Gaussian 16 GINC-NODE0015 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 7 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 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00412 0.00449 0.00651 0.01045 0.01231 0.01252 0.01344 0.01377 0.01382 0.01434 0.01436 0.01454 0.01621 0.01644 0.01669 0.01996 0.02106 0.02220 0.02238 0.02283 0.02554 0.02845 0.03058 0.03223 0.03285 0.03316 0.03373 0.03569 0.03605 0.04664 0.04996 0.05010 0.05217 0.05658 0.05874 0.05977 0.06012 0.06141 0.06187 0.06215 0.06597 0.06922 0.07331 0.07398 0.07699 0.08020 0.08114 0.08160 0.08305 0.08804 0.08850 0.08916 0.08965 0.09199 0.09240 0.09366 0.09513 0.09615 0.09825 0.09888 0.09896 0.10033 0.10093 0.10290 0.10353 0.10420 0.10434 0.10467 0.10525 0.10540 0.10586 0.10640 0.10732 0.10966 0.11103 0.11176 0.11223 0.11354 0.11405 0.11519 0.11552 0.12169 0.12450 0.12571 0.12664 0.12737 0.13029 0.13214 0.14263 0.14561 0.14899 0.14975 0.23220 0.24801 0.24823 0.25039 0.25052 0.25063 0.25081 0.25180 0.25231 0.25439 0.25553 0.25775 -3.38837291e-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 4.76207 4.76208 4.82061 4.76264 4.76266 4.82128 5.41570 5.41570 5.45402 5.41585 5.41587 5.45403 4.44281 4.43741 4.75105 4.72908 2.56861 4.43741 4.44281 4.72908 4.75103 2.56861 4.43972 4.43973 4.74643 4.74642 2.56032 4.44261 4.43692 4.75112 4.72897 2.56868 4.44261 4.43693 4.75112 4.72897 2.56868 4.43956 4.43955 4.74653 4.74650 2.56033 4.64597 4.70149 5.48187 5.40170 3.82160 4.64598 4.70152 5.40167 3.82159 4.67768 4.67795 5.40128 3.82749 4.70150 4.64617 5.48290 3.82135 4.70154 4.64617 5.40127 3.82134 4.67767 4.67794 3.82750 1.36409 1.35717 1.77795 1.78491 1.55879 2.24732 2.25314 1.58336 1.35717 1.77796 1.78491 2.24731 1.55879 1.58337 2.25314 1.78495 1.78495 1.57103 2.25200 2.25201 1.57103 1.36318 1.35616 1.58285 1.55818 2.24619 2.25209 1.35615 1.58286 2.25209 2.24619 1.55817 2.25093 2.25093 1.57056 1.57056 2.10147 2.08016 2.08016 2.10147 2.10155 2.10155 1.68941 1.69967 1.69969 1.68943 1.72057 1.72058 1.68909 1.69939 1.68910 1.69941 1.72054 1.72056 1.66528 1.66876 2.81759 2.62259 1.84068 1.99486 1.39264 1.81957 2.61786 1.65654 1.39909 1.49537 1.50785 2.31505 1.86475 2.46422 1.65183 1.62928 1.45839 1.47510 2.29751 1.87616 2.27439 2.41051 1.68986 2.09702 1.66528 1.66877 2.81765 2.62253 1.84068 1.99486 1.39265 1.81963 2.61791 1.65655 1.39909 1.49537 1.50786 2.31504 1.86476 1.62928 2.46417 1.65178 2.29752 1.45838 1.47510 1.87621 2.41054 2.09701 2.27435 1.68982 1.66521 1.66451 2.72093 2.71929 1.87306 1.97021 1.37561 1.62337 1.75134 2.55051 1.37583 2.29349 1.48483 1.48535 1.87306 2.54919 1.74983 1.62305 1.48503 1.48474 2.29335 2.35442 1.78171 2.08922 1.78355 2.35573 1.66947 1.66468 2.62325 2.81708 1.86490 1.99484 1.39898 1.65238 2.46466 1.62947 1.39296 1.47537 1.45854 2.29767 1.84046 1.65629 2.61758 1.81908 2.31509 1.50740 1.49515 1.69107 2.27520 2.09695 2.40962 1.87524 1.66947 1.66468 2.62323 2.81710 1.86490 1.99483 1.39896 1.62945 1.65237 2.46464 1.39297 2.29768 1.47535 1.45854 1.84047 2.61759 1.81910 1.65629 1.50740 1.49516 2.31507 2.40964 1.87527 2.09695 1.69104 2.27518 1.66521 1.66451 2.72084 2.71938 1.87307 1.97021 1.37561 1.62337 1.75126 2.55044 1.37582 2.29348 1.48482 1.48533 1.87306 1.62304 2.54927 1.74992 2.29335 1.48505 1.48474 2.08922 2.35447 1.78179 1.78348 2.35568 3.14205 3.14205 3.14208 3.14103 3.14103 3.14112 3.33404 3.33405 3.32972 3.33415 3.33415 3.32972 3.14113 3.14205 3.14117 3.14205 3.14114 3.14208 3.12459 3.15859 3.14146 3.12464 3.15853 3.14171 3.13541 0.01082 1.52019 -1.53847 1.84097 -1.28362 0.22575 -2.83290 -0.00683 -3.13142 -1.62205 1.60248 -1.31023 1.84837 -2.92545 0.29909 0.75476 -2.36983 -0.86046 2.36407 -2.38561 0.77298 2.28235 -0.77630 -1.84098 1.28362 -0.22575 2.83289 -3.13541 -0.01081 -1.52018 1.53846 0.00682 3.13142 1.62205 -1.60249 1.31022 -1.84837 2.92545 -0.29909 2.38562 -0.77297 -2.28234 0.77630 -0.75476 2.36983 0.86046 -2.36407 1.87104 -1.27042 0.29979 -2.83976 -3.11783 0.02389 1.59410 -1.54545 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-0.00002 0.00003 -0.00019 -0.00022 -0.00017 0.00005 -0.00029 -0.00032 0.00016 0.00012 0.00018 0.00052 0.00058 0.00008 -0.00003 0.00016 0.00018 0.00014 0.00024 0.00028 -0.00008 -0.00015 -0.00011 -0.00017 -0.00007 -0.00050 -0.00056 0.00001 -0.00016 -0.00009 -0.00019 0.00010 -0.00020 -0.00019 0.00015 0.00008 0.00018 0.00018 0.00017 -0.00011 -0.00000 -0.00017 0.00004 0.00028 -0.00013 0.00017 -0.00000 0.00021 0.00045 0.00004 -0.00003 -0.00020 0.00002 0.00026 -0.00015 -0.00027 -0.00044 -0.00022 0.00002 -0.00039 0.00012 -0.00005 0.00017 0.00041 -0.00001 -0.00002 0.00012 0.00002 -0.00043 -0.00015 -0.00011 0.00003 -0.00007 -0.00052 -0.00023 0.00011 0.00025 0.00015 -0.00030 -0.00001 -0.00001 0.00012 0.00003 -0.00042 -0.00014 -0.00015 -0.00001 -0.00011 -0.00056 -0.00028 0.00003 -0.00011 0.00046 0.00016 -0.00001 0.00012 -0.00002 0.00054 0.00025 0.00008 0.00016 0.00002 0.00059 0.00029 0.00012 -0.00014 -0.00027 0.00029 -0.00000 -0.00018 0.00001 -0.00013 0.00044 0.00014 -0.00003 0.00001 -0.00028 -0.00008 0.00006 -0.00018 0.00011 -0.00018 0.00002 0.00016 -0.00008 0.00007 -0.00022 -0.00002 0.00012 -0.00012 -0.00013 -0.00041 -0.00021 -0.00008 -0.00031 -0.00040 -0.00068 -0.00048 -0.00034 -0.00058 -0.00000 -0.00016 0.00012 0.00001 -0.00014 0.00017 0.00001 0.00030 0.00018 0.00004 0.00013 -0.00003 0.00026 0.00014 -0.00000 -0.00014 -0.00029 -0.00001 -0.00013 -0.00027 -0.00001 -0.00017 0.00011 -0.00000 -0.00014 -0.00001 -0.00011 -0.00007 0.00012 0.00038 0.00028 0.00018 0.00022 0.00041 0.00067 0.00017 0.00007 0.00011 0.00030 0.00057 0.00008 -0.00002 0.00002 0.00020 0.00047 -0.00006 -0.00016 -0.00012 0.00007 0.00033 4.76236 4.76238 4.82080 4.76240 4.76242 4.82101 5.41584 5.41585 5.45402 5.41554 5.41554 5.45403 4.44277 4.43719 4.75108 4.72905 2.56863 4.43719 4.44276 4.72904 4.75107 2.56863 4.43963 4.43963 4.74646 4.74645 2.56032 4.44270 4.43706 4.75119 4.72894 2.56867 4.44270 4.43706 4.75118 4.72892 2.56867 4.43958 4.43957 4.74650 4.74648 2.56032 4.64597 4.70163 5.48177 5.40154 3.82151 4.64597 4.70164 5.40153 3.82150 4.67780 4.67797 5.40160 3.82735 4.70166 4.64610 5.48232 3.82140 4.70168 4.64610 5.40158 3.82140 4.67781 4.67797 3.82734 1.36382 1.35682 1.77793 1.78498 1.55862 2.24692 2.25280 1.58323 1.35682 1.77793 1.78498 2.24691 1.55862 1.58324 2.25280 1.78492 1.78492 1.57080 2.25167 2.25167 1.57080 1.36350 1.35646 1.58297 1.55837 2.24656 2.25245 1.35647 1.58297 2.25245 2.24657 1.55836 2.25126 2.25126 1.57080 1.57080 2.10137 2.08022 2.08022 2.10137 2.10160 2.10159 1.68926 1.69964 1.69966 1.68928 1.72049 1.72049 1.68914 1.69944 1.68916 1.69949 1.72052 1.72053 1.66512 1.66899 2.81753 2.62270 1.84074 1.99481 1.39269 1.81953 2.61781 1.65638 