Subroutine mswt(A,IAN,NAtoms) C Implicit Real*8(A-H,O-Z) C Dimension $ AMass(4,108), AMass1(4,18), AMass2(4,18), AMass3(4,18), $ AMass4(4,18), AMass5(4,18), AMass6(4,18), MN(4,108), MN1(4,36), $ MN2(4,36), MN3(4,36) Equivalence (AMass(1,1),AMass1(1,1)), (AMass(1,19),AMass2(1,1)), $ (AMass(1,37),AMass3(1,1)), (AMass(1,55),AMass4(1,1)), $ (AMass(1,73),AMass5(1,1)), (AMass(1,91),AMass6(1,1)), $ (MN(1,1),MN1(1,1)),(MN(1,37),MN2(1,1)),(MN(1,73),MN3(1,1)) DIMENSION A(1),IAN(NAtoms) Data MaxMas/101/, Zero/0.0d0/, One/1.0d0/ C C Masses are stored in AMass: AMass(I,J) is the mass for the Jth C most abundant isotope for atomic number I. The corresponding mass C numbers (# of protons + # of neutrons) are stored in the array MN. C The masses are from A. H. Wapstra and K. Bos, Atomic and C Nuclear Data Tables, 1977, 19, 185. The isotopic abundances from C the 1981-82 CRC tables were used. Masses of atoms after Kr were C also taken from CRC. For those atoms without tabulated natural C abundances, the isotopes of longest lifetime were selected. C The following commons blocks borrowed from Gaussian90. C Data AMass1/ C H-1 H-2 H-3 $ 1.007825037D0, 2.014101787D0, 3.016049286D0, 0.0, C HE-4 HE-3 $ 4.00260325D0, 3.016029297D0, 0.0, 0.0, C LI-7 LI-6 $ 7.0160045D0, 6.0151232D0, 0.0, 0.0, C BE-9 $ 9.0121825D0, 0.0, 0.0, 0.0, C B-11 B-10 $ 11.0093053D0, 10.0129380D0, 0.0, 0.0, C C-12 C-13 $ 12.000000000D0, 13.003354839D0, 0.0, 0.0, C N-14 N-15 $ 14.003074008D0, 15.000108978D0, 0.0, 0.0, C O-16 O-18 O-17 $ 15.99491464D0, 17.99915939D0, 16.9991306D0, 0.0, C F-19 $ 18.99840325D0, 0.0, 0.0, 0.0, C NE-20 NE-22 NE-21 $ 19.9924391D0, 21.9913837D0, 20.9938453D0, 0.0, C NA-23 $ 22.9897697D0, 0.0, 0.0, 0.0, C MG-24 MG-26 MG-25 $ 23.9850450D0, 25.9825954D0, 24.9858392D0, 0.0, C AL-27 $ 26.9815413D0, 0.0, 0.0, 0.0, C SI-28 SI-29 SI-30 $ 27.9769284D0, 28.9764964D0, 29.9737717D0, 0.0, C P-31 $ 30.9737634D0, 0.0, 0.0, 0.0, C S-32 S-34 S-33 S-36 $ 31.9720718D0, 33.96786774D0, 32.9714591D0, 35.9670790D0, C CL-35 CL-37 $ 34.968852729D0, 36.965902624D0, 0.0, 0.0, C AR-40 AR-36 AR-38 $ 39.9623831D0, 35.967545605D0, 37.9627322D0, 0.0/ Data AMass2 / C K-39 K-41 K-40 $ 38.9637079D0, 40.9618254D0, 39.9639988D0, 0.0, C CA-40 CA-44 CA-42 CA-48 $ 39.9625907D0, 43.9554848D0, 41.9586218D0, 47.952532D0, C SC-45 $ 