47950 2.28005 1.90903 2.25816 2.43374 1.69955 2.06774 1.71964 1.61780 2.82802 2.59427 1.88685 1.97072 1.34901 1.84177 2.62866 1.58711 1.42590 1.50903 1.50389 2.33439 1.84348 1.63287 2.47068 1.64325 2.28034 1.44017 1.47963 1.91267 2.43510 2.06477 2.25781 1.69984 1.68798 1.67538 2.80165 2.63603 1.84850 2.05108 1.40067 1.69580 1.77221 2.57886 1.42271 2.32536 1.48172 1.48607 1.84644 2.45736 1.63648 1.69209 1.44761 1.46619 2.30781 2.26541 1.68434 2.14686 1.83184 2.37971 1.63372 1.70569 2.79044 2.64856 1.84932 1.97506 1.39814 1.80506 2.61066 1.64465 1.36605 1.49439 1.48747 2.29772 1.89387 1.58323 2.49213 1.68680 2.30993 1.45940 1.48266 1.86840 2.39048 2.07186 2.30634 1.72914 1.63455 1.70338 2.79306 2.64630 1.85073 1.97175 1.39573 1.63979 1.80929 2.61353 1.36602 2.29794 1.49519 1.48912 1.89384 2.49158 1.68641 1.58110 1.45963 1.48285 2.30829 2.30607 1.72894 2.06842 1.87199 2.39368 1.69149 1.67101 2.80128 2.63566 1.85059 2.05127 1.39776 1.69337 1.77182 2.57762 1.42483 2.32632 1.48236 1.48736 1.84419 1.69475 2.45793 1.63637 2.30581 1.44764 1.46587 2.14671 2.26480 1.68403 1.83172 2.38145 3.13923 3.13929 3.14008 3.14625 3.14633 3.13790 3.33767 3.33743 3.36336 3.33941 3.33793 3.36250 3.14055 3.14192 3.14349 3.13628 3.14606 3.13054 3.12320 3.15989 3.13203 3.14759 3.13496 3.15156 3.12988 0.00668 1.29434 -1.46239 1.85105 -1.27216 0.01550 -2.74123 -0.01055 -3.13376 -1.84610 1.68036 -1.29239 1.86759 -3.12794 0.39852 0.75298 -2.37023 -1.08257 2.44389 -2.39980 0.76018 2.04784 -0.70889 -1.85250 1.27079 -0.01862 2.74347 -3.12931 -0.00601 -1.29543 1.46667 0.01073 3.13402 1.84461 -1.67648 1.29187 -1.86802 3.12575 -0.39534 2.40076 -0.75913 -2.04854 0.71355 -0.75192 2.37138 1.08196 -2.43913 1.81976 -1.31227 0.18470 -2.85589 -3.14065 0.01051 1.50748 -1.53312 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2.85766 0.35627 1.20412 2.88899 2.48017 1.47743 -2.85997 -0.35839 -1.20598 -2.89143 1.26148 2.44624 -2.88104 1.47231 -2.90902 -0.99886 -0.14843 -2.48672 2.79512 -1.46323 0.99655 0.14647 2.80850 -1.26079 -2.44983 2.87550 -1.47415 0.99699 0.14634 2.90299 2.48725 -2.79468 1.46401 -2.80767 -0.99604 -0.14570 1.34832 2.47781 -2.84716 1.49409 -2.88949 -1.01685 -0.16979 -2.47613 2.85098 -1.49447 1.01597 0.16907 2.89344 -0.00091 -1.99312 2.59561 1.75551 -0.84300 1.99280 0.00060 -1.69386 -2.53397 1.15071 -2.59820 1.69278 -0.00168 -0.84178 2.84290 -1.76152 2.52946 0.83500 -0.00510 -2.60361 0.84138 -1.15083 -2.84528 2.59780 -0.00071 0.01495 -2.07748 -0.83623 1.95854 2.64302 2.05082 -0.04160 1.19965 -2.28877 -1.60429 -1.92163 2.26913 -2.77281 0.02196 0.70644 -2.63114 1.55961 2.80086 -0.68755 -0.00307 0.85348 -1.23894 0.00231 2.79708 -2.80163 -0.01503 2.07635 -1.96175 -2.64573 0.83679 -2.04806 0.04331 2.28840 1.60442 -1.19625 -0.85327 1.23810 -2.80000 2.79921 -0.00146 1.92365 -2.26816 -0.02307 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-0.00007 -0.00002 -0.00008 0.00011 -0.00015 0.00028 0.00028 -0.00005 0.00006 0.00004 0.00022 0.00025 -0.00007 0.00017 -0.00020 -0.00026 -0.00024 -0.00026 -0.00028 -0.00020 0.00022 0.00011 0.00012 0.00022 -0.00043 -0.00043 0.00005 -0.00029 -0.00027 -0.00031 -0.00041 0.00023 0.00022 0.00043 0.00053 0.00038 -0.00001 0.00002 0.00069 -0.00006 0.00011 -0.00011 -0.00050 0.00004 -0.00015 0.00002 -0.00020 -0.00060 -0.00005 -0.00016 0.00001 -0.00021 -0.00061 -0.00006 -0.00008 0.00009 -0.00013 -0.00052 0.00002 -0.00012 0.00005 -0.00017 -0.00057 -0.00003 0.00003 -0.00009 0.00005 -0.00055 -0.00039 0.00019 0.00006 0.00021 -0.00040 -0.00023 0.00008 -0.00005 0.00010 -0.00051 -0.00034 0.00011 -0.00002 0.00013 -0.00048 -0.00031 0.00009 -0.00004 0.00011 -0.00050 -0.00033 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00006 -0.00000 -0.00002 -0.00001 -0.00005 -0.00008 -0.00003 -0.00005 -0.00003 -0.00007 0.00023 0.00028 0.00027 0.00028 0.00024 0.00015 0.00021 0.00019 0.00020 0.00016 -0.00001 0.00021 -0.00035 -0.00087 0.00014 0.00012 0.00034 -0.00022 -0.00074 0.00027 -0.00006 0.00016 -0.00040 -0.00092 0.00009 -0.00003 0.00019 -0.00038 -0.00090 0.00012 -0.00024 -0.00002 -0.00058 -0.00110 -0.00009 0.00003 -0.00019 -0.00059 -0.00054 0.00003 0.00010 -0.00012 -0.00052 -0.00047 0.00010 -0.00001 -0.00023 -0.00063 -0.00058 -0.00001 0.00076 0.00054 0.00013 0.00019 0.00076 0.00064 0.00042 0.00001 0.00007 0.00064 0.00004 0.00003 0.00005 0.00040 0.00090 -0.00032 -0.00034 -0.00032 0.00004 0.00054 -0.00010 -0.00011 -0.00009 0.00026 0.00076 0.00031 0.00030 0.00032 0.00068 0.00117 0.00080 0.00079 0.00081 0.00116 0.00166 4.84616 4.84913 4.78897 4.77693 4.77978 4.72970 5.47637 5.48595 5.25788 5.48162 5.49088 5.25704 4.42430 4.44239 4.75174 4.73455 2.56333 4.44235 4.42376 4.73539 4.75046 2.56317 4.44354 4.44318 4.72100 4.72105 2.56216 4.42905 4.45092 4.75663 4.72529 2.57219 4.42875 4.45051 4.75723 4.72772 2.57232 4.44886 4.44798 4.72509 4.72601 2.57040 4.63298 4.69987 5.30071 5.48777 3.83146 4.63531 4.69901 5.47949 3.83104 4.66224 4.69470 5.44220 3.83425 4.67220 4.67876 5.30657 3.82520 4.67065 4.68060 5.43640 3.82467 4.65973 4.69510 3.83449 1.31822 1.37512 1.82136 1.76522 1.61481 2.25981 2.22501 1.52241 1.37227 1.82125 1.76733 2.25820 1.61262 1.52444 2.22535 1.76707 1.76921 1.57035 2.24933 2.25140 1.57496 1.32236 1.37578 1.52888 1.61708 2.26469 2.23658 1.37437 1.53042 2.23680 2.26463 1.61569 2.25765 2.25815 1.57065 1.56721 2.07902 2.13246 2.13170 2.08203 2.07165 2.06941 1.71058 1.70945 1.70952 1.70907 1.72487 1.72358 1.66959 1.67665 1.67121 1.67904 1.69427 1.69404 1.72217 1.61558 2.82601 2.59545 1.88679 1.97408 1.34875 1.83843 2.62571 1.58966 1.42782 1.50797 1.50371 2.33504 1.84160 2.47068 1.64288 1.63717 1.44095 1.47946 2.28004 1.90911 2.25802 2.43383 1.69941 2.06779 1.71984 1.61769 2.82825 2.59396 1.88688 1.97054 1.34900 1.84208 2.62892 1.58703 1.42601 1.50903 1.50389 2.33450 1.84348 1.63267 2.47055 1.64309 2.28039 1.44006 1.47960 1.91307 2.43528 