1.39905 1.49532 1.50773 2.31505 1.86478 2.46431 1.65196 1.62939 1.45840 1.47511 2.29757 1.87591 2.27456 2.41030 1.69014 2.09704 1.66512 1.66899 2.81757 2.62266 1.84074 1.99481 1.39269 1.81957 2.61785 1.65637 1.39905 1.49532 1.50774 2.31505 1.86478 1.62939 2.46427 1.65192 2.29757 1.45839 1.47510 1.87595 2.41032 2.09704 2.27453 1.69010 1.66496 1.66479 2.72057 2.71970 1.87300 1.97023 1.37576 1.62335 1.75098 2.55019 1.37573 2.29342 1.48481 1.48523 1.87310 2.54948 1.75021 1.62303 1.48508 1.48476 2.29346 2.35474 1.78222 2.08917 1.78318 2.35537 1.66928 1.66489 2.62321 2.81710 1.86476 1.99494 1.39900 1.65228 2.46458 1.62946 1.39295 1.47529 1.45854 2.29773 1.84058 1.65641 2.61754 1.81908 2.31502 1.50741 1.49517 1.69085 2.27506 2.09697 2.40975 1.87541 1.66928 1.66489 2.62319 2.81711 1.86477 1.99494 1.39899 1.62945 1.65227 2.46457 1.39295 2.29774 1.47527 1.45854 1.84059 2.61754 1.81909 1.65643 1.50741 1.49517 2.31501 2.40976 1.87542 2.09698 1.69083 2.27505 1.66496 1.66479 2.72049 2.71979 1.87301 1.97023 1.37576 1.62335 1.75091 2.55012 1.37572 2.29341 1.48481 1.48521 1.87310 1.62303 2.54954 1.75029 2.29346 1.48510 1.48477 2.08917 2.35479 1.78229 1.78311 2.35533 3.14175 3.14175 3.14180 3.14134 3.14133 3.14159 3.33411 3.33411 3.32975 3.33417 3.33417 3.32975 3.14147 3.14172 3.14141 3.14173 3.14145 3.14179 3.12467 3.15852 3.14156 3.12477 3.15841 3.14161 3.13526 0.01059 1.52069 -1.53911 1.84124 -1.28343 0.22667 -2.83313 -0.00653 -3.13121 -1.62111 1.60228 -1.31036 1.84815 -2.92493 0.29845 0.75526 -2.36941 -0.85931 2.36408 -2.38592 0.77259 2.28269 -0.77711 -1.84124 1.28343 -0.22664 2.83313 -3.13526 -0.01059 -1.52066 1.53911 0.00653 3.13120 1.62113 -1.60229 1.31036 -1.84816 2.92496 -0.29846 2.38593 -0.77259 -2.28266 0.77711 -0.75527 2.36940 0.85933 -2.36408 1.87143 -1.27012 0.30079 -2.84018 -3.11802 0.02361 1.59453 -1.54645 -1.27005 1.87158 -2.84069 0.30152 0.02330 -3.11825 -1.54734 1.59487 -2.36500 0.77663 2.34755 -0.79343 0.77619 -2.36537 -0.79445 2.34776 3.13121 0.00644 -1.60138 1.61978 -1.84755 1.31087 -0.29695 2.92421 -0.01018 -3.13495 1.54041 -1.52161 1.28330 -1.84146 2.83390 -0.22812 -0.77191 2.38651 0.77868 -2.28334 2.36929 -0.75548 -2.36331 0.85786 -3.13120 -0.00643 1.60140 -1.61978 1.84755 -1.31086 0.29697 -2.92422 -1.28329 1.84148 -2.83387 0.22813 0.01019 3.13497 -1.54039 1.52161 0.77191 -2.38650 -0.77867 2.28333 -2.36928 0.75550 2.36333 -0.85786 -1.87145 1.27012 -0.30082 2.84019 3.11800 -0.02361 -1.59455 1.54645 1.27003 -1.87159 2.84066 -0.30152 -0.02332 3.11825 1.54731 -1.59487 2.36498 -0.77663 -2.34757 0.79343 -0.77621 2.36536 0.79442 -2.34776 -1.33083 -2.49915 -1.50569 2.81424 2.84781 0.12155 0.96846 2.47602 1.49017 -2.86077 -2.86654 -0.24281 -1.08903 -1.31664 -2.47604 -1.49018 2.86076 2.86652 0.24287 1.08909 2.49915 1.50569 -2.81423 -0.12155 -0.96846 -2.84780 -1.30428 -2.48758 -1.47894 2.83796 0.32931 1.17363 2.84864 2.48758 1.47894 -2.83796 -0.32936 -1.17367 -2.84864 1.33082 2.49921 -2.81426 1.50587 -2.84782 -0.96791 -0.12095 -2.47627 2.86048 -1.49045 1.08800 0.24177 2.86659 -1.33082 -2.49926 2.81421 -1.50592 0.96791 0.12094 2.84777 2.47628 -2.86047 1.49046 -2.86658 -1.08807 -0.24184 1.30413 2.48769 -2.83776 1.47900 -2.84872 -1.17304 -0.32875 -2.48767 2.83779 -1.47898 1.17307 0.32878 2.84872 -0.00000 -2.02702 2.56235 1.75883 -0.83474 2.02701 -0.00001 -1.69382 -2.49734 1.19228 -2.56238 1.69378 -0.00003 -0.80355 2.88607 -1.75889 2.49727 0.80346 -0.00006 -2.59363 0.83473 -1.19229 -2.88610 2.59357 -0.00000 -0.00519 -2.03574 -0.84110 1.87637 2.60384 2.02441 -0.00615 1.18849 -2.37721 -1.64975 -1.98411 2.26852 -2.82003 -0.10255 0.62491 -2.66384 1.58880 2.78344 -0.78227 -0.05481 0.83576 -1.19479 -0.00016 2.71732 -2.83840 0.00519 2.03573 -1.87647 -2.60389 0.84110 -2.02441 0.00613 2.37712 1.64970 -1.18850 -0.83576 1.19479 -2.71741 2.83835 0.00015 1.98416 -2.26849 0.10250 -0.62492 2.82006 2.66386 -1.58878 0.78220 0.05478 -2.78342 0.00506 -2.02433 2.66371 1.98363 -0.83583 2.03545 0.00606 -1.58908 -2.26917 1.19456 0.84075 -1.18864 -2.78379 2.81931 -0.00014 -2.60349 1.65030 0.05516 -0.62493 2.83880 -1.87536 2.37844 0.78329 0.10320 -2.71625 -0.00001 2.02715 -1.75929 -2.56244 0.83482 -2.02716 -0.00000 2.49675 1.69359 -1.19233 -0.83484 1.19231 -2.59412 2.88591 -0.00001 1.75929 -2.49674 0.00001 -0.80315 2.59412 2.56245 -1.69359 0.80316 0.00001 -2.88591 -0.00505 -2.03544 -0.84073 2.60354 1.87547 2.02435 -0.00603 1.18867 -1.65024 -2.37831 0.83585 -1.19454 0.00016 -2.83874 2.71637 -2.66371 1.58910 2.78380 -0.05511 -0.78319 -1.98364 2.26916 -2.81932 0.62496 -0.10312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001794 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.685299e-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 2.52 2.52 2.551 2.5203 2.5203 2.5513 2.8659 2.8659 2.8861 2.8659 2.866 2.8861 2.351 2.3482 2.5141 2.5025 1.3593 2.3482 2.351 2.5025 2.5141 1.3593 2.3494 2.3494 2.5117 2.5117 1.3549 2.3509 2.3479 2.5142 2.5025 1.3593 2.3509 2.3479 2.5142 2.5025 1.3593 2.3493 2.3493 2.5118 2.5117 1.3549 2.4585 2.4879 2.9009 2.8585 2.0223 2.4585 2.4879 2.8584 2.0223 2.4753 2.4755 2.8582 2.0254 2.4879 2.4586 2.9014 2.0222 2.4879 2.4586 2.8582 2.0222 2.4753 2.4755 2.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 78.1568 77.7602 101.8692 102.2678 89.3123 128.7617 129.0957 90.7198 77.76 101.8694 102.2681 128.7615 89.312 90.7204 129.0955 102.27 102.27 90.0136 129.0303 129.0305 90.0136 78.1046 77.702 90.6908 89.2771 128.6973 129.0351 77.7019 90.6911 129.0351 128.6974 89.2766 128.9688 128.9689 89.9865 89.9864 120.4052 119.1846 119.1847 120.4054 120.4101 120.4099 96.796 97.3839 97.385 96.7973 98.5816 98.582 96.7777 97.3679 96.7781 97.3689 98.5796 98.5807 95.4132 95.6131 161.436 150.2631 105.4632 114.2973 79.7925 104.2536 149.9925 94.9129 80.1622 85.6784 86.3937 132.6426 106.8425 141.1897 94.6428 93.3511 83.5595 84.5171 131.6378 107.4962 130.3127 138.1121 96.8219 120.1501 95.4133 95.6134 161.4395 150.2599 105.4633 114.2969 79.793 104.2572 149.9954 94.9131 80.1618 85.6782 86.3939 132.6423 106.8428 93.3506 141.1865 94.64 131.6382 83.5593 84.5167 107.4989 138.1135 120.1501 130.3109 96.8193 95.4094 95.3696 155.898 155.804 107.3183 112.8849 78.8168 93.0123 100.3445 146.1336 78.829 131.4072 85.0742 85.1042 107.3186 146.058 100.258 92.9937 85.0858 85.0692 131.3991 134.898 102.0846 119.7036 102.1901 134.9734 95.6536 95.3792 150.3012 161.4067 106.8508 114.296 80.1555 94.6743 141.2145 93.3617 79.811 84.5324 83.5683 131.6469 105.4503 94.8984 149.9761 104.2256 132.6447 86.3674 85.6657 96.8913 130.3594 120.1464 138.0609 107.4436 95.6537 95.3793 150.3001 161.408 106.8509 114.2955 80.1548 93.3607 94.6739 141.2137 79.8113 131.6474 84.5315 83.568 105.4509 149.9768 104.2269 94.8987 86.3678 85.6662 132.6439 138.0621 107.4452 120.1462 96.8897 130.3584 95.4096 95.3692 155.8926 155.8092 107.3189 112.8847 78.8169 93.0122 100.3397 146.1293 78.8285 131.4066 85.0742 85.1034 107.3183 92.9936 146.0625 100.2629 131.3993 85.0868 85.0695 119.7035 134.9012 102.0889 102.1857 134.