44.9559136D0, 0.0, 0.0, 0.0, C TI-48 TI-46 TI-47 TI-49 $ 47.9479467D0, 45.9526327D0, 46.9517649D0, 48.9478705D0, C V-51 V-50 $ 50.9439625D0, 49.9471613D0, 0.0, 0.0, C CR-52 CR-53 CR-50 CR-54 $ 51.9405097D0, 52.9406510D0, 49.9460463D0, 53.9388822D0, C MN-55 $ 54.9380463D0, 0.0, 0.0, 0.0, C FE-56 FE-54 FE-57 FE-58 $ 55.9349393D0, 53.9396121D0, 56.9353957D0, 57.9332778D0, C CO-59 $ 58.9331978D0, 0.0, 0.0, 0.0, C NI-58 NI-60 NI-62 NI-61 $ 57.9353471D0, 59.9307890D0, 61.9283464D0, 60.9310586D0, C CU-63 CU-65 $ 62.9295992D0, 64.9277924D0, 0.0, 0.0, C ZN-64 ZN-66 ZN-68 ZN-67 $ 63.9291454D0, 65.9260352D0, 67.9248458D0, 66.9271289D0, C GA-69 GA-71 $ 68.9255809D0, 70.9247006D0, 0.0, 0.0, C GE-74 GE-72 GE-70 GE-73 $ 73.9211788D0, 71.9220800D0, 69.9242498D0, 72.9234639D0, C AS-75 $ 74.9215955D0, 0.0, 0.0, 0.0, C SE-80 SE-78 SE-82 SE-76 $ 79.9165205D0, 77.9173040D0, 81.916709D0, 75.9192066D0, C BR-79 BR-81 $ 78.9183361D0, 80.916290D0, 0.0, 0.0, C KR-84 KR-86 KR-82 KR-83 $ 83.9115064D0, 85.910614D0, 81.913483D0, 82.914134D0/ Data AMass3/ C RB-85 $ 84.9117d0, 0.0, 0.0, 0.0, C Sr-88 Sr-84 Sr-86 Sr-87 $ 87.9056d0, 83.9134d0, 85.9094d0, 86.9089d0, C Y-89 $ 88.9054d0, 0.0, 0.0, 0.0, C Zr-90 Zr-91 Zr-92 Zr-94 $ 89.9043d0, 90.9053d0, 91.9046d0, 93.9061d0, C Nb-93 $ 92.9060d0, 0.0, 0.0, 0.0, C Mo-98 Mo-92 Mo-95 Mo-96 $ 97.9055d0, 91.9063d0, 94.90584d0, 95.9046d0, C Tc-?? $ 0.0d0, 0.0, 0.0, 0.0, C Ru-102 Ru-99 Ru-100 Ru-104 $ 101.9037d0, 98.9061d0, 99.9030d0, 103.9055d0, C Rh-103 $ 102.9048d0, 0.0, 0.0, 0.0, C Pd-106 Pd-104 Pd-105 Pd-108 $ 105.9032d0, 103.9036d0, 104.9046d0, 107.90389d0, C Ag-107 Ag-109 $ 106.90509d0, 108.9047d0, 0.0, 0.0, C Cd-114 Cd-110 Cd-111 Cd-112 $ 113.9036d0, 109.9030d0, 110.9042d0, 111.9028d0, C In-115 In-113 $ 114.9041d0, 112.9043d0, 0.0, 0.0, C Sn-118 Sn-116 Sn-117 Sn-119 $ 117.9018d0, 115.9021d0, 116.9031d0, 118.9034d0, C Sb-121 Sb-123 $ 120.9038d0, 122.9041d0, 0.0, 0.0, C Te-130 Te-125 Te-126 Te-128 $ 129.9067d0, 124.9044d0, 125.9032d0, 127.9047d0, C I-127 $ 126.9004d0, 0.0, 0.0, 0.0, C Xe-132 Xe-129 Xe-131 Xe-134 $ 131.9042d0, 128.9048d0, 130.9051d0, 133.9054d0/ C Data AMass4/ C Cs-134 $ 133.9051d0, 0.0, 0.0, 0.0, C Ba-138 Ba-134 Ba-135 Ba-136 $ 137.9050d0, 133.9043d0, 134.9056d0, 135.9044d0, C La-139 La-138 $ 138.9061d0, 137.9068d0, 0.0, 0.0, C Ce-140 Ce-138 