2.06468 2.25756 1.69960 1.68790 1.67552 2.80139 2.63632 1.84846 2.05104 1.40074 1.69591 1.77208 2.57873 1.42269 2.32534 1.48163 1.48601 1.84649 2.45751 1.63668 1.69210 1.44765 1.46618 2.30787 2.26553 1.68444 2.14700 1.83159 2.37952 1.63367 1.70581 2.79096 2.64805 1.84929 1.97497 1.39856 1.80562 2.61128 1.64470 1.36597 1.49445 1.48726 2.29756 1.89364 1.58315 2.49169 1.68629 2.31034 1.45939 1.48266 1.86883 2.39043 2.07183 2.30610 1.72889 1.63450 1.70341 2.79349 2.64589 1.85074 1.97151 1.39605 1.63963 1.80988 2.61415 1.36593 2.29777 1.49525 1.48894 1.89361 2.49126 1.68605 1.58091 1.45968 1.48290 2.30863 2.30596 1.72886 2.06823 1.87242 2.39365 1.69159 1.67088 2.80064 2.63630 1.85068 2.05129 1.39765 1.69336 1.77130 2.57709 1.42490 2.32633 1.48230 1.48732 1.84411 1.69491 2.45842 1.63689 2.30573 1.44776 1.46587 2.14683 2.26511 1.68439 1.83117 2.38118 3.13946 3.13958 3.14033 3.14596 3.14612 3.13786 3.33775 3.33753 3.36341 3.33948 3.33792 3.36248 3.14062 3.14180 3.14338 3.13628 3.14597 3.13091 3.12313 3.15993 3.13201 3.14718 3.13535 3.15160 3.12983 0.00670 1.29336 -1.46187 1.85064 -1.27249 0.01417 -2.74106 -0.01074 -3.13387 -1.84721 1.68075 -1.29229 1.86777 -3.12876 0.39920 0.75266 -2.37047 -1.08381 2.44415 -2.39970 0.76035 2.04701 -0.70822 -1.85224 1.27102 -0.01748 2.74350 -3.12925 -0.00600 -1.29449 1.46649 0.01093 3.13419 1.84570 -1.67651 1.29181 -1.86812 3.12658 -0.39563 2.40070 -0.75923 -2.04772 0.71326 -0.75156 2.37170 1.08320 -2.43900 1.81980 -1.31220 0.18531 -2.85608 -3.14049 0.01069 1.50821 -1.53318 -1.31666 1.83452 -2.95115 0.29064 0.00318 -3.12882 -1.63131 1.61049 -2.37976 0.77141 2.26893 -0.77246 0.77222 -2.35978 -0.86227 2.37953 3.14004 -0.00714 -1.62273 1.62873 -1.86562 1.27039 -0.34520 2.90625 -0.00257 3.13344 1.51785 -1.51388 1.28272 -1.86446 2.80313 -0.22859 -0.76669 2.36932 0.75372 -2.27800 2.38549 -0.76168 -2.37727 0.87418 -3.14046 0.00737 1.61784 -1.62398 1.86783 -1.26753 0.34295 -2.89887 -1.28156 1.86628 -2.80644 0.23493 0.00253 -3.13282 -1.52235 1.51901 0.76621 -2.36914 -0.75866 2.28270 -2.38611 0.76172 2.37220 -0.86962 -1.82029 1.31129 -0.17355 2.84616 3.14004 -0.01156 -1.49640 1.52331 1.31528 -1.83633 2.96202 -0.30146 -0.00363 3.12795 1.64311 -1.62037 2.37893 -0.77267 -2.25751 0.76220 -0.77295 2.35864 0.87379 -2.38968 -1.25464 -2.45957 -1.46483 2.88484 2.88837 0.33326 1.17874 2.51319 1.46728 -2.78521 -2.78337 -0.28708 -1.13504 -1.33097 -2.51066 -1.46504 2.78820 2.78500 0.29004 1.13783 2.46166 1.46476 -2.88112 -0.32869 -1.17441 -2.88260 -1.33938 -2.48033 -1.47546 2.85784 0.35649 1.20436 2.88907 2.48004 1.47733 -2.86023 -0.35882 -1.20640 -2.89153 1.26141 2.44623 -2.88112 1.47241 -2.90917 -0.99858 -0.14814 -2.48677 2.79519 -1.46319 0.99678 0.14672 2.80843 -1.26062 -2.45003 2.87525 -1.47438 0.99674 0.14606 2.90280 2.48746 -2.79457 1.46413 -2.80745 -0.99647 -0.14613 1.34837 2.47752 -2.84743 1.49378 -2.88990 -1.01662 -0.16957 -2.47570 2.85150 -1.49409 1.01596 0.16909 2.89412 -0.00097 -1.99300 2.59550 1.75500 -0.84296 1.99265 0.00062 -1.69406 -2.53456 1.15066 -2.59836 1.69279 -0.00188 -0.84239 2.84284 -1.76160 2.52955 0.83487 -0.00563 -2.60359 0.84126 -1.15078 -2.84546 2.59723 -0.00074 0.01498 -2.07757 -0.83617 1.95799 2.64264 2.05101 -0.04154 1.19986 -2.28916 -1.60452 -1.92155 2.26908 -2.77271 0.02146 0.70610 -2.63104 1.55959 2.80099 -0.68803 -0.00338 0.85357 -1.23898 0.00242 2.79658 -2.80196 -0.01506 2.07637 -1.96175 -2.64571 0.83676 -2.04812 0.04331 2.28838 1.60441 -1.19630 -0.85336 1.23807 -2.80004 2.79918 -0.00153 1.92388 -2.26788 -0.02281 -0.70677 2.77570 2.63357 -1.55819 0.68689 0.00292 -2.79779 -0.00906 -2.03629 2.55299 1.74484 -0.84100 2.06355 0.03632 -1.65758 -2.46573 1.23162 0.83412 -1.19310 -2.88701 2.58803 0.00219 -2.57823 1.67773 -0.01618 -0.82433 2.87302 -1.80556 2.45040 0.75649 -0.05166 -2.63749 0.00048 2.01798 -1.96268 -2.66344 0.85109 -2.02001 -0.00250 2.30002 1.59925 -1.16940 -0.85113 1.16637 -2.81429 2.76813 -0.00052 1.96275 -2.30293 -0.00041 -0.70117 2.81336 2.66369 -1.60199 0.70053 -0.00024 -2.76889 0.00973 -2.06106 -0.83413 2.58167 1.81027 2.03386 -0.03693 1.19000 -1.67739 -2.44879 0.84209 -1.22870 -0.00176 -2.86915 2.64263 -2.55230 1.66010 2.88703 0.01965 -0.75176 -1.74204 2.47036 -2.58589 0.82991 0.05850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001604 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.377250e-07 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 37 20 23 20 23 32 14 17 14 17 35 17 20 17 20 34 14 29 14 29 36 23 26 23 26 33 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 31 31 2.5648 2.5662 2.5341 2.5278 2.5292 2.503 2.8978 2.9026 2.7824 2.9008 2.9056 2.7821 2.3412 2.3507 2.5145 2.5055 1.3565 2.3507 2.3409 2.5059 2.5139 1.3564 2.3514 2.3512 2.4983 2.4983 1.3558 2.3438 2.3554 2.5171 2.5006 1.3612 2.3436 2.3551 2.5174 2.5018 1.3612 2.3542 2.3538 2.5005 2.501 1.3602 2.4517 2.487 2.8052 2.9038 2.0275 2.4529 2.4866 2.8997 2.0273 2.467 2.4844 2.8798 2.029 2.4724 2.4758 2.8078 2.0242 2.4717 2.4768 2.8768 2.024 2.4657 2.4846 2.