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.0262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.026 180.028 179.9678 179.9676 179.9729 191.0263 191.0267 190.779 191.0329 191.033 190.7788 179.9735 180.0264 179.9757 180.026 179.9738 180.028 179.0258 180.9738 179.9926 179.0284 180.9706 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 30 179.6456 0.6198 87.1003 -88.1476 105.48 -73.5459 12.9346 -162.3133 -0.3912 -179.417 -92.9365 91.8156 -75.0704 105.9038 -167.6158 17.1363 43.2444 -135.7815 -49.301 135.4511 -136.6856 44.2886 130.7691 -44.4788 -105.4804 73.5458 -12.9347 162.3129 -179.6457 -0.6195 -87.1 88.1475 0.3908 179.417 92.9365 -91.8159 75.0702 -105.9036 167.616 -17.1365 136.6857 -44.2881 -130.7685 44.479 -43.2447 135.7814 49.301 -135.4515 107.203 -72.7896 17.1765 -162.7064 -178.6384 1.369 91.3351 -88.5478 -72.7486 107.2588 -162.7751 17.342 1.3249 -178.6677 -88.7016 91.4155 -135.4815 44.5259 134.492 -45.3909 44.4476 -135.545 -45.5789 134.5382 179.3879 0.3595 -91.7404 92.757 -105.8454 75.1261 -16.9738 167.5236 -0.5753 -179.6037 88.2963 -87.2063 73.5081 -105.5203 162.3797 -13.1229 -44.2103 136.7613 44.6613 -130.8413 135.7202 -43.3082 -135.4082 49.0892 -179.3882 -0.3588 91.742 -92.7582 105.845 -75.1256 16.9752 -167.525 -73.5078 105.5216 -162.3776 13.1222 0.5752 179.6046 -88.2945 87.2052 44.2099 -136.7607 -44.6599 130.8399 -135.7201 43.3093 135.4102 -49.09 -107.2039 72.7894 -17.1775 162.7063 178.6377 -1.3689 -91.3359 88.5479 72.7479 -107.2587 162.7743 -17.3419 -1.3256 178.6678 88.7008 -91.4154 135.4809 -44.5257 -134.4927 45.3911 -44.4487 135.5446 45.5777 -134.5385 -76.2527 -143.1796 -86.2635 161.257 163.1676 6.9774 55.5009 141.8687 85.3843 -163.9061 -164.2285 -13.9288 -62.4164 -75.4475 -141.8695 -85.3848 163.9052 164.2279 13.9334 62.4208 143.1802 86.2636 -161.2564 -6.9779 -55.5017 -163.1664 -74.7286 -142.5195 -84.7278 162.6082 18.8806 67.258 163.2137 142.519 84.7274 -162.6091 -18.8847 -67.2617 -163.214 76.2486 143.2054 -161.2331 86.29 -163.1707 -55.4408 -6.9116 -141.889 163.8865 -85.4067 62.3077 13.8194 164.2388 -76.2485 -143.2065 161.2319 -86.2909 55.4433 6.9137 163.1697 141.8891 -163.8865 85.4068 -164.2389 -62.3128 -13.8244 74.7207 142.5434 -162.5868 84.7511 -163.2251 -67.1992 -18.825 -142.5418 162.589 -84.7497 67.2018 18.8279 163.226 0.0001 -116.13 146.8097 100.7575 -47.8193 116.1299 -0.0001 -97.0605 -143.1126 68.3105 -146.8121 97.0578 -0.0025 -46.0547 165.3685 -100.7618 143.1081 46.0478 -0.0044 -148.5812 47.8197 -68.3104 -165.3707 148.5771 0.0003 -0.2962 -116.6461 -48.1928 107.5331 149.1974 115.996 -0.3538 68.0994 -136.1747 -94.5104 -113.6879 129.9623 -161.5844 -5.8586 35.8057 -152.6259 91.0243 159.4776 -44.7965 -3.1323 47.8939 -68.4559 -0.0026 155.7233 -162.6125 0.2956 116.6452 -107.5397 -149.2009 48.192 -115.9968 0.3527 136.1679 94.5066 -68.1004 -47.8947 68.4549 -155.73 162.6088 0.0018 113.6915 -129.9589 5.8562 -35.805 161.5879 152.6273 -91.0232 44.792 3.1307 -159.4763 0.2896 -115.9695 152.6239 113.6498 -47.8793 116.6167 0.3576 -91.049 -130.0231 68.4478 48.1674 -68.0917 -159.4983 161.5276 -0.0015 -149.1617 94.5792 3.1726 -35.8015 162.6694 -107.4277 136.3132 44.9066 5.9325 -155.5966 -0.0002 116.1563 -100.8068 -146.8175 47.8395 -116.1572 -0.0007 143.0362 97.0254 -68.3175 -47.8405 68.316 -148.6471 165.3422 -0.0008 100.8079 -143.0357 0.0013 -46.0095 148.6475 146.8179 -97.0256 46.0113 0.0005 -165.3424 -0.289 -116.6157 -48.1666 149.1653 107.4344 115.9709 -0.3558 68.0933 -94.5748 -136.3058 47.8805 -68.4462 0.0029 -162.6652 155.6038 -152.6235 91.0498 159.4989 -3.1692 -44.9002 -113.6508 130.0225 -161.5284 35.8035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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3.379711 5.872462 6.189747 4.536401 3.313437 7.337161 8.692797 2.458544 0.000000 5.175439 5.712302 5.737519 7.322274 8.611307 4.672550 3.422321 5.799954 7.248719 3.558579 3.363862 6.689171 8.579412 2.487921 2.022304 0.000000 2.865867 4.858653 6.481195 3.793427 4.888332 2.349402 2.511698 2.350926 2.514184 3.839178 4.942465 4.890710 6.470708 2.900883 4.329885 5.034933 0.000000 5.255136 6.882341 8.726880 5.783836 6.986997 3.795940 3.379703 4.536356 3.313429 5.872504 6.189856 7.337158 8.692844 4.329961 4.379283 5.745933 2.458547 0.000000 5.175418 7.322277 8.611287 5.712272 5.737420 4.672599 3.422336 3.558510 3.363859 5.799957 7.248769 6.689107 8.579393 5.034974 5.745944 6.605216 2.487939 2.022299 0.000000 2.886143 4.883962 6.503744 2.348179 2.502519 3.852362 4.920004 2.347917 2.502462 4.883018 6.503226 3.851693 4.919909 4.991534 6.970375 7.360488 2.858443 4.827833 4.006168 0.000000 5.244011 6.813722 8.693518 3.705216 3.365417 5.842380 7.137351 4.613349 3.365750 7.346214 8.692992 5.821148 5.984408 7.358112 9.138478 9.748301 4.928129 6.200118 5.200911 2.475322 0.000000 5.243236 7.347141 8.692473 4.614664 3.366472 5.820133 5.980265 3.702801 3.365315 6.810417 8.691377 5.841439 7.139229 6.863312 8.469911 9.025404 4.154686 5.165894 3.674875 2.475466 2.025423 0.000000 2.865947 3.839975 4.943116 2.351034 2.514136 4.891712 6.470751 3.792518 4.887933 4.857704 6.480893 2.349314 2.511755 5.731813 8.100472 7.987812 4.943380 7.274051 6.681313 2.858235 4.157475 4.929402 0.000000 5.175976 5.800688 7.248399 3.559560 3.364324 6.691554 8.580840 5.712979 5.739851 7.321647 8.611561 4.672293 3.421525 7.988792 10.234215 10.351414 6.683340 8.707720 7.971102 4.008209 3.682262 5.206986 2.487927 0.000000 5.255070 5.872401 6.188450 4.536946 3.313755 7.338355 8.692561 5.783124 6.987951 6.880390 8.725957 3.795140 3.379413 8.100025 10.510174 10.232179 7.274454 9.555234 8.706052 4.828672 5.171338 6.204051 2.458649 2.022171 0.000000 2.865955 2.351035 2.514147 3.840003 4.943097 4.891723 6.470757 4.857699 6.480918 3.792515 4.887931 2.349308 2.511742 4.943385 7.274058 6.681379 5.731822 8.100520 7.987786 4.991735 6.866266 7.358551 2.901426 5.034596 4.328978 0.000000 5.175990 3.559564 3.364314 5.800740 7.248417 6.691559 8.580838 7.321654 8.611602 5.712960 5.739819 4.672313 3.421543 6.683328 8.707714 7.971146 7.988804 10.234282 10.351408 7.360646 9.028512 9.748893 5.034635 6.602795 5.742816 2.487947 0.000000 5.255085 4.536932 3.313750 5.872445 6.188476 7.338361 8.692571 6.880409 8.725996 5.783117 6.987925 3.795167 3.379416 7.274450 9.555241 8.706120 8.100043 10.510220 10.232156 6.969437 8.472016 9.138102 4.329019 5.742810 4.375530 2.458646 2.022166 0.000000 2.886150 