Ce-142 $ 139.9053d0, 137.9057d0, 141.9090d0, 0.0, C Pr-141 $ 140.9074d0, 0.0, 0.0, 0.0, C Nd-142 Nd-143 Nd-144 Nd-146 $ 141.9075d0, 142.9096d0, 143.9099d0, 145.9127d0, C Pm-?? $ 0.0, 0.0, 0.0, 0.0, C Sm-152 Sm-147 Sm-149 Sm-154 $ 151.9195d0, 146.9146d0, 148.9169d0, 153.9220d0, C Eu-153 Eu-151 $ 152.9209d0, 150.9196d0, 0.0, 0.0, C Gd-158 Gd-156 Gd-157 Gd-160 $ 157.9241d0, 155.9221d0, 156.9339d0, 159.9271d0, C Tb-159 Tb-151 $ 158.9250d0, 150.9230d0, 0.0, 0.0, C Dy-164 Dy-161 Dy-162 Dy-163 $ 163.9288d0, 160.9266d0, 161.9265d0, 162.9284d0, C Ho-165 $ 164.9303d0, 0.0, 0.0, 0.0, C Er-166 Er-167 Er-168 Er-170 $ 165.9304d0, 166.9320d0, 167.9324d0, 169.9355d0, C Tm-169 $ 168.9344d0, 0.0, 0.0, 0.0, C Yb-174 Yb-171 Yb-172 Yb-173 $ 173.9390d0, 170.9365d0, 171.9366d0, 172.9383d0, C Lu-175 $ 174.9409d0, 0.0, 0.0, 0.0, C Hf-180 Hf-177 Hf-178 Hf-179 $ 179.9468d0, 176.9435d0, 177.9439d0, 178.9460d0/ C Data AMass5/ C Ta-181 Ta-180 $ 180.9480d0, 179.9415d0, 0.0d0, 0.0d0, C W-184 W-182 W-183 W-186 $ 183.9510d0, 181.9483d0, 182.9503d0, 185.9543d0, C Re-187 Re-185 $ 186.9560d0, 184.9530d0, 0.0d0, 0.0d0, C Os-190 Os-188 Os-189 $ 189.9586d0, 187.9560d0, 188.9586d0, 0.0d0, C Ir-193 Ir-191 $ 192.9633d0, 190.9609d0, 0.0d0, 0.0d0, C Pt-195 Pt-194 Pt-196 Pt-198 $ 194.9648d0, 193.9628d0, 195.9650d0, 197.9675d0, C Au-197 $ 196.9666d0, 0.0, 0.0d0, 0.0d0, C Hg-202 Hg-199 Hg-200 Hg-201 $ 201.9706d0, 198.9683d0, 199.9683d0, 200.9703d0, C Tl-205 Tl-203 $ 204.9745d0, 202.9723d0, 0.0d0, 0.0d0, C Pb-208 Pb-204 Pb-206 Pb-207 $ 207.9766d0, 203.9730d0, 205.9745d0, 206.9759d0, C Bi-209 Bi-211 $ 208.9804d0, 210.9873d0, 0.0d0, 0.0d0, C Po-209 Po-206 Po-207 Po-208 $ 208.9825d0, 205.9805d0, 206.9816d0, 207.9813d0, C At-211 $ 210.9875d0, 0.0, 0.0d0, 0.0d0, C Rn-222 Rn-210 Rn-211 Rn-212 $ 222.0175d0, 209.9897d0, 210.9906d0, 211.9907d0, C Fr-223 Fr-212 Fr-221 $ 223.0198d0, 211.9960d0, 221.0142d0, 0.0, C Ra-226 $ 226.0254d0, 0.0, 0.0, 0.0, C Ac-227 $ 227.0278d0, 0.0, 0.0, 0.0, C Th-232 Th-228 Th-229 Th-230 $ 232.0382d0, 228.0287d0, 229.0316d0, 230.0331d0/ C Data AMass6/ C Pa-231 Pa-234 $ 231.0359d0, 234.0430d0, 0.0, 0.0, C U-238 U-234 U-235 U-236 $ 238.0508d0, 234.0409d0, 235.0439d0, 236.0457d0, C Np-237 Np-236 $ 237.0480d0, 236.0466d0, 0.0, 0.0, C Pu-242 Pu-239 Pu-240 $ 242.0587d0, 239.0522d0, 240.0540d0, 