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 26 29 20 23 14 17 17 20 14 29 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 7 7 9 9 11 11 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 29 37 37 32 32 35 35 34 34 36 36 33 33 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 26 12 24 25 26 13 20 24 25 20 24 25 24 25 26 26 26 3 13 27 28 3 12 13 23 27 28 12 23 27 28 13 27 28 29 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 75.5178 78.7769 104.3501 101.1365 92.5136 129.4724 127.4691 87.2193 78.6231 104.3467 101.2538 129.3849 92.3971 87.3308 127.4864 101.2591 101.3744 89.9807 128.8705 128.9812 90.2294 75.7854 78.8273 87.6181 92.6487 129.7586 128.1662 78.7485 87.702 128.1803 129.7542 92.5697 129.3612 129.391 89.9894 89.7991 119.1359 122.1762 122.1393 119.2973 118.6849 118.5604 97.9849 97.9466 97.9467 97.8968 98.8251 98.7575 95.6677 96.0666 95.749 96.1926 97.0856 97.0697 98.6534 92.581 161.92 148.7143 108.1035 113.1052 77.2809 105.3354 150.4444 91.0784 81.7966 86.4026 86.1548 133.7799 105.5212 141.5591 94.1318 93.8004 82.5639 84.7693 130.6374 109.3792 129.383 139.4431 97.3772 118.473 98.5279 92.6929 162.0337 148.6407 108.1083 112.914 77.2926 105.5258 150.6111 90.9346 81.6982 86.461 86.1668 133.7509 105.6235 93.5565 141.5598 94.1515 130.6539 82.5159 84.7765 109.5879 139.5211 118.3025 129.3629 97.3936 96.714 95.9922 160.5225 151.0333 105.9111 117.5181 80.2524 97.1625 101.5404 147.7579 81.5155 133.2333 84.8962 85.1458 105.7931 140.7963 93.7636 96.9498 82.9418 84.0063 132.2277 129.7986 96.5058 123.006 104.9566 136.3475 93.6052 97.7291 159.8807 151.7511 105.9583 113.1627 80.1077 103.4224 149.5796 94.2314 78.2687 85.6225 85.226 131.6494 108.5105 90.7125 142.7883 96.6465 132.3491 83.6176 84.9499 107.0514 136.9647 118.709 132.1435 99.0723 93.653 97.5962 160.0305 151.6219 106.0389 112.9732 79.9693 93.953 103.6649 149.7443 78.2671 131.6622 85.6681 85.3202 108.5091 142.7573 96.6243 90.5904 83.6305 84.9611 132.2552 132.1283 99.0609 118.5119 107.2572 137.1478 96.9154 95.7416 160.5015 151.0123 106.0311 117.5293 80.0858 97.023 101.5177 147.6865 81.6365 133.2883 84.9332 85.2194 105.664 97.1021 140.8288 93.7573 132.1132 82.9437 83.9881 122.9975 129.7635 96.4876 104.9498 136.4468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 2 4 6 14 17 20 7 7 5 5 3 3 2 4 6 14 17 20 7 7 5 5 3 1 1 1 1 1 1 14 17 20 23 26 29 1 1 1 1 1 1 14 17 20 23 26 8 10 12 23 26 29 11 9 9 13 13 11 8 10 12 23 26 29 11 9 9 13 13 4 2 2 8 10 12 1 1 1 1 1 1 4 2 2 8 10 12 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.8645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8679 179.9134 180.2668 180.2717 179.7884 191.2343 191.2208 192.7062 191.3342 191.2493 192.657 179.9402 180.0186 180.1087 179.6959 180.256 179.3669 178.9464 181.0483 179.4518 180.3438 179.6202 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 37 37 37 37 37 37 37 37 37 37 37 37 1 32 32 32 32 32 32 32 32 32 32 32 32 1 35 35 35 35 35 35 35 35 35 35 35 35 1 34 34 34 34 34 34 34 34 34 34 34 34 1 36 36 36 36 36 36 36 36 36 36 36 36 1 33 33 33 33 33 33 33 33 33 33 33 33 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 8 9 9 9 9 9 17 17 17 17 17 21 21 21 21 21 22 22 22 22 22 4 4 4 4 4 5 5 5 5 5 20 20 20 20 20 24 24 24 24 24 25 25 25 25 25 12 12 12 12 12 13 13 13 13 13 23 23 23 23 23 27 27 27 27 27 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 20 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 23 27 28 1 2 10 14 30 31 23 1 4 8 17 21 22 1 4 12 24 25 26 17 1 6 10 15 16 29 1 6 8 18 19 20 20 1 6 8 14 18 19 1 4 8 21 22 23 29 1 6 10 15 16 17 1 2 10 26 30 31 26 1 4 12 20 24 25 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 179.329 0.3826 74.16 -83.7889 106.0573 -72.8891 0.8882 -157.0607 -0.6046 -179.551 -105.7737 96.2774 -74.0485 107.0051 -179.2176 22.8335 43.1424 -135.804 -62.0266 140.0245 -137.4983 43.5553 117.3327 -40.6162 -106.1406 72.8111 -1.0669 157.1895 -179.2961 -0.3444 -74.2224 84.034 0.6146 179.5663 105.6883 -96.0553 74.0185 -107.0298 179.0922 -22.6514 137.5534 -43.4949 -117.3729 40.8835 -43.0819 135.8698 61.9918 -139.7518 104.2643 -75.1875 10.5827 -163.6306 -179.9461 0.6021 86.3723 -87.841 -75.4314 105.1168 -169.1129 16.6737 0.188 -179.2638 -93.4936 92.2931 -136.3621 44.186 129.9563 -44.2571 44.2561 -135.1958 -49.4255 136.3611 179.9186 -0.4251 -92.9673 93.2967 -106.9052 72.751 -19.7912 166.4728 -0.147 179.5092 86.967 -86.7689 73.5175 -106.8263 160.6316 -13.1044 -43.934 135.7222 43.1801 -130.5559 136.6968 -43.647 -136.1892 50.0748 -179.9426 0.4372 92.6893 -93.0279 107.021 -72.5992 19.6529 -166.0643 -73.4499 106.9298 -160.818 13.4647 0.1462 -179.474 -87.2219 87.0609 43.908 -135.7122 -43.4601 130.8227 -136.7299 43.6498 135.902 -49.8153 -104.2905 75.1382 -9.932 163.0909 179.9226 -0.6487 -85.7189 87.3041 75.3573 -105.214 169.7158 -17.2612 -0.2118 179.2169 94.1467 -92.8303 136.3172 -44.2541 -129.3243 43.6986 -44.2953 135.1334 50.0632 -136.9138 -71.8861 -140.9388 -83.9334 165.2689 165.4685 19.054 67.4978 143.9677 84.0366 -159.615 -159.5129 -16.5131 -65.0976 -76.2599 -143.825 -83.9089 159.7813 159.6065 16.6588 65.2344 141.0497 83.9273 -165.0673 -18.7963 -67.2527 -165.1547 -76.7275 -142.1221 -84.5527 163.7318 20.4129 68.9909 165.5272 142.1036 84.6507 -163.8641 -20.5341 -69.0973 -165.6666 72.2774 140.1594 -165.0714 84.357 -166.6746 -57.2305 -8.5043 -142.4785 160.1487 -83.8369 57.0982 8.3921 160.9154 -72.238 -140.365 164.7543 -84.4624 57.1236 8.3844 166.3293 142.5089 -160.1234 83.8814 -160.8676 -57.0688 -8.3481 77.2533 141.968 -163.1303 85.605 -165.5558 -58.2614 -9.7282 -141.8718 163.3489 -85.6267 58.2109 9.6868 165.7816 -0.0521 -114.1971 148.7176 100.5832 -48.3003 114.1792 0.0342 -97.0511 -145.1855 65.931 -148.8658 96.9893 -0.096 -48.2305 162.886 -100.9278 144.9273 47.842 -0.2925 -149.176 48.2075 -65.9374 -163.0227 148.8428 -0.0407 0.8564 -119.0309 -47.9124 112.2163 151.434 117.5035 -2.3838 68.7347 -131.1366 -91.9189 -110.1014 130.0113 -158.8703 1.2584 40.4762 -150.7535 89.3593 160.4777 -39.3936 -0.1759 48.901 -70.9863 0.1321 160.2608 -160.5214 -0.861 118.9658 -112.4 -151.5891 47.9443 -117.3454 2.4815 131.1157 91.9265 -68.54 -48.889 70.9379 -160.4279 160.383 -0.0836 110.217 -129.9561 -1.3219 -40.511 159.0224 150.8837 -89.2894 39.3448 0.1557 -160.3109 -0.519 -116.6831 146.2956 100.0217 -48.1937 118.2258 2.0617 -94.9597 -141.2335 70.5511 47.7951 -68.369 -165.3903 148.3358 0.1204 -147.72 96.1159 -0.9054 -47.1793 164.6053 -103.4373 140.3985 43.3772 -2.8966 -151.1121 0.0259 115.6328 -112.4193 -152.573 48.7621 -115.7438 -0.1368 131.811 91.6573 -67.0075 -48.7657 66.8413 -161.2108 158.6355 -0.0294 112.4138 -131.9792 -0.0314 -40.1851 161.1501 152.5815 -91.8115 40.1363 -0.0174 -158.6822 0.5553 -118.0915 -47.7945 147.8959 103.6693 116.5499 -2.0969 68.2001 -96.1095 -140.336 48.254 -70.3928 -0.0958 -164.4054 151.368 -146.2538 95.0994 165.3965 1.0868 -43.1397 -99.8573 141.4959 -148.207 47.4834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6.089660 7.228817 9.037115 9.626080 4.863301 6.034598 5.046988 2.466971 0.000000 5.099947 7.263097 8.513474 4.645113 3.376104 5.673892 5.809127 3.533860 3.335814 6.581755 8.453801 5.701815 7.191131 6.635439 8.308164 8.808824 4.026509 5.000916 3.501155 2.484394 2.029000 0.000000 2.900843 3.777713 4.857207 2.340877 2.513865 4.905428 6.655127 3.934740 4.921902 4.918881 6.419280 2.354217 2.500536 5.798616 8.163066 8.030765 5.079210 7.366833 6.786377 2.879754 4.248057 4.981790 0.000000 5.291207 5.787999 7.012430 3.778840 3.388756 6.918931 8.878715 5.948050 6.140627 7.376134 8.653394 4.574552 3.315286 8.163065 10.449924 10.467881 7.035727 9.060976 8.322654 4.310633 4.241656 5.640959 2.472441 0.000000 5.215161 5.732071 5.788773 4.648116 3.378357 7.367414 8.785138 5.868661 7.192980 6.752408 8.572723 3.608510 3.360431 8.067491 10.488656 10.114025 7.420371 9.703496 8.868864 4.984530 5.606116 6.487600 2.475834 2.024226 0.000000 2.905576 2.341156 2.514453 3.785950 4.856436 4.912015 6.659357 4.922040 6.432258 3.936768 4.918112 2.353773 2.501009 5.080077 7.365893 6.787143 5.808130 8.174964 8.038159 4.893360 6.836167 7.260488 2.807806 4.828348 4.025644 0.000000 5.296319 3.784722 3.390085 5.795675 7.009667 6.929000 8.885196 7.378659 8.666770 5.952047 6.144491 4.572967 3.315498 7.041293 9.066144 8.329059 8.173595 10.464022 10.475674 7.260712 8.975700 9.626251 4.827354 6.124758 5.105619 2.471653 0.000000 5.219194 4.651093 3.382400 5.738379 5.786080 7.373907 8.789712 6.754302 8.582967 5.872389 7.194071 3.608272 3.361737 7.423292 9.706002 8.874343 8.075523 10.498732 10.118411 6.697390 8.252093 8.817351 4.025978 5.106945 3.588247 2.476764 2.023971 0.000000 2.782067 2.350736 2.505475 4.797411 6.360135 3.770695 4.971172 4.777105 6.337905 2.355134 2.501776 3.735761 4.920105 2.903811 4.845346 4.058565 4.905909 6.946821 7.290481 5.564358 7.929768 7.835697 4.885838 7.254539 6.691839 2.876825 4.313239 4.985742 0.000000 5.172299 3.731025 3.356498 6.781323 8.600717 5.741664 7.064171 7.232811 8.542099 4.542099 3.289861 5.764183 6.084849 4.865328 6.036702 5.049062 7.233528 9.046264 9.629812 7.928373 10.205539 10.266003 6.829273 8.970710 8.249538 4.244511 4.246460 5.611016 2.465742 0.000000 5.099589 4.644502 3.378313 7.263689 8.509036 5.678126 5.812473 6.580712 8.459584 3.533661 3.336172 5.699236 7.188655 4.029352 5.003730 3.503884 6.640816 8.317013 8.813077 7.835587 10.267291 9.924707 7.255793 9.623386 8.817026 4.980939 5.646343 6.494014 2.484592 2.029112 0.000000 4.954393 6.601306 7.288564 4.172749 1.356377 6.624136 7.443075 4.313705 5.217377 6.670648 8.823773 4.247127 5.247592 7.538415 9.766090 9.787501 5.786764 7.644453 6.396671 3.009830 2.763723 3.363436 3.015992 2.814097 3.398493 5.701447 7.679563 6.439591 7.443765 9.627220 9.697558 0.000000 5.054827 4.267359 5.235671 4.270038 5.233517 6.774919 9.115282 6.753877 7.368072 6.754298 7.361389 4.243955 1.360216 7.674841 9.929764 9.642201 7.678074 9.935244 9.643880 5.757757 6.736642 7.858794 2.990315 3.177852 2.710433 2.990422 3.177228 2.711122 5.754581 6.734569 7.858800 5.400917 0.000000 4.903479 6.642411 8.819550 4.259673 5.185412 4.201700 5.212223 4.135753 1.361153 6.541312 7.218593 6.554509 7.344646 5.659990 6.801738 7.848566 2.977428 3.101849 2.685745 2.970691 3.115700 2.647295 5.727948 6.738914 7.821792 7.487624 9.804976 9.534777 7.405487 9.697616 9.435327 5.318305 8.369019 0.000000 5.092703 6.807191 7.474693 6.805478 7.468285 4.246709 1.355834 4.329537 5.262057 4.332271 5.263587 6.811528 9.113506 3.019807 2.855281 3.466691 3.018518 2.857366 3.467405 5.814256 7.720297 6.459853 7.722151 9.886451 9.956545 7.726562 9.893656 9.961481 5.819417 7.722962 6.462873 8.472236 10.147297 5.397219 0.000000 4.899520 4.257056 5.189870 6.636779 8.810700 4.201453 5.213890 6.536759 7.218506 4.136106 1.361221 6.550384 7.338760 2.979350 3.103014 2.687280 5.660790 6.807904 7.850488 7.399148 9.693793 9.431470 7.478350 9.795470 9.529241 5.727040 6.745488 7.827142 2.974309 3.117904 2.650361 9.853858 8.365653 8.259461 5.398806 0.000000 4.960047 4.177179 1.356452 6.610295 7.290219 6.633298 7.448428 6.674538 8.837073 4.315925 5.218445 4.248632 5.251598 5.790775 7.647379 6.399803 7.548977 9.778926 9.795260 7.451805 9.635223 9.702823 5.704266 7.685439 6.446182 3.018280 2.819799 3.407913 3.009496 2.763522 3.363600 8.340847 5.406824 9.863490 8.477430 5.321734 0.000000 H6Mo7S24(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;15,16;18,19;21,22;24,25;27,28;30,31;3;5;7;9;11;13;2;4;6;8;10;12/E:;;;;;;;6*(1,2);;;;;;;;;;;;/CRV:;;;;;;;6*1-1,2-1;6*1.1;;;;;;/rA:37nMoS3S3S3S3S3S3S3S3S3S3S3S3MoSSMoSSMoSSMoSSMoSSMoSSHHHHHH/rB:s1;;s1;;s1;;s1;;s1;;s1;;s1s6s7s10s11;s14;s14s15;s1s6s7s8s9s14;s17;s17s18;s1s4s5s8s9s17;s20;s20s21;s1s4s5s12s13s20;s23;s23s24;s1s2s3s12s13s23;s26;s26s27;s1s2s3s10s11s14s26;s29;s29s30;s5;s13;s9;s7;s11;s3;/rC:.0098,.0009,.0187;-1.0205,1.5499,1.7843;-1.8645,3.0403,-1.6976;-.9537,-1.5913,1.7857;-1.7348,-3.1083,-1.6962;1.8386,.035,1.7725;3.7521,.0764,-1.6565;1.0212,-1.5306,-1.7194;1.8357,-3.0081,1.7677;.9567,1.5747,-1.7201;1.706,3.075,1.7692;-1.8007,-.0341,-1.7093;-3.6773,-.074,1.7562;2.5177,1.4527,.0238;4.711,2.3134,.7015;3.8644,3.3716,-.8065;2.5778,-1.3518,.0236;4.8056,-2.1266,.6969;3.9989,-3.2131,-.8125;.0549,-2.7811,.027;-.438,-5.1133,.6625;.9549,-4.9429,-.803;-2.5004,-1.453,.034;-4.1973,-3.149,.6316;-4.7712,-1.8934,-.8488;-2.5614,1.3541,.0326;-4.3307,2.9743,.6275;-4.8499,1.694,-.8516;-.064,2.782,.0255;-.6491,5.0901,.6662;.7513,4.9798,-.7981;-2.3092,-4.215,-1.1623;-4.9089,-.1007,1.1795;2.4521,-4.0826,1.2036;4.9807,.1013,-1.0836;2.2814,4.1751,1.2109;-2.481,4.1241,-1.1636;/R:/0/N:14,17,29,20,26,23,1,7,11,9,3,5,13,15,16,18,19,30,31,21,22,27,28,24,25,6,10,8,2,4,12/E:(1,2,3,4,5,6)(8,9,10,11,12,13)(14,15,16,17,18,19,20,21,22,23,24,25)(26,27,28,29,30,31)/CRV:1.9,2.9,3.9,4.9,5.9,6.9,7.12,8.3,9.3,10.3,11.3,12.3,13.3,26.3,27.3,28.3,29.3,30.3,31.3 0.0490746 0.0470039 0.0276309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37. 