2.348174 2.502523 4.883973 6.503733 3.852366 4.920027 4.883014 6.503245 2.347923 2.502461 3.851695 4.919877 2.858457 4.827878 4.006248 4.991548 6.970456 7.360509 5.772293 8.095345 8.093953 4.991727 7.360611 6.969399 2.858230 4.008171 4.828645 0.000000 5.243962 3.705080 3.365416 6.813610 8.693431 5.842344 7.137450 7.346201 8.692946 4.613407 3.365778 5.821092 5.984179 4.928195 6.200287 5.201159 7.358119 9.138598 9.748346 8.095274 10.291722 10.487196 6.866136 9.028312 8.471829 4.157341 3.682000 5.171143 2.475318 0.000000 5.243288 4.614601 3.366446 7.347151 8.692524 5.820182 5.980468 6.810527 8.691455 3.702933 3.365317 5.841479 7.139114 4.154818 5.166134 3.675183 6.863435 8.470129 9.025580 8.094014 10.487297 10.287880 7.358545 9.748837 9.138038 4.929341 5.206774 6.203913 2.475460 2.025424 0.000000 4.986434 6.663538 7.362729 4.213677 1.359251 6.675506 7.346563 4.245965 5.236107 6.683133 8.931390 4.264265 5.244418 7.561191 9.754635 9.799671 5.730679 7.643431 6.374317 2.997434 2.742389 3.301943 2.996227 2.695009 3.132652 5.771730 7.914783 6.820056 7.576232 9.687145 9.858590 0.000000 4.990071 4.292744 5.270737 4.292754 5.270711 6.731173 8.928801 6.638807 7.343157 6.638811 7.343147 4.185836 1.354868 7.554734 9.851847 9.562701 7.554733 9.851872 9.562649 5.764794 6.620166 7.811334 3.026542 3.451957 2.824684 3.026549 3.452030 2.824731 5.764790 6.619976 7.811245 5.407243 0.000000 4.985364 6.683473 8.931296 4.245589 5.235810 4.263598 5.244039 4.213428 1.359289 6.662213 7.361574 6.674230 7.346128 5.770851 6.821165 7.915081 2.995903 3.131053 2.693791 2.997069 3.299149 2.741217 5.730113 6.376811 7.644399 7.560830 9.799791 9.753505 7.575613 9.858623 9.684581 5.394293 8.383647 0.000000 4.990681 6.639957 7.343532 6.639956 7.343532 4.185927 1.354861 4.292918 5.270841 4.292927 5.270843 6.730279 8.928888 3.026529 2.825515 3.453743 3.026531 2.825538 3.453819 5.764934 7.809217 6.615910 7.554815 9.564392 9.851797 7.554819 9.564383 9.851801 5.764948 7.809317 6.616101 8.384084 9.980751 5.406978 0.000000 4.985370 4.245597 5.235831 6.683473 8.931292 4.263587 5.244062 6.662208 7.361576 4.213444 1.359289 6.674243 7.346103 2.995915 3.131108 2.693820 5.770855 6.821274 7.915143 7.575606 9.858664 9.684491 7.560824 9.799763 9.753482 5.730126 6.376781 7.644385 2.997087 3.299277 2.741270 9.971804 8.383652 8.386161 5.406986 0.000000 4.986429 4.213663 1.359251 6.663546 7.362713 6.675495 7.346566 6.683119 8.931395 4.245949 5.236093 4.264264 5.244380 5.730672 7.643481 6.374417 7.561188 9.754679 9.799648 7.576225 9.687235 9.858539 5.771724 7.914734 6.820007 2.996211 2.694957 3.132613 2.997415 2.742342 3.301829 8.387427 5.407246 9.971793 8.384079 5.394302 0.000000 H6Mo7S24(7) 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:0,-.0001,.0011;-1.5887,-.9263,1.7241;-3.1217,-1.7465,-1.7763;1.5884,-.9267,1.7241;3.1212,-1.7474,-1.7762;.0003,1.8313,1.7769;.0006,3.6261,-1.6515;1.588,.9256,-1.7232;3.1212,1.7462,1.7767;-1.5877,.9261,-1.7232;-3.1207,1.7472,1.7767;-.0003,-1.8306,-1.7761;-.0006,-3.6261,1.6515;-1.4501,2.4715,.043;-2.1889,4.7298,.6746;-3.302,3.9042,-.7982;1.4508,2.4711,.043;2.1904,4.7291,.6745;3.3032,3.9031,-.7983;2.8861,-.0005,.0002;5.1458,-.7212,.7085;5.144,.7237,-.7109;1.4503,-2.4716,-.0428;3.3008,-3.9066,.7976;2.187,-4.7302,-.6757;-1.4511,-2.4711,-.0428;-3.302,-3.9056,.7975;-2.1885,-4.7296,-.6757;-2.8862,.0004,.0001;-5.1459,-.7198,.7086;-5.1439,.7251,-.7108;4.1934,-2.3929,-1.2457;-.0008,-4.8663,1.1059;4.1934,2.3914,1.246;.0008,4.8663,-1.106;-4.1927,2.3927,1.246;-4.1941,-2.3916,-1.2458;/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 0.0492158 0.0465359 0.0274931 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 12.0234 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 -0.00289 -0.00765 -0.00288 -0.00761 -0.00541 -0.00779 -0.00372 -0.00367 -0.00369 -0.00369 -0.00809 -0.00583 0.00000 0.06820 0.06898 0.00000 0.06825 0.06903 0.00000 0.06453 0.06934 0.00000 0.06610 0.07046 0.00000 0.06600 0.07036 0.00000 0.06455 0.06946 0.00071 0.00029 0.00078 0.00059 0.00079 0.00071 -0.00000 -0.16533 -0.43786 -0.16489 -0.43570 -0.30950 -0.44585 -0.21280 -0.21036 -0.21109 -0.21141 -0.46286 -0.33401 -0.00001 3.90398 3.94879 -0.00001 3.90692 3.95167 -0.00003 3.69427 3.96957 -0.00002 3.78399 4.03368 -0.00002 3.77824 4.02771 -0.00003 3.69516 3.97631 0.53150 0.21814 0.58443 0.43889 0.58875 0.52585 -0.00000 -0.05899 -0.15624 -0.05884 -0.15547 -0.11044 -0.15909 -0.07593 -0.07506 -0.07532 -0.07544 -0.16516 -0.11918 -0.00000 1.39304 1.40902 -0.00000 1.39409 1.41005 -0.00001 1.31821 1.41644 -0.00001 1.35022 1.43932 -0.00001 1.34817 1.43719 -0.00001 1.31852 1.41885 0.18965 0.07784 0.20854 0.15661 0.21008 0.18764 -0.00000 -0.05515 -0.14605 -0.05500 -0.14533 -0.10324 -0.14872 -0.07098 -0.07017 -0.07041 -0.07052 -0.15439 -0.11141 -0.00000 1.30223 1.31717 -0.00000 1.30321 1.31813 -0.00001 1.23228 1.32411 -0.00001 1.26220 1.34549 -0.00001 1.26029 1.34350 -0.00001 1.23257 1.32635 0.17729 0.07276 0.19494 0.14640 0.19638 0.17541 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 0.005629 -0.039412 -0.032218 -0.040670 -0.033500 -0.018290 0.028812 -0.044375 0.003237 -0.045450 0.001722 -0.015950 0.035324 0.016413 -0.229565 -0.242296 0.016555 -0.257910 -0.268774 0.000739 0.434704 0.393922 0.007353 -0.286544 -0.276870 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-0.000000000469 -10036.5744823534 0.000000000389 -10036.5744824 16 12.0259 9.702044420363e+03 -4.979654772901e+04 1.700510137263e+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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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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) 0 7-A -10036.5744824 12.025877 0. 