0.0, C Am-243 Am-241 $ 243.0614d0, 241.0567d0, 0.0, 0.0, C Cm-246 Cm-245 $ 246.0674d0, 245.0653d0, 0.0, 0.0, C Bk-247 $ 247.0702d0, 0.0, 0.0, 0.0, C Cf-249 Cf-250 $ 249.0748d0, 250.0766d0, 0.0, 0.0, C Es-252 Es-253 Es-254 $ 252.0829d0, 253.0847d0, 254.0881d0, 0.0, C Fm-252 Fm-250 Fm-254 $ 252.0827d0, 250.0795d0, 254.0870d0, 0.0, C Md-255 $ 255.0906d0, 0.0, 0.0, 0.0, $ 28*0.0d0/ C Data MN1/ 1, 2, 3, 0, 4, 3, 0, 0, 7, 6, 0, 0, $ 9, 0, 0, 0, 11, 10, 0, 0, 12, 13, 0, 0, $ 14, 15, 0, 0, 16, 18, 17, 0, 19, 0, 0, 0, $ 20, 22, 21, 0, 23, 0, 0, 0, 24, 26, 25, 0, $ 27, 0, 0, 0, 28, 29, 30, 0, 31, 0, 0, 0, $ 32, 34, 33, 36, 35, 37, 0, 0, 40, 36, 38, 0, $ 39, 41, 40, 0, 40, 44, 42, 48, 45, 0, 0, 0, $ 48, 46, 47, 49, 51, 50, 0, 0, 52, 53, 50, 54, $ 55, 0, 0, 0, 56, 54, 57, 58, 59, 0, 0, 0, $ 58, 60, 62, 61, 63, 65, 0, 0, 64, 66, 68, 67, $ 69, 71, 0, 0, 74, 72, 70, 73, 75, 0, 0, 0, $ 80, 78, 82, 76, 79, 81, 0, 0, 84, 86, 82, 83/ C Data MN2/85, 0, 0, 0, 88, 84, 86, 87, 89, 0, 0, 0, $ 90, 91, 92, 94, 93, 0, 0, 0, 98, 92, 95, 96, $ 0, 0, 0, 0, 102, 99,100,104, 103, 0, 0, 0, $ 106,104,105,108, 107,109, 0, 0, 114,110,111,112, $ 115,113, 0, 0, 118,116,117,119, 121,123, 0, 0, $ 130,125,126,128, 127, 0, 0, 0, 132,129,131,134, $ 134, 0, 0, 0, 138,134,135,136, 139,138, 0, 0, $ 140,138,142, 0, 141, 0, 0, 0, 142,143,144,146, $ 0, 0, 0, 0, 152,147,149,154, 153,151, 0, 0, $ 158,156,157,160, 159,151, 0, 0, 164,161,162,163, $ 165, 0, 0, 0, 166,167,168,170, 169, 0, 0, 0, $ 174,171,172,173, 175, 0, 0, 0, 180,177,178,179/ Data MN3/ $ 181,180, 0, 0, 184,182,183,186, 187,185, 0, 0, $ 190,188,189, 0, 193,191, 0, 0, 195,194,196,198, $ 197, 0, 0, 0, 202,199,200,201, 205,203, 0, 0, $ 208,204,206,207, 209,211, 0, 0, 209,206,207,208, $ 211, 0, 0, 0, 222,211,210,212, 223,212,221, 0, $ 226, 0, 0, 0, 227, 0, 0, 0, 232,228,229,230, $ 231,234, 0, 0, 238,234,235,236, 237,236, 0, 0, $ 242,239,240, 0, 243,241, 0, 0, 246,245, 0, 0, $ 247, 0, 0, 0, 249,250, 0, 0, 252,253,254, 0, $ 252,250,254, 0, 255, 0, 0, 0, 28*0/ C N3 = 3 * NATOMS C DO 200 I=1,N3 IA = (I-1)/3 + 1 IIAN = IAN(IA) AMSI = AMASS(1,IIAN) SQAMSI = DSQRT(AMSI) C DO 100 J=1,I JA = (J-1)/3 + 1 JIAN = IAN(JA) AMSJ = AMASS(1,JIAN) SQAMSJ = DSQRT(AMSJ) C NNDX = I*(I-1)/2 + J A(NNDX) = A(NNDX) / ( SQAMSI * SQAMSJ ) C 100 CONTINUE C 200 CONTINUE C RETURN END C