1 6.1126 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 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 1 0.00000 -0.00271 -0.00303 -0.00271 -0.00296 -0.00036 -0.00393 -0.00201 -0.00057 -0.00204 -0.00056 -0.00171 -0.00194 0.00000 0.05226 0.06322 0.00000 0.05227 0.06319 0.00000 0.06262 0.06631 0.00000 0.06262 0.05824 0.00000 0.06246 0.05815 0.00000 0.06268 0.06646 -0.00094 -0.00009 -0.00085 0.00004 -0.00085 -0.00094 -0.00003 -0.23228 -0.26021 -0.23311 -0.25377 -0.03089 -0.33709 -0.17287 -0.04893 -0.17475 -0.04776 -0.14726 -0.16686 -0.00003 4.48734 5.42865 -0.00003 4.48839 5.42611 -0.00001 5.37737 5.69426 -0.00003 5.37719 5.00105 -0.00003 5.36342 4.99333 -0.00001 5.38246 5.70719 -1.05351 -0.09802 -0.95452 0.04702 -0.95433 -1.04705 -0.00001 -0.08288 -0.09285 -0.08318 -0.09055 -0.01102 -0.12028 -0.06169 -0.01746 -0.06236 -0.01704 -0.05255 -0.05954 -0.00001 1.60120 1.93708 -0.00001 1.60157 1.93617 -0.00000 1.91878 2.03185 -0.00001 1.91872 1.78450 -0.00001 1.91380 1.78174 -0.00000 1.92060 2.03647 -0.37592 -0.03498 -0.34060 0.01678 -0.34053 -0.37361 -0.00001 -0.07748 -0.08680 -0.07776 -0.08465 -0.01030 -0.11244 -0.05766 -0.01632 -0.05829 -0.01593 -0.04912 -0.05566 -0.00001 1.49682 1.81080 -0.00001 1.49716 1.80996 -0.00000 1.79370 1.89940 -0.00001 1.79364 1.66817 -0.00001 1.78905 1.66559 -0.00000 1.79540 1.90371 -0.35141 -0.03270 -0.31839 0.01568 -0.31833 -0.34926 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 0.009494 0.002088 0.005290 0.002217 0.006358 0.020347 0.008723 -0.004413 0.034839 -0.004069 0.035523 0.021878 0.013104 0.005826 -0.170740 -0.191773 0.005767 -0.192837 -0.215029 0.003996 0.401834 0.355056 0.001237 -0.254593 -0.230183 0.001443 -0.278319 -0.253601 0.004058 0.403537 0.355914 0.004030 -0.006685 0.003202 -0.005077 0.003506 0.003740 -0.011095 -0.017668 0.004905 -0.017585 0.003852 -0.029102 -0.025775 -0.016309 0.001243 -0.016836 0.000736 -0.041096 -0.002299 -0.008462 0.055477 0.018035 -0.008381 0.079128 0.043153 -0.010569 -0.595333 -0.589187 -0.003801 0.090438 0.081400 -0.003992 0.112559 0.102791 -0.010650 -0.598521 -0.592074 -0.003916 0.007819 -0.004463 0.007097 -0.004775 -0.003618 0.001600 0.015580 -0.010195 0.015368 -0.010210 0.008755 0.017052 0.020723 -0.036082 0.020904 -0.036259 0.019218 -0.010806 0.002636 0.115263 0.173739 0.002614 0.113709 0.171877 0.006573 0.193499 0.234131 0.002564 0.164155 0.148782 0.002549 0.165760 0.150810 0.006592 0.194984 0.236160 -0.000114 -0.001133 0.001261 -0.002019 0.001269 -0.000122 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 0.000169 -0.001769 0.008896 0.002065 -0.009158 0.000607 0.000428 0.005295 0.014466 -0.005364 -0.013925 0.000633 -0.000005 -0.001156 -0.451393 -0.478670 0.001370 0.446169 0.473752 0.001902 0.074168 0.051561 0.002448 -0.510895 -0.481998 -0.002390 0.500022 0.472652 -0.001612 -0.051665 -0.030113 -0.006266 -0.000175 0.006599 -0.000148 -0.006387 0.006448 -0.024573 -0.008794 -0.013108 -0.008239 -0.012357 0.014488 0.031556 -0.007150 -0.002164 -0.006992 -0.001972 -0.004198 0.023854 -0.011528 -0.534490 -0.629359 -0.011249 -0.516760 -0.610114 -0.001579 1.035525 1.027853 -0.022531 -0.627636 -0.566805 -0.022465 -0.605740 -0.546286 -0.001597 1.037221 1.031456 -0.000848 0.000549 -0.000105 0.000196 -0.000079 -0.000901 -0.000489 0.029478 0.030193 -0.029860 -0.030332 0.000206 0.000375 0.006352 0.008283 -0.006699 -0.008125 -0.000128 0.000296 0.011510 0.714143 0.762569 -0.011974 -0.727316 -0.777702 -0.004470 0.055448 0.085052 0.004337 0.855542 0.820105 -0.005084 -0.868371 -0.832921 0.004253 -0.031823 -0.061445 -0.001324 0.000017 0.001261 0.000008 -0.001255 0.001295 0.6481 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0.000000000226 -10036.5807548142 -0.000000000397 -10036.5807548 18 6.0926 9.702002599858e+03 -4.983427449268e+04 1.702369642228e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14898167808 LenX= 14896201218 LenY= 14895233946 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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1.19559704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4166 -0.0069 0.3039 0.5157 -469.2990 -470.1502 -477.7655 0.0127 0.7657 0.0384 3.1059 2.2547 -5.3606 0.0127 0.7657 0.0384 10.6685 -1.1254 4.6539 -21.6234 1.2542 8.5413 -0.4660 0.0130 7.1584 0.0452 -20740.6693 -19933.8639 -4037.2523 3.3973 -11.5660 -2.1603 1.0051 2.3149 -0.0294 -6813.6459 -4128.7474 -3982.1014 -0.7182 16.5485 0.1744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 5-A -10036.5807548 6.092562 0. 6.000962 4.882E-9 2.605E-5 2.3058707,1.6761745,-3.9820452,0.004198,0.5881505,0.0227622 C01 [X(H6Mo7S24)] -0.1642754 -0.0013453 0.1190743 -0.000065378 0.000022800 0.000086075 0.000024212 -0.000011919 -0.000008309 0.000007877 0.000006832 0.000000722 0.000021376 0.000005219 -0.000015235 0.000001384 0.000005984 -0.000003128 0.000006549 -0.000009249 0.000012733 -0.000009736 0.000002756 0.000012214 -0.000000238 0.000023272 0.000001872 0.000008119 -0.000014273 0.000006061 0.000001599 -0.000023209 0.000010676 0.000008215 -0.000001308 0.000012406 0.000007102 0.000007052 -0.000002861 -0.000019933 -0.000000104 -0.000049919 -0.000025812 -0.000052749 -0.000037239 0.000003903 -0.000005980 0.000017701 0.000007000 0.000009416 0.000007866 0.000008319 0.000038873 -0.000000148 0.000004305 -0.000014759 0.000003880 -0.000004501 -0.000012699 -0.000010081 0.000087204 -0.000016625 -0.000054600 -0.000027509 -0.000011643 -0.000000710 -0.000015876 -0.000001399 0.000007381 -0.000018039 -0.000015434 0.000056359 