12.000197 8.723E-9 2.36E-5 6.2130689,-0.8600781,-5.3529908,0.0853848,1.8655655,0.0229801 C01 [X(H6Mo7S24)] -0.0041214 0.0000029 -0.0004455 -0.000020665 0.000000534 -0.000172758 0.000009405 0.000009295 0.000012168 0.000002393 0.000005108 0.000019625 0.000009700 -0.000008854 0.000011971 0.000003527 -0.000005841 0.000019224 -0.000015832 -0.000000606 0.000000291 0.000002850 -0.000000080 -0.000011415 0.000002817 0.000005021 0.000009906 0.000015351 -0.000012044 -0.000021737 0.000003547 -0.000004144 0.000010113 0.000014809 0.000013018 -0.000022764 -0.000003406 -0.000000350 0.000011757 0.000008523 -0.000000286 0.000015298 -0.000032142 0.000044050 0.000057118 0.000006215 -0.000003251 -0.000022971 0.000020073 -0.000010587 -0.000006529 -0.000030703 -0.000046650 0.000054361 0.000006435 0.000005024 -0.000021654 0.000019888 0.000011535 -0.000006266 -0.000005759 0.000063679 0.000017635 0.000012473 -0.000005873 0.000002046 -0.000013570 -0.000010552 0.000004273 -0.000005741 0.000022587 -0.000017873 -0.000000819 -0.000009255 0.000011842 0.000001691 0.000001693 0.000010858 -0.000003234 -0.000020173 -0.000017528 -0.000000956 0.000008133 0.000012242 0.000001021 -0.000002558 0.000010470 -0.000004116 -0.000065882 0.000019443 0.000013036 0.000007053 0.000000967 -0.000013816 0.000010229 0.000003978 -0.000002984 -0.000000927 0.000002911 0.000001199 0.000000066 0.000008578 0.000001791 -0.000001492 0.000000002 -0.000001785 0.000000068 -0.000008167 0.000001645 0.000001503 0.000000167 -0.000002864 0.000000810 0.000002415 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:.0002,-.0001,-.0021;-.96,1.5767,1.7131;-1.7695,3.1003,-1.7938;-.9214,-1.6002,1.7127;-1.6936,-3.1421,-1.7945;1.8164,.0218,1.789;3.6398,.0443,-1.6241;.9598,-1.5762,-1.7188;1.7697,-3.1,1.7877;.9212,1.5993,-1.7184;1.6939,3.1414,1.7885;-1.8152,-.0219,-1.7947;-3.6394,-.0445,1.6176;2.4533,1.4802,.0608;4.6969,2.2466,.7114;3.8701,3.3498,-.7681;2.4885,-1.4204,.0604;4.7501,-2.1323,.7108;3.9503,-3.2549,-.769;.0353,-2.886,-.0035;-.6635,-5.1545,.6985;.7931,-5.1346,-.7087;-2.4528,-1.4807,-.0671;-3.8721,-3.3488,.7609;-4.6969,-2.245,-.7191;-2.4881,1.4205,-.0667;-3.9523,3.2535,.7617;-4.75,2.1302,-.7185;-.0349,2.8858,-.0028;-.7888,5.1364,.6999;.668,5.1525,-.7072;-2.3303,-4.2223,-1.2696;-4.8748,-.0595,1.0616;2.4325,-4.1641,1.2623;4.8753,.0593,-1.0682;2.3306,4.2215,1.2634;-2.4322,4.1645,-1.2686;/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 Gaussian 16 GINC-NODE0015 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 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:.0002,-.0001,-.0021;-.96,1.5767,1.7131;-1.7695,3.1003,-1.7938;-.9214,-1.6002,1.7127;-1.6936,-3.1421,-1.7945;1.8164,.0218,1.789;3.6398,.0443,-1.6241;.9598,-1.5762,-1.7188;1.7697,-3.1,1.7877;.9212,1.5993,-1.7184;1.6939,3.1414,1.7885;-1.8152,-.0219,-1.7947;-3.6394,-.0445,1.6176;2.4533,1.4803,.0608;4.6969,2.2466,.7114;3.8701,3.3498,-.7681;2.4885,-1.4204,.0604;4.7501,-2.1323,.7108;3.9503,-3.2549,-.769;.0353,-2.886,-.0035;-.6635,-5.1545,.6985;.7931,-5.1346,-.7087;-2.4528,-1.4807,-.0671;-3.8721,-3.3488,.7609;-4.6969,-2.245,-.7191;-2.4881,1.4205,-.0667;-3.9523,3.2535,.7617;-4.75,2.1302,-.7185;-.0349,2.8858,-.0028;-.7888,5.1364,.6999;.668,5.1525,-.7072;-2.3303,-4.2223,-1.2696;-4.8748,-.0595,1.0616;2.4325,-4.1641,1.2623;4.8753,.0593,-1.0682;2.3306,4.2215,1.2634;-2.4322,4.1645,-1.2686;/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 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 2.52 2.52 2.551 2.5203 2.5203 2.5513 2.8659 2.8659 2.8861 2.8659 2.866 2.8861 2.351 2.3482 2.5141 2.5025 1.3593 2.3482 2.351 2.5025 2.5141 1.3593 2.3494 2.3494 2.5117 2.5117 1.3549 2.3509 2.3479 2.5142 2.5025 1.3593 2.3509 2.3479 2.5142 2.5025 1.3593 2.3493 2.3493 2.5118 2.5117 1.3549 2.4585 2.4879 2.9009 2.8585 2.0223 2.4585 2.4879 2.8584 2.0223 2.4753 2.4755 2.8582 2.0254 2.4879 2.4586 2.9014 2.0222 2.4879 2.4586 2.8582 2.0222 2.4753 2.4755 2.0254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 78.1568 77.7602 101.8692 102.2678 89.3123 128.7617 129.0957 90.7198 77.76 101.8694 102.2681 128.7615 89.312 90.7204 129.0955 102.27 102.27 90.0136 129.0303 129.0305 90.0136 78.1046 77.702 90.6908 89.2771 128.6973 129.0351 77.7019 90.6911 129.0351 128.6974 89.2766 128.9688 128.9689 89.9865 89.9864 120.4052 119.1846 119.1847 120.4054 120.4101 120.4099 96.796 97.3839 97.385 96.7973 98.5816 98.582 96.7777 97.3679 96.7781 97.3689 98.5796 98.5807 95.4132 95.6131 161.436 150.2631 105.4632 114.2973 79.7925 104.2536 149.9925 94.9129 80.1622 85.6784 86.3937 132.6426 106.8425 141.1897 94.6428 93.3511 83.5595 84.5171 131.6378 107.4962 130.3127 138.1121 96.8219 120.1501 95.4133 95.6134 161.4395 150.2599 105.4633 114.2969 79.793 104.2572 149.9954 94.9131 80.1618 85.6782 86.3939 132.6423 106.8428 93.3506 141.1865 94.64 131.6382 83.5593 84.5167 107.4989 138.1135 120.1501 130.3109 96.8193 95.4094 95.3696 155.898 155.804 107.3183 112.8849 78.8168 93.0123 100.3445 146.1336 78.829 131.4072 85.0742 85.1042 107.3186 146.058 100.258 92.9937 85.0858 85.0692 131.3991 134.898 102.0846 119.7036 102.1901 134.9734 95.6536 95.3792 150.3012 161.4067 106.8508 114.296 80.1555 94.6743 141.2145 93.3617 79.811 84.5324 83.5683 131.6469 105.4503 94.8984 149.9761 104.2256 132.6447 86.3674 85.6657 96.8913 130.3594 120.1464 138.0609 107.4436 95.6537 95.3793 150.3001 161.408 106.8509 114.2955 80.1548 93.3607 94.6739 141.2137 79.8113 131.6474 84.5315 83.568 105.4509 149.9768 104.2269 94.8987 86.3678 85.6662 132.6439 138.0621 107.4452 120.1462 96.8897 130.3584 95.4096 95.3692 155.8926 155.8092 107.3189 112.8847 78.8169 93.0122 100.3397 146.1293 78.8285 131.4066 85.0742 85.1034 107.3183 92.9936 146.0625 100.2629 131.3993 85.0868 85.0695 119.7035 134.9012 102.0889 102.1857 134.9705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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 -2 180.0262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.026 180.028 179.9678 179.9676 179.9729 191.0263 191.0267 190.779 191.0329 191.033 190.7788 179.9735 180.0264 179.9757 180.026 179.9738 180.028 179.0258 180.9738 179.9926 179.0284 180.9706 180.0067 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 31 179.6456 0.6198 87.1003 -88.1476 105.48 -73.5459 12.9346 -162.3133 -0.3912 -179.417 -92.9365 91.8156 -75.0704 105.9038 -167.6158 17.1363 43.2444 -135.7815 -49.301 135.4511 -136.6856 44.2886 130.7691 -44.4788 -105.4804 73.5458 -12.9347 162.3129 -179.6457 -0.6195 -87.1 88.1475 0.3908 179.417 92.9365 -91.8159 75.0702 -105.9036 167.616 -17.1365 136.6857 -44.2881 -130.7685 44.479 -43.2447 135.7814 49.301 -135.4515 107.203 -72.7896 17.1765 -162.7064 -178.6384 1.369 91.3351 -88.5478 -72.7486 107.2588 -162.7751 17.342 1.3249 -178.6677 -88.7016 91.4155 -135.4815 44.5259 134.492 -45.3909 44.4476 -135.545 -45.5789 134.5382 179.3879 0.3595 -91.7404 92.757 -105.8454 75.1261 -16.9738 167.5236 -0.5753 -179.6037 88.2963 -87.2063 73.5081 -105.5203 162.3797 -13.1229 -44.2103 136.7613 44.6613 -130.8413 135.7202 -43.3082 -135.4082 49.0892 -179.3882 -0.3588 91.742 -92.7582 105.845 -75.1256 16.9752 -167.525 -73.5078 105.5216 -162.3776 13.1222 0.5752 179.6046 -88.2945 87.2052 44.2099 -136.7607 -44.6599 130.8399 -135.7201 43.3093 135.4102 -49.09 -107.2039 72.7894 -17.1775 162.7063 178.6377 -1.3689 -91.3359 88.5479 72.7479 -107.2587 162.7743 -17.3419 -1.3256 178.6678 88.7008 -91.4154 135.4809 -44.5257 -134.4927 45.3911 -44.4487 135.5446 45.5777 -134.5385 -76.2527 -143.1796 -86.2635 161.257 163.1676 6.9774 55.5009 141.8687 85.3843 -163.9061 -164.2285 -13.9288 -62.4164 -75.4475 -141.8695 -85.3848 163.9052 164.2279 13.9334 62.4208 143.1802 86.2636 -161.2564 -6.9779 -55.5017 -163.1664 -74.7286 -142.5195 -84.7278 162.6082 