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Gaussian 16 GINC-NODE0203 RRABBAN Checking optimization ES64L-G16RevC.02 105 C1[X(H6Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto 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 1441.1400000000008 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Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /software/commercial/gaussian/g16/AVX2/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 37 20 23 20 23 32 14 17 14 17 35 17 20 17 20 34 14 29 14 29 36 23 26 23 26 33 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 31 31 2.5648 2.5662 2.5341 2.5278 2.5292 2.503 2.8978 2.9026 2.7824 2.9008 2.9056 2.7821 2.3412 2.3507 2.5145 2.5055 1.3565 2.3507 2.3409 2.5059 2.5139 1.3564 2.3514 2.3512 2.4983 2.4983 1.3558 2.3438 2.3554 2.5171 2.5006 1.3612 2.3436 2.3551 2.5174 2.5018 1.3612 2.3542 2.3538 2.5005 2.501 1.3602 2.4517 2.487 2.8052 2.9038 2.0275 2.4529 2.4866 2.8997 2.0273 2.467 2.4844 2.8798 2.029 2.4724 2.4758 2.8078 2.0242 2.4717 2.4768 2.8768 2.024 2.4657 2.4846 2.0291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 26 29 20 23 14 17 17 20 14 29 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 4 5 5 5 5 12 12 12 12 13 13 13 20 20 20 24 25 1 1 1 1 2 2 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 23 23 23 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 7 7 9 9 11 11 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 29 37 37 32 32 35 35 34 34 36 36 33 33 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 26 12 24 25 26 13 20 24 25 20 24 25 24 25 26 26 26 3 13 27 28 3 12 13 23 27 28 12 23 27 28 13 27 28 29 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 75.5178 78.7769 104.3501 101.1365 92.5136 129.4724 127.4691 87.2193 78.6231 104.3467 101.2538 129.3849 92.3971 87.3308 127.4864 101.2591 101.3744 89.9807 128.8705 128.9812 90.2294 75.7854 78.8273 87.6181 92.6487 129.7586 128.1662 78.7485 87.702 128.1803 129.7542 92.5697 129.3612 129.391 89.9894 89.7991 119.1359 122.1762 122.1393 119.2973 118.6849 118.5604 97.9849 97.9466 97.9467 97.8968 98.8251 98.7575 95.6677 96.0666 95.749 96.1926 97.0856 97.0697 98.6534 92.581 161.92 148.7143 108.1035 113.1052 77.2809 105.3354 150.4444 91.0784 81.7966 86.4026 86.1548 133.7799 105.5212 141.5591 94.1318 93.8004 82.5639 84.7693 130.6374 109.3792 129.383 139.4431 97.3772 118.473 98.5279 92.6929 162.0337 148.6407 108.1083 112.914 77.2926 105.5258 150.6111 90.9346 81.6982 86.461 86.1668 133.7509 105.6235 93.5565 141.5598 94.1515 130.6539 82.5159 84.7765 109.5879 139.5211 118.3025 129.3629 97.3936 96.714 95.9922 160.5225 151.0333 105.9111 117.5181 80.2524 97.1625 101.5404 147.7579 81.5155 133.2333 84.8962 85.1458 105.7931 140.7963 93.7636 96.9498 82.9418 84.0063 132.2277 129.7986 96.5058 123.006 104.9566 136.3475 93.6052 97.7291 159.8807 151.7511 105.9583 113.1627 80.1077 103.4224 149.5796 94.2314 78.2687 85.6225 85.226 131.6494 108.5105 90.7125 142.7883 96.6465 132.3491 83.6176 84.9499 107.0514 136.9647 118.709 132.1435 99.0723 93.653 97.5962 160.0305 151.6219 106.0389 112.9732 79.9693 93.953 103.6649 149.7443 78.2671 131.6622 85.6681 85.3202 108.5091 142.7573 96.6243 90.5904 83.6305 84.9611 132.2552 132.1283 99.0609 118.5119 107.2572 137.1478 96.9154 95.7416 160.5015 151.0123 106.0311 117.5293 80.0858 97.023 101.5177 147.6865 81.6365 133.2883 84.9332 85.2194 105.664 97.1021 140.8288 93.7573 132.1132 82.9437 83.9881 122.9975 129.7635 96.4876 104.9498 136.4468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 2 4 6 14 17 20 7 7 5 5 3 3 2 4 6 14 17 20 7 7 5 5 3 3 1 1 1 1 1 1 14 17 20 23 26 29 1 1 1 1 1 1 14 17 20 23 26 29 8 10 12 23 26 29 11 9 9 13 13 11 8 10 12 23 26 29 11 9 9 13 13 11 4 2 2 8 10 12 1 1 1 1 1 1 4 2 2 8 10 12 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.8645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8679 179.9134 180.2668 180.2717 179.7884 191.2343 191.2208 192.7062 191.3342 191.2493 192.657 179.9402 180.0186 180.1087 179.6959 180.256 179.3669 178.9464 181.0483 179.4518 180.3438 179.6202 180.5713 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 1 37 37 37 37 37 37 37 37 37 37 37 37 1 32 32 32 32 32 32 32 32 32 32 32 32 1 35 35 35 35 35 35 35 35 35 35 35 35 1 34 34 34 34 34 34 34 34 34 34 34 34 1 36 36 36 36 36 36 36 36 36 36 36 36 1 33 33 33 33 33 33 33 33 33 33 33 33 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 8 9 9 9 9 9 17 17 17 17 17 21 21 21 21 21 22 22 22 22 22 4 4 4 4 4 5 5 5 5 5 20 20 20 20 20 24 24 24 24 24 25 25 25 25 25 12 12 12 12 12 13 13 13 13 13 23 23 23 23 23 27 27 27 27 27 28 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 9 9 9 9 9 9 9 9 9 9 10 11 11 11 11 11 11 11 11 11 11 11 11 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 26 29 29 29 29 29 29 20 20 20 20 20 20 20 23 23 23 23 23 23 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 14 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 29 1 2 12 23 27 28 1 2 10 14 30 31 23 1 4 8 17 21 22 1 4 12 24 25 26 17 1 6 10 15 16 29 1 6 8 18 19 20 20 1 6 8 14 18 19 1 4 8 21 22 23 29 1 6 10 15 16 17 1 2 10 26 30 31 26 1 4 12 20 24 25 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 12 13 24 25 26 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 2 3 27 28 29 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 179.329 0.3826 74.16 -83.7889 106.0573 -72.8891 0.8882 -157.0607 -0.6046 -179.551 -105.7737 96.2774 -74.0485 107.0051 -179.2176 22.8335 43.1424 -135.804 -62.0266 140.0245 -137.4983 43.5553 117.3327 -40.6162 -106.1406 72.8111 -1.0669 157.1895 -179.2961 -0.3444 -74.2224 84.034 0.6146 179.5663 105.6883 -96.0553 74.0185 -107.0298 179.0922 -22.6514 137.5534 -43.4949 -117.3729 40.8835 -43.0819 135.8698 61.9918 -139.7518 104.2643 -75.1875 10.5827 -163.6306 -179.9461 0.6021 86.3723 -87.841 -75.4314 105.1168 -169.1129 16.6737 0.188 -179.2638 -93.4936 92.2931 -136.3621 44.186 129.9563 -44.2571 44.2561 -135.1958 -49.4255 136.3611 179.9186 -0.4251 -92.9673 93.2967 -106.9052 72.751 -19.7912 166.4728 -0.147 179.5092 86.967 -86.7689 73.5175 -106.8263 160.6316 -13.1044 -43.934 135.7222 43.1801 -130.5559 136.6968 -43.647 -136.1892 50.0748 -179.9426 0.4372 92.6893 -93.0279 107.021 -72.5992 19.6529 -166.0643 -73.4499 106.9298 -160.818 13.4647 0.1462 -179.474 -87.2219 87.0609 43.908 -135.7122 -43.4601 130.8227 -136.7299 43.6498 135.902 -49.8153 -104.2905 75.1382 -9.932 163.0909 179.9226 -0.6487 -85.7189 87.3041 75.3573 -105.214 169.7158 -17.2612 -0.2118 179.2169 94.1467 -92.8303 136.3172 -44.2541 -129.3243 43.6986 -44.2953 135.1334 50.0632 -136.9138 -71.8861 -140.9388 -83.9334 165.2689 165.4685 19.054 67.4978 143.9677 84.0366 -159.615 -159.5129 -16.5131 -65.0976 -76.2599 -143.825 -83.9089 159.7813 159.6065 16.6588 65.2344 141.0497 83.9273 -165.0673 -18.7963 -67.2527 -165.1547 -76.7275 -142.1221 -84.5527 163.7318 20.4129 68.9909 165.5272 142.1036 84.6507 -163.8641 -20.5341 -69.0973 -165.6666 72.2774 140.1594 -165.0714 84.357 -166.6746 -57.2305 -8.5043 -142.4785 160.1487 -83.8369 57.0982 8.3921 160.9154 -72.238 -140.365 164.7543 -84.4624 57.1236 8.3844 166.3293 142.5089 -160.1234 83.8814 -160.8676 -57.0688 -8.3481 77.2533 141.968 -163.1303 85.605 -165.5558 -58.2614 -9.7282 -141.8718 163.3489 -85.6267 58.2109 9.6868 165.7816 -0.0521 -114.1971 148.7176 100.5832 -48.3003 114.1792 0.0342 -97.0511 -145.1855 65.931 -148.8658 96.9893 -0.096 -48.2305 162.886 -100.9278 144.9273 47.842 -0.2925 -149.176 48.2075 -65.9374 -163.0227 148.8428 -0.0407 0.8564 -119.0309 -47.9124 112.2163 151.434 117.5035 -2.3838 68.7347 -131.1366 -91.9189 -110.1014 130.0113 -158.8703 1.2584 40.4762 -150.7535 89.3593 160.4777 -39.3936 -0.1759 48.901 -70.9863 0.1321 160.2608 -160.5214 -0.861 118.9658 -112.4 -151.5891 47.9443 -117.3454 2.4815 131.1157 91.9265 -68.54 -48.889 70.9379 -160.4279 160.383 -0.0836 110.217 -129.9561 -1.3219 -40.511 159.0224 150.8837 -89.2894 39.3448 0.1557 -160.3109 -0.519 -116.6831 146.2956 100.0217 -48.1937 118.2258 2.0617 -94.9597 -141.2335 70.5511 47.7951 -68.369 -165.3903 148.3358 0.1204 -147.72 96.1159 -0.9054 -47.1793 164.6053 -103.4373 140.3985 43.3772 -2.8966 -151.1121 0.0259 115.6328 -112.4193 -152.573 48.7621 -115.7438 -0.1368 131.811 91.6573 -67.0075 -48.7657 66.8413 -161.2108 158.6355 -0.0294 112.4138 -131.9792 -0.0314 -40.1851 161.1501 152.5815 -91.8115 40.1363 -0.0174 -158.6822 0.5553 -118.0915 -47.7945 147.8959 103.6693 116.5499 -2.0969 68.2001 -96.1095 -140.336 48.254 -70.3928 -0.0958 -164.4054 151.368 -146.2538 95.0994 165.3965 1.0868 -43.1397 -99.8573 141.4959 -148.207 47.4834 3.2568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00228 0.00260 0.00277 0.00292 0.00351 0.00372 0.00411 0.00423 0.00449 0.00465 0.00552 0.00554 0.00598 0.00606 0.00722 0.00777 0.00826 0.00921 0.00949 0.00991 0.01005 0.01084 0.01172 0.01180 0.01195 0.01250 0.01384 0.01417 0.01491 0.01675 0.01694 0.01800 0.01829 0.01931 0.02021 0.02042 0.02145 0.02239 0.02460 0.02586 0.02697 0.03101 0.03418 0.03629 0.03872 0.03968 0.03987 0.04257 0.04290 0.04316 0.04525 0.04884 0.05280 0.05338 0.05498 0.05527 0.05609 0.05762 0.05782 0.05818 0.05961 0.06009 0.06385 0.06607 0.06761 0.06823 0.06952 0.07075 0.07361 0.07378 0.07468 0.07576 0.07704 0.07742 0.07866 0.08036 0.08136 0.08325 0.08536 0.08661 0.08679 0.08778 0.08841 0.08920 0.08962 0.09294 0.09381 0.09544 0.09604 0.09742 0.10101 0.10688 0.13855 0.14035 0.14242 0.14270 0.14397 0.14873 0.24403 0.24560 0.24709 0.25383 0.25505 0.25564 Angle between quadratic step and forces= 78.27 degrees. 1 2 3 0.00421372 0.00002696 0.00000000 0.00004241 0.00001857 0.00001857 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 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 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0.0490746 0.0470039 0.0276309 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -10036.5807548131 -10036.5807548130 0.000000000062 -10036.5807548135 -0.000000000524 -10036.5807548 3 6.0926 9.702002598743e+03 -4.983427447329e+04 1.702369640401e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14898167808 LenX= 14896201218 LenY= 14895233946 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 6.0926 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 11090 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14898167808 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.98D-13 1.00D-09 XBig12= 1.07D+06 9.30D+02. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.98D-13 1.00D-09 XBig12= 4.01D+05 1.89D+02. 111 vectors produced by pass 2 Test12= 2.98D-13 1.00D-09 XBig12= 1.57D+04 2.85D+01. 111 vectors produced by pass 3 Test12= 2.98D-13 1.00D-09 XBig12= 5.05D+02 2.69D+00. 111 vectors produced by pass 4 Test12= 2.98D-13 1.00D-09 XBig12= 1.65D+01 4.07D-01. 111 vectors produced by pass 5 Test12= 2.98D-13 1.00D-09 XBig12= 3.76D-01 4.40D-02. 111 vectors produced by pass 6 Test12= 2.98D-13 1.00D-09 XBig12= 4.28D-03 5.04D-03. 111 vectors produced by pass 7 Test12= 2.98D-13 1.00D-09 XBig12= 4.51D-05 4.80D-04. 84 vectors produced by pass 8 Test12= 2.98D-13 1.00D-09 XBig12= 3.90D-07 3.49D-05. 22 vectors produced by pass 9 Test12= 2.98D-13 1.00D-09 XBig12= 2.99D-09 2.29D-06. 3 vectors produced by pass 10 Test12= 2.98D-13 1.00D-09 XBig12= 2.36D-11 2.23D-07. 3 vectors produced by pass 11 Test12= 2.98D-13 1.00D-09 XBig12= 2.18D-13 2.42D-08. 2 vectors produced by pass 12 Test12= 2.98D-13 1.00D-09 XBig12= 1.99D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.82D-13 Solved reduced A of dimension 1002 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 898.32 Bohr**3. 