18.8806 67.258 163.2137 142.519 84.7274 -162.6091 -18.8847 -67.2617 -163.214 76.2486 143.2054 -161.2331 86.29 -163.1707 -55.4408 -6.9116 -141.889 163.8865 -85.4067 62.3077 13.8194 164.2388 -76.2485 -143.2065 161.2319 -86.2909 55.4433 6.9137 163.1697 141.8891 -163.8865 85.4068 -164.2389 -62.3128 -13.8244 74.7207 142.5434 -162.5868 84.7511 -163.2251 -67.1992 -18.825 -142.5418 162.589 -84.7497 67.2018 18.8279 163.226 0.0001 -116.13 146.8097 100.7575 -47.8193 116.1299 -0.0001 -97.0605 -143.1126 68.3105 -146.8121 97.0578 -0.0025 -46.0547 165.3685 -100.7618 143.1081 46.0478 -0.0044 -148.5812 47.8197 -68.3104 -165.3707 148.5771 0.0003 -0.2962 -116.6461 -48.1928 107.5331 149.1974 115.996 -0.3538 68.0994 -136.1747 -94.5104 -113.6879 129.9623 -161.5844 -5.8586 35.8057 -152.6259 91.0243 159.4776 -44.7965 -3.1323 47.8939 -68.4559 -0.0026 155.7233 -162.6125 0.2956 116.6452 -107.5397 -149.2009 48.192 -115.9968 0.3527 136.1679 94.5066 -68.1004 -47.8947 68.4549 -155.73 162.6088 0.0018 113.6915 -129.9589 5.8562 -35.805 161.5879 152.6273 -91.0232 44.792 3.1307 -159.4763 0.2896 -115.9695 152.6239 113.6498 -47.8793 116.6167 0.3576 -91.049 -130.0231 68.4478 48.1674 -68.0917 -159.4983 161.5276 -0.0015 -149.1617 94.5792 3.1726 -35.8015 162.6694 -107.4277 136.3132 44.9066 5.9325 -155.5966 -0.0002 116.1563 -100.8068 -146.8175 47.8395 -116.1572 -0.0007 143.0362 97.0254 -68.3175 -47.8405 68.316 -148.6471 165.3422 -0.0008 100.8079 -143.0357 0.0013 -46.0095 148.6475 146.8179 -97.0256 46.0113 0.0005 -165.3424 -0.289 -116.6157 -48.1666 149.1653 107.4344 115.9709 -0.3558 68.0933 -94.5748 -136.3058 47.8805 -68.4462 0.0029 -162.6652 155.6038 -152.6235 91.0498 159.4989 -3.1692 -44.9002 -113.6508 130.0225 -161.5284 35.8035 -5.9275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00277 0.00279 0.00352 0.00358 0.00376 0.00390 0.00428 0.00428 0.00447 0.00471 0.00482 0.00541 0.00556 0.00637 0.00849 0.00871 0.00879 0.00909 0.00967 0.00990 0.01041 0.01051 0.01071 0.01166 0.01194 0.01226 0.01316 0.01511 0.01518 0.01587 0.01807 0.01814 0.01855 0.01892 0.01991 0.01994 0.02010 0.02034 0.02218 0.02504 0.02964 0.03055 0.03281 0.03762 0.03804 0.04059 0.04081 0.04135 0.04195 0.04277 0.04615 0.04956 0.05235 0.05335 0.05361 0.05571 0.05579 0.05689 0.05730 0.05737 0.05907 0.05936 0.06409 0.06468 0.06687 0.06825 0.06969 0.07033 0.07448 0.07461 0.07540 0.07634 0.07674 0.07686 0.07912 0.08079 0.08259 0.08336 0.08514 0.08735 0.08751 0.08825 0.08846 0.08862 0.09101 0.09294 0.09399 0.09539 0.09554 0.09587 0.10118 0.10297 0.14229 0.14331 0.14388 0.14591 0.14627 0.15024 0.25079 0.25079 0.25087 0.25088 0.25760 0.25774 Angle between quadratic step and forces= 54.45 degrees. 1 2 0.00049163 0.00000045 0.00000062 0.00000022 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 4.76207 4.76208 4.82061 4.76264 4.76266 4.82128 5.41570 5.41570 5.45402 5.41585 5.41587 5.45403 4.44281 4.43741 4.75105 4.72908 2.56861 4.43741 4.44281 4.72908 4.75103 2.56861 4.43972 4.43973 4.74643 4.74642 2.56032 4.44261 4.43692 4.75112 4.72897 2.56868 4.44261 4.43693 4.75112 4.72897 2.56868 4.43956 4.43955 4.74653 4.74650 2.56033 4.64597 4.70149 5.48187 5.40170 3.82160 4.64598 4.70152 5.40167 3.82159 4.67768 4.67795 5.40128 3.82749 4.70150 4.64617 5.48290 3.82135 4.70154 4.64617 5.40127 3.82134 4.67767 4.67794 3.82750 1.36409 1.35717 1.77795 1.78491 1.55879 2.24732 2.25314 1.58336 1.35717 1.77796 1.78491 2.24731 1.55879 1.58337 2.25314 1.78495 1.78495 1.57103 2.25200 2.25201 1.57103 1.36318 1.35616 1.58285 1.55818 2.24619 2.25209 1.35615 1.58286 2.25209 2.24619 1.55817 2.25093 2.25093 1.57056 1.57056 2.10147 2.08016 2.08016 2.10147 2.10155 2.10155 1.68941 1.69967 1.69969 1.68943 1.72057 1.72058 1.68909 1.69939 1.68910 1.69941 1.72054 1.72056 1.66528 1.66876 2.81759 2.62259 1.84068 1.99486 1.39264 1.81957 2.61786 1.65654 1.39909 1.49537 1.50785 2.31505 1.86475 2.46422 1.65183 1.62928 1.45839 1.47510 2.29751 1.87616 2.27439 2.41051 1.68986 2.09702 1.66528 1.66877 2.81765 2.62253 1.84068 1.99486 1.39265 1.81963 2.61791 1.65655 1.39909 1.49537 1.50786 2.31504 1.86476 1.62928 2.46417 1.65178 2.29752 1.45838 1.47510 1.87621 2.41054 2.09701 2.27435 1.68982 1.66521 1.66451 2.72093 2.71929 1.87306 1.97021 1.37561 1.62337 1.75134 2.55051 1.37583 2.29349 1.48483 1.48535 1.87306 2.54919 1.74983 1.62305 1.48503 1.48474 2.29335 2.35442 1.78171 2.08922 1.78355 2.35573 1.66947 1.66468 2.62325 2.81708 1.86490 1.99484 1.39898 1.65238 2.46466 1.62947 1.39296 1.47537 1.45854 2.29767 1.84046 1.65629 2.61758 1.81908 2.31509 1.50740 1.49515 1.69107 2.27520 2.09695 2.40962 1.87524 1.66947 1.66468 2.62323 2.81710 1.86490 1.99483 1.39896 1.62945 1.65237 2.46464 1.39297 2.29768 1.47535 1.45854 1.84047 2.61759 1.81910 1.65629 1.50740 1.49516 2.31507 2.40964 1.87527 2.09695 1.69104 2.27518 1.66521 1.66451 2.72084 2.71938 1.87307 1.97021 1.37561 1.62337 1.75126 2.55044 1.37582 2.29348 1.48482 1.48533 1.87306 1.62304 2.54927 1.74992 2.29335 1.48505 1.48474 2.08922 2.35447 1.78179 1.78348 2.35568 3.14205 3.14205 3.14208 3.14103 3.14103 3.14112 3.33404 3.33405 3.32972 3.33415 3.33415 3.32972 3.14113 3.14205 3.14117 3.14205 3.14114 3.14208 3.12459 3.15859 3.14146 3.12464 3.15853 3.14171 3.13541 0.01082 1.52019 -1.53847 1.84097 -1.28362 0.22575 -2.83290 -0.00683 -3.13142 -1.62205 1.60248 -1.31023 1.84837 -2.92545 0.29909 0.75476 -2.36983 -0.86046 2.36407 -2.38561 0.77298 2.28235 -0.77630 -1.84098 1.28362 -0.22575 2.83289 -3.13541 -0.01081 -1.52018 1.53846 0.00682 3.13142 1.62205 -1.60249 1.31022 -1.84837 2.92545 -0.29909 2.38562 -0.77297 -2.28234 0.77630 -0.75476 2.36983 0.86046 -2.36407 1.87104 -1.27042 0.29979 -2.83976 -3.11783 0.02389 1.59410 -1.54545 -1.26970 1.87202 -2.84096 0.30267 0.02312 -3.11834 -1.54813 1.59550 -2.36460 0.77712 2.34733 -0.79222 0.77576 -2.36571 -0.79550 2.34813 3.13091 0.00627 -1.60117 1.61891 -1.84735 1.31120 -0.29625 2.92384 -0.01004 -3.13468 1.54106 -1.52204 1.28296 -1.84168 2.83406 -0.22904 -0.77162 2.38693 0.77949 -2.28361 2.36876 -0.75587 -2.36332 0.85677 -3.13092 -0.00626 1.60120 -1.61894 1.84734 -1.31119 0.29627 -2.92386 -1.28295 1.84170 -2.83402 0.22903 0.01004 3.13469 -1.54103 1.52202 0.77161 -2.38692 -0.77946 2.28359 -2.36876 0.75589 2.36335 -0.85678 -1.87106 1.27042 -0.29980 2.83976 3.11782 -0.02389 -1.59411 1.54545 1.26969 -1.87202 2.84095 -0.30267 -0.02314 3.11834 1.54812 -1.59550 2.36459 -0.77712 -2.34734 0.79222 -0.77578 2.36570 0.79548 -2.34814 -1.33086 -2.49896 -1.50558 2.81447 2.84781 0.12178 0.96867 2.47608 1.49024 -2.86070 -2.86633 -0.24310 -1.08937 -1.31681 -2.47609 -1.49025 2.86069 2.86632 0.24318 1.08945 2.49897 1.50558 -2.81446 -0.12179 -0.96869 -2.84779 -1.30426 -2.48743 -1.47878 2.83805 0.32953 1.17387 2.84862 2.48743 1.47877 -2.83806 -0.32960 -1.17394 -2.84862 1.33079 2.49941 -2.81405 1.50604 -2.84787 -0.96762 -0.12063 -2.47643 2.86036 -1.49063 1.08747 0.24119 2.86651 -1.33079 -2.49942 2.81403 -1.50606 0.96767 0.12067 2.84785 2.47643 -2.86036 1.49063 -2.86651 -1.08756 -0.24128 1.30412 2.48785 -2.83768 1.47919 -2.84882 -1.17285 -0.32856 -2.48782 2.83771 -1.47916 1.17289 0.32861 2.84883 0.00000 -2.02685 2.56231 1.75855 -0.83460 2.02685 -0.00000 -1.69402 -2.49779 1.19224 -2.56235 1.69398 -0.00004 -0.80381 2.88623 -1.75863 2.49771 0.80369 -0.00008 -2.59323 0.83461 -1.19224 -2.88626 2.59316 0.00001 -0.00517 -2.03586 -0.84112 1.87681 2.60399 2.02451 -0.00618 1.18856 -2.37670 -1.64952 -1.98423 2.26827 -2.82018 -0.10225 0.62493 -2.66382 1.58867 2.78341 -0.78185 -0.05467 0.83591 -1.19478 -0.00005 2.71788 -2.83812 0.00516 2.03584 -1.87692 -2.60405 0.84111 -2.02453 0.00616 2.37658 1.64945 -1.18858 -0.83592 1.19476 -2.71800 2.83806 0.00003 1.98429 -2.26821 0.10221 -0.62492 2.82024 2.66385 -1.58865 0.78177 0.05464 -2.78339 0.00505 -2.02405 2.66379 1.98356 -0.83565 2.03535 0.00624 -1.58910 -2.26933 1.19464 0.84068 -1.18842 -2.78377 2.81919 -0.00003 -2.60336 1.65072 0.05537 -0.62485 2.83912 -1.87497 2.37911 0.78377 0.10354 -2.71567 -0.00000 2.02731 -1.75941 -2.56245 0.83496 -2.02733 -0.00001 2.49645 1.69341 -1.19237 -0.83497 1.19234 -2.59438 2.88577 -0.00001 1.75943 -2.49644 0.00002 -0.80302 2.59439 2.56246 -1.69342 0.80305 0.00001 -2.88577 -0.00504 -2.03533 -0.84067 2.60343 1.87508 2.02407 -0.00621 1.18845 -1.65064 -2.37898 0.83567 -1.19461 0.00005 -2.83904 2.71580 -2.66378 1.58912 2.78378 -0.05531 -0.78366 -1.98358 2.26932 -2.81920 0.62489 -0.10345 0.00000 0.00000 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4.920027 4.883014 6.503245 2.347923 2.502461 3.851695 4.919877 2.858457 4.827878 4.006248 4.991548 6.970456 7.360509 5.772293 8.095345 8.093953 4.991727 7.360611 6.969399 2.858230 4.008171 4.828645 0.000000 5.243962 3.705080 3.365416 6.813610 8.693431 5.842344 7.137450 7.346201 8.692946 4.613407 3.365778 5.821092 5.984179 4.928195 6.200287 5.201159 7.358119 9.138598 9.748346 8.095274 10.291722 10.487196 6.866136 9.028312 8.471829 4.157341 3.682000 5.171143 2.475318 0.000000 5.243288 4.614601 3.366446 7.347151 8.692524 5.820182 5.980468 6.810527 8.691455 3.702933 3.365317 5.841479 7.139114 4.154818 5.166134 3.675183 6.863435 8.470129 9.025580 8.094014 10.487297 10.287880 7.358545 9.748837 9.138038 4.929341 5.206774 6.203913 2.475460 2.025424 0.000000 4.986434 6.663538 7.362729 4.213677 1.359251 6.675506 7.346563 4.245965 5.236107 6.683133 8.931390 4.264265 5.244418 7.561191 9.754635 9.799671 5.730679 7.643431 6.374317 2.997434 2.742389 3.301943 2.996227 2.695009 3.132652 5.771730 7.914783 6.820056 7.576232 9.687145 9.858590 0.000000 4.990071 4.292744 5.270737 4.292754 5.270711 6.731173 8.928801 6.638807 7.343157 6.638811 7.343147 4.185836 1.354868 7.554734 9.851847 9.562701 7.554733 9.851872 9.562649 5.764794 6.620166 7.811334 3.026542 3.451957 2.824684 3.026549 3.452030 2.824731 5.764790 6.619976 7.811245 5.407243 0.000000 4.985364 6.683473 8.931296 4.245589 5.235810 4.263598 5.244039 4.213428 1.359289 6.662213 7.361574 6.674230 7.346128 5.770851 6.821165 7.915081 2.995903 3.131053 2.693791 2.997069 3.299149 2.741217 5.730113 6.376811 7.644399 7.560830 9.799791 9.753505 7.575613 9.858623 9.684581 5.394293 8.383647 0.000000 4.990681 6.639957 7.343532 6.639956 7.343532 4.185927 1.354861 4.292918 5.270841 4.292927 5.270843 6.730279 8.928888 3.026529 2.825515 3.453743 3.026531 2.825538 3.453819 5.764934 7.809217 6.615910 7.554815 9.564392 9.851797 7.554819 9.564383 9.851801 5.764948 7.809317 6.616101 8.384084 9.980751 5.406978 0.000000 4.985370 4.245597 5.235831 6.683473 8.931292 4.263587 5.244062 6.662208 7.361576 4.213444 1.359289 6.674243 7.346103 2.995915 3.131108 2.693820 5.770855 6.821274 7.915143 7.575606 9.858664 9.684491 7.560824 9.799763 9.753482 5.730126 6.376781 7.644385 2.997087 3.299277 2.741270 9.971804 8.383652 8.386161 5.406986 0.000000 4.986429 4.213663 1.359251 6.663546 7.362713 6.675495 7.346566 6.683119 8.931395 4.245949 5.236093 4.264264 5.244380 5.730672 7.643481 6.374417 7.561188 9.754679 9.799648 7.576225 9.687235 9.858539 5.771724 7.914734 6.820007 2.996211 2.694957 3.132613 2.997415 2.742342 3.301829 8.387427 5.407246 9.971793 8.384079 5.394302 0.000000 H6Mo7S24(7) 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:0,-.0001,.0011;-1.5887,-.9263,1.7241;-3.1217,-1.7465,-1.7763;1.5884,-.9267,1.7241;3.1212,-1.7474,-1.7762;.0003,1.8313,1.7769;.0006,3.6261,-1.6515;1.588,.9256,-1.7232;3.1212,1.7462,1.7767;-1.5877,.9261,-1.7232;-3.1207,1.7472,1.7767;-.0003,-1.8306,-1.7761;-.0006,-3.6261,1.6515;-1.4501,2.4715,.043;-2.1889,4.7298,.6746;-3.302,3.9042,-.7982;1.4508,2.4711,.043;2.1904,4.7291,.6745;3.3032,3.9031,-.7983;2.8861,-.0005,.0002;5.1458,-.7212,.7085;5.144,.7237,-.7109;1.4503,-2.4716,-.0428;3.3008,-3.9066,.7976;2.187,-4.7302,-.6757;-1.4511,-2.4711,-.0428;-3.302,-3.9056,.7975;-2.1885,-4.7296,-.6757;-2.8862,.0004,.0001;-5.1459,-.7198,.7086;-5.1439,.7251,-.7108;4.1934,-2.3929,-1.2457;-.0008,-4.8663,1.1059;4.1934,2.3914,1.246;.0008,4.8663,-1.106;-4.1927,2.3927,1.246;-4.1941,-2.3916,-1.2458;/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 0.0492158 0.0465359 0.0274931 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 -10036.5744823535 -10036.5744823531 0.000000000327 -10036.5744823535 -0.000000000400 -10036.5744823538 -0.000000000226 -10036.5744824 4 12.0259 9.702044421186e+03 -4.979654773266e+04 1.700510137546e+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. 12.0259 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= 1.41D+06 1.08D+03. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.98D-13 1.00D-09 XBig12= 2.16D+05 6.66D+01. 111 vectors produced by pass 2 Test12= 2.98D-13 1.00D-09 XBig12= 9.79D+03 1.26D+01. 111 vectors produced by pass 3 Test12= 2.98D-13 1.00D-09 XBig12= 3.81D+02 3.29D+00. 111 vectors produced by pass 4 Test12= 2.98D-13 1.00D-09 XBig12= 1.07D+01 4.69D-01. 111 vectors produced by pass 5 Test12= 2.98D-13 1.00D-09 XBig12= 1.96D-01 4.60D-02. 111 vectors produced by pass 6 Test12= 2.98D-13 1.00D-09 XBig12= 2.38D-03 3.98D-03. 111 vectors produced by pass 7 Test12= 2.98D-13 1.00D-09 XBig12= 2.32D-05 3.61D-04. 91 vectors produced by pass 8 Test12= 2.98D-13 1.00D-09 XBig12= 2.04D-07 2.88D-05. 28 vectors produced by pass 9 Test12= 2.98D-13 1.00D-09 XBig12= 1.14D-09 1.70D-06. 5 vectors produced by pass 10 Test12= 2.98D-13 1.00D-09 XBig12= 9.45D-12 1.66D-07. 3 vectors produced by pass 11 Test12= 2.98D-13 1.00D-09 XBig12= 7.30D-14 1.59D-08. 