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-1.261910 85 0.279965e+00 -0.552896 -1.273090 86 0.277782e+00 -0.556295 -1.280917 87 0.272297e+00 -0.564957 -1.300862 88 0.265949e+00 -0.575201 -1.324450 89 0.262315e+00 -0.581177 -1.338209 90 0.255504e+00 -0.592602 -1.364517 91 0.251622e+00 -0.599251 -1.379826 0.243658e+21 20.386781 46.942298 1 0.182879e+02 1.262164 2.906240 2 0.577505e+01 0.761556 1.753547 3 0.539676e+01 0.732133 1.685799 4 0.524905e+01 0.720081 1.658048 5 0.463447e+01 0.666000 1.533522 6 0.448000e+01 0.651278 1.499623 7 0.423227e+01 0.626573 1.442739 8 0.396378e+01 0.598110 1.377199 9 0.392990e+01 0.594382 1.368614 10 0.289765e+01 0.462047 1.063901 11 0.279349e+01 0.446148 1.027293 12 0.237303e+01 0.375303 0.864168 13 0.229502e+01 0.360787 0.830743 14 0.227766e+01 0.357488 0.823146 15 0.224934e+01 0.352055 0.810636 16 0.219837e+01 0.342101 0.787716 17 0.218500e+01 0.339452 0.781617 18 0.207846e+01 0.317742 0.731627 19 0.204629e+01 0.310968 0.716029 20 0.204356e+01 0.310387 0.714693 21 0.202293e+01 0.305980 0.704546 22 0.201084e+01 0.303377 0.698551 23 0.198578e+01 0.297932 0.686014 24 0.198129e+01 0.296947 0.683746 25 0.188970e+01 0.276393 0.636418 26 0.184876e+01 0.266880 0.614513 27 0.176639e+01 0.247086 0.568936 28 0.175747e+01 0.244889 0.563877 29 0.174088e+01 0.240769 0.554390 30 0.169059e+01 0.228038 0.525077 31 0.168100e+01 0.225568 0.519390 32 0.165339e+01 0.218375 0.502827 33 0.165158e+01 0.217901 0.501735 34 0.159729e+01 0.203385 0.468311 35 0.158171e+01 0.199128 0.458509 36 0.157320e+01 0.196783 0.453110 37 0.155361e+01 0.191343 0.440584 38 0.151252e+01 0.179702 0.413780 39 0.150753e+01 0.178265 0.410471 40 0.150261e+01 0.176845 0.407201 41 0.148589e+01 0.171985 0.396011 42 0.148110e+01 0.170584 0.392784 43 0.147883e+01 0.169919 0.391252 44 0.146881e+01 0.166965 0.384452 45 0.143374e+01 0.156472 0.360290 46 0.142648e+01 0.154265 0.355208 47 0.141411e+01 0.150483 0.346501 48 0.140450e+01 0.147522 0.339681 49 0.140387e+01 0.147327 0.339234 50 0.139151e+01 0.143487 0.330392 51 0.139044e+01 0.143151 0.329617 52 0.137959e+01 0.139751 0.321789 53 0.137217e+01 0.137406 0.316390 54 0.136989e+01 0.136687 0.314734 55 0.136362e+01 0.134693 0.310142 56 0.136009e+01 0.133567 0.307550 57 0.134237e+01 0.127871 0.294434 58 0.133230e+01 0.124603 0.286909 59 0.132621e+01 0.122614 0.282328 60 0.132425e+01 0.121970 0.280847 61 0.131488e+01 0.118885 0.273742 62 0.130530e+01 0.115709 0.266431 63 0.129587e+01 0.112562 0.259183 64 0.127734e+01 0.106307 0.244781 65 0.127190e+01 0.104453 0.240512 66 0.125954e+01 0.100212 0.230747 67 0.125780e+01 0.099610 0.229361 68 0.125196e+01 0.097589 0.224707 69 0.124288e+01 0.094431 0.217435 70 0.122662e+01 0.088710 0.204263 71 0.120948e+01 0.082598 0.190190 72 0.120443e+01 0.080781 0.186005 73 0.120079e+01 0.079468 0.182982 74 0.119606e+01 0.077753 0.179033 75 0.119379e+01 0.076926 0.177129 76 0.114801e+01 0.059945 0.138030 77 0.114287e+01 0.057998 0.133546 78 0.114094e+01 0.057263 0.131852 79 0.113615e+01 0.055438 0.127650 80 0.113382e+01 0.054545 0.125594 81 0.111112e+01 0.045761 0.105369 82 0.108512e+01 0.035477 0.081688 83 0.108123e+01 0.033917 0.078096 84 0.107459e+01 0.031242 0.071938 85 0.107304e+01 0.030618 0.070500 86 0.107198e+01 0.030187 0.069509 87 0.106934e+01 0.029115 0.067040 88 0.106633e+01 0.027891 0.064222 89 0.106463e+01 0.027199 0.062629 90 0.106150e+01 0.025920 0.059683 91 0.105974e+01 0.025201 0.058028 0.500000e+01 0.698970 1.609438 0.218983e+10 9.340410 21.507088 0.108712e+09 8.036276 18.504208 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4167 -0.0070 0.3039 0.5158 -469.2991 -470.1501 -477.7655 0.0127 0.7658 0.0384 3.1058 2.2548 -5.3606 0.0127 0.7658 0.0384 10.6679 -1.1258 4.6539 -21.6242 1.2544 8.5415 -0.4660 0.0130 7.1586 0.0452 -20740.6714 -19933.8612 -4037.2523 3.3990 -11.5660 -2.1600 1.0049 2.3150 -0.0294 -6813.6460 -4128.7475 -3982.1014 -0.7182 16.5486 0.1744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 5-A -10036.5807548 6.092562 0. 6.000962 8.881E-9 2.606E-5 0.1025084 0.1518262 -10036.4289286 -10036.4279845 -10036.5618663 2.3057909,1.6762557,-3.9820466,0.0042336,0.588176,0.0227473 C01 [X(H6Mo7S24)] -0.1643005 -0.0013497 0.119075 -0.0488952 0.0007015 -0.0074383 -0.0005031 -0.208827 -0.0010708 0.0391045 0.0024929 -0.4105304 0.093052 0.0321281 -0.0072371 0.0481888 0.0629558 -0.0024884 0.0298577 -0.0389751 -0.0182888 0.0037676 -0.1264938 -0.1007938 -0.0721608 0.1099657 0.1436354 -0.0492744 0.0968902 -0.1060426 0.0959755 -0.0311557 -0.006253 -0.0468073 0.062305 0.0022643 0.0288426 0.03749 -0.0181164 0.0005197 0.125495 -0.0964146 0.0719904 0.1160223 -0.145438 -0.0476981 -0.0989952 -0.1053119 0.0079597 -0.0018196 0.0178897 -0.001337 0.1360939 0.0002498 -0.0401197 -0.0009114 -0.0234231 0.1251352 0.0025363 0.1869013 0.001487 -0.0253108 0.0017404 0.1276294 0.0028188 -0.1131774 -0.0747269 -0.0318661 -0.0102062 -0.0469765 -0.0226259 -0.0001904 -0.0166221 0.0505296 0.0011788 -0.0035295 -0.0113006 -0.0770325 -0.023136 -0.0089997 0.1217923 -0.0696854 0.1301752 -0.1112898 -0.0735864 0.0316986 -0.0098157 0.0461102 -0.0196806 -0.0007166 -0.015331 -0.0497281 0.0003056 -0.0052132 0.0109927 -0.0739427 0.0227802 -0.0072321 -0.124119 -0.0666271 -0.1332775 -0.1125114 -0.042344 0.0032967 0.0067251 0.0030114 -0.1701625 0.0004908 0.0128876 0.0002622 0.0008632 0.0236214 -0.0010441 0.1602965 -0.0003416 -0.0409893 0.0016079 0.1564008 0.0002193 -0.1135384 0.0133146 0.3357323 -0.0812862 -0.1196812 0.1023229 0.062493 0.2700097 0.2380741 0.2089047 -0.6039804 -0.468533 -0.0830462 0.6356491 0.2158631 -0.0071057 -0.9720103 -0.5541349 -0.0201031 0.6146114 0.3585061 0.0379281 -0.6082286 -0.3464668 0.0619931 0.8319605 0.4093037 -0.031834 0.0150883 -0.3316439 -0.0788232 0.1274086 0.0922916 -0.061178 0.2833502 -0.2317331 0.2089794 -0.6049358 0.4486351 -0.0829908 -0.6525802 0.2102249 0.0062251 -0.9943612 0.5298685 -0.0196063 0.6182526 -0.3372315 0.0397109 0.6265715 -0.3376387 -0.0624952 0.8461035 -0.3896862 -0.0334058 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