2 vectors produced by pass 12 Test12= 2.98D-13 1.00D-09 XBig12= 7.74D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-12 Solved reduced A of dimension 1017 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 912.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1182.534 -0.011 1125.549 0.001 -0.836 428.980 19801.797 -1.770 14049.449 0.011 -96.219 1800.445 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 -0.00621 -0.00586 -0.00621 -0.00586 -0.00403 -0.00694 -0.00623 -0.00583 -0.00623 -0.00583 -0.00409 -0.00692 0.00000 0.06895 0.06263 0.00000 0.06895 0.06264 0.00000 0.06656 0.06664 0.00000 0.06259 0.06903 0.00000 0.06259 0.06904 0.00000 0.06656 0.06663 0.00079 0.00098 0.00080 0.00098 0.00080 0.00079 0.00000 -0.35536 -0.33519 -0.35532 -0.33520 -0.23096 -0.39700 -0.35648 -0.33363 -0.35644 -0.33365 -0.23400 -0.39591 -0.00002 3.94698 3.58523 -0.00002 3.94720 3.58573 -0.00001 3.81011 3.81475 -0.00002 3.58273 3.95187 -0.00002 3.58320 3.95213 -0.00001 3.81021 3.81453 0.59030 0.73304 0.59272 0.73242 0.59273 0.59028 0.00000 -0.12680 -0.11960 -0.12679 -0.11961 -0.08241 -0.14166 -0.12720 -0.11905 -0.12719 -0.11905 -0.08350 -0.14127 -0.00001 1.40838 1.27930 -0.00001 1.40846 1.27948 -0.00000 1.35954 1.36120 -0.00001 1.27841 1.41013 -0.00001 1.27857 1.41022 -0.00000 1.35958 1.36112 0.21063 0.26157 0.21150 0.26135 0.21150 0.21062 0.00000 -0.11854 -0.11181 -0.11852 -0.11181 -0.07704 -0.13243 -0.11891 -0.11129 -0.11890 -0.11129 -0.07806 -0.13206 -0.00001 1.31657 1.19590 -0.00001 1.31664 1.19607 -0.00000 1.27092 1.27246 -0.00001 1.19507 1.31820 -0.00001 1.19523 1.31829 -0.00000 1.27095 1.27239 0.19690 0.24452 0.19771 0.24431 0.19771 0.19689 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 0.006933 -0.024768 0.031816 -0.024780 0.031796 -0.044586 -0.074734 -0.024824 0.031728 -0.024839 0.031717 -0.044668 -0.074546 -0.002912 0.103061 0.095752 -0.002906 0.102716 0.095413 0.010351 -0.655331 -0.655593 -0.002871 0.097619 0.104234 -0.002866 0.097252 0.103853 0.010351 -0.655338 -0.655579 -0.002518 0.007402 -0.002536 0.007396 -0.002532 -0.002522 0.033043 0.003791 -0.015613 0.003802 -0.015608 0.032938 0.032994 0.003437 -0.015403 0.003448 -0.015403 0.032299 0.033132 0.024665 -0.354575 -0.340091 0.024655 -0.354271 -0.339821 0.008820 0.356661 0.355939 0.024560 -0.341446 -0.356150 0.024552 -0.341153 -0.355826 0.008820 0.356629 0.355933 0.003187 -0.003909 0.003178 -0.003883 0.003175 0.003190 -0.039976 0.020977 -0.016203 0.020977 -0.016188 0.011648 0.041740 0.021387 -0.016325 0.021391 -0.016314 0.012369 0.041415 -0.021753 0.251514 0.244339 -0.021749 0.251555 0.244408 -0.019171 0.298670 0.299653 -0.021689 0.243827 0.251916 -0.021686 0.243901 0.251973 -0.019171 0.298709 0.299646 -0.000669 -0.003493 -0.000641 -0.003513 -0.000643 -0.000668 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 0.000002 0.018976 0.022893 -0.018975 -0.022914 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0.136402 0.314077 55 0.136546e+01 0.135279 0.311491 56 0.135807e+01 0.132921 0.306063 57 0.134515e+01 0.128770 0.296505 58 0.133790e+01 0.126424 0.291101 59 0.133100e+01 0.124178 0.285929 60 0.132709e+01 0.122901 0.282990 61 0.131982e+01 0.120513 0.277492 62 0.131857e+01 0.120105 0.276551 63 0.131591e+01 0.119226 0.274529 64 0.127391e+01 0.105138 0.242089 65 0.127239e+01 0.104621 0.240899 66 0.127233e+01 0.104598 0.240846 67 0.126382e+01 0.101684 0.234135 68 0.125848e+01 0.099845 0.229901 69 0.125589e+01 0.098951 0.227844 70 0.123045e+01 0.090065 0.207383 71 0.120771e+01 0.081963 0.188727 72 0.120618e+01 0.081414 0.187462 73 0.120048e+01 0.079355 0.182721 74 0.120044e+01 0.079341 0.182691 75 0.119723e+01 0.078176 0.180008 76 0.114787e+01 0.059893 0.137909 77 0.114324e+01 0.058139 0.133870 78 0.114022e+01 0.056987 0.131218 79 0.113681e+01 0.055688 0.128226 80 0.113396e+01 0.054596 0.125712 81 0.111098e+01 0.045705 0.105239 82 0.107376e+01 0.030906 0.071164 83 0.107145e+01 0.029974 0.069017 84 0.107005e+01 0.029406 0.067709 85 0.106922e+01 0.029066 0.066926 86 0.106824e+01 0.028669 0.066013 87 0.106442e+01 0.027114 0.062432 88 0.105493e+01 0.023223 0.053473 89 0.105465e+01 0.023108 0.053208 0.700000e+01 0.845098 1.945910 0.218983e+10 9.340410 21.507088 0.109373e+09 8.038910 18.510274 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0104 -0.0011 0.0105 -472.2716 -462.7139 -478.3545 0.0019 0.0007 2.3779 -1.1583 8.3994 -7.2411 0.0019 0.0007 2.3779 -0.0016 -0.1493 0.0403 -0.0004 -0.1983 0.0619 0.0000 -0.0207 0.0214 0.0004 -21204.5361 -19545.8683 -4031.3938 -0.0126 0.0291 0.0694 44.8075 0.0094 19.3084 -6839.8067 -4177.9043 -3950.4005 36.6498 -0.0010 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 7-A -10036.5744824 12.025877 0. 12.000197 4.615E-9 2.36E-5 0.1033813 0.1525134 -10036.4219689 -10036.4210247 -10036.553977 6.2131014,-0.8601186,-5.3529828,0.0853722,1.8655458,0.022984 C01 [X(H6Mo7S24)] -0.0040954 -0.0000314 -0.0004505 -0.1545002 0.001551 -0.0422634 0.0016244 -0.2845904 -0.0004591 -0.0671587 -0.0007656 -0.4622679 -0.0048838 0.0015644 0.0014706 0.0172384 -0.0371644 0.0143173 0.045438 -0.0216115 -0.0059226 0.0462153 -0.0945106 -0.0925134 -0.1026274 0.0934129 0.1367345 -0.0553047 0.1378578 -0.1352336 -0.0044724 -0.0008216 0.0018212 -0.0164354 -0.0375773 -0.0142854 0.0448965 0.0227253 -0.005926 0.0414376 0.093305 -0.0891386 0.1013933 0.0982859 -0.1388865 -0.051917 -0.1390903 -0.1352883 0.0238625 0.000533 0.0230694 0.0005203 -0.0205981 0.0002749 0.021547 0.0002641 -0.0212267 -0.0326431 0.000177 0.1825565 0.000185 -0.048978 0.0022228 0.1366334 0.0016585 -0.0946192 -0.0047578 0.0010178 0.0013883 0.0171733 -0.037702 0.0141947 0.044859 -0.0209159 -0.005498 0.0456526 -0.0935929 -0.0922344 -0.1022064 0.0921905 0.1366078 -0.0551235 0.13803 -0.1353293 -0.0043586 -0.0002481 0.0017359 -0.0163609 -0.0381029 -0.014169 0.0443415 0.0220257 -0.0055053 0.0409254 0.0924222 -0.0888604 0.1009959 0.0970423 -0.1387555 -0.0517256 -0.1392638 -0.1353891 0.0239507 0.0005538 0.0229737 0.0005395 -0.0221444 0.00027 0.0212993 0.0002624 -0.0209027 -0.0325048 0.0001711 0.1824611 0.000182 -0.0485323 0.0022194 0.1358762 0.0016451 -0.0944826 -0.3254669 0.0392232 -0.062024 0.2688894 0.1560169 0.1234469 -0.1356814 -0.0625679 0.1875762 -0.4034688 -0.3095667 -0.0573657 0.7350177 0.4354588 -0.0210352 -0.8546229 -0.5732852 0.0014182 0.5828502 0.4537336 0.0212072 -0.8075503 -0.6087512 0.0524186 0.8913546 0.5704625 -0.0323501 -0.3175089 -0.0508875 -0.0590292 -0.2804537 0.1484008 -0.1249313 -0.1371933 0.0592924 0.1875641 -0.3926921 0.2895078 -0.0577751 -0.7547847 0.4244262 0.0197465 -0.8683881 0.5524063 0.0015821 0.5735377 -0.4250073 0.0223606 0.8359723 -0.5993322 -0.0520448 0.9050409 -0.5487327 -0.0325058 0.4563516 0.0065337 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