Gaussian 16 GINC-GATCHAN60 IROCA Ru2a ES64L-G16RevA.03 4-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 198 C1[X(C31H29Cl2N3ORuS)] C1[X(C31H29Cl2N3ORuS)] RB3LYP Gen FOpt #P b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt freq 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:17.078,5.1866,8.5444;17.8547,6.1183,10.6557;16.3993,4.2598,6.4307;19.241,5.0144,7.9567;20.0202,3.9789,8.6735;16.9267,3.3288,9.4719;15.0894,5.3697,9.2993;16.5823,7.0821,7.8334;19.603,4.788,6.2195;20.5709,4.857,6.0756;19.1458,5.479,5.6968;19.2938,3.9032,5.9333;20.1466,6.5151,8.1833;21.0651,6.3929,7.8661;20.1567,6.7503,9.1341;19.7177,7.2345,7.6734;17.6976,2.2285,9.3501;18.4171,2.2514,8.7316;17.5005,1.0857,10.0654;18.0806,.3428,9.9514;16.4316,1.0139,10.9732;16.2935,.2397,11.5061;15.6081,2.0755,11.0673;14.8539,2.0378,11.6437;15.8594,3.2441,10.3135;15.0753,4.5079,10.5231;14.1408,4.2793,10.7535;15.4632,5.0113,11.2831;14.9339,6.8055,9.5736;15.4243,7.0439,10.4003;13.9769,7.0197,9.7085;15.4666,7.5809,8.4345;14.8838,8.7625,8.003;14.079,9.0688,8.4038;15.4689,9.4895,7.001;15.0876,10.3195,6.7376;16.6108,9.0236,6.3691;17.041,9.524,5.6867;17.1109,7.7434,6.7991;17.842,7.356,6.3311;12.5611,5.1113,8.7166;14.0127,4.8865,8.3159;14.1644,5.3382,7.4475;14.1438,3.9162,8.1686;11.7555,4.08,9.2052;12.2159,2.7454,9.4858;13.1414,2.5592,9.3782;11.4,1.7297,9.8958;11.7535,.8575,10.0239;10.0002,1.9855,10.1332;9.1253,.9768,10.4584;9.4568,.0939,10.5695;7.7766,1.2171,10.628;7.1948,.4957,10.8395;7.2554,2.5016,10.4923;6.3217,2.6087,10.6289;8.0168,3.6893,10.1594;7.6314,4.8502,9.9605;6.7193,5.0464,10.1383;8.4024,5.846,9.5151;8.0193,6.702,9.3678;9.8188,5.6429,9.253;10.6514,6.63,8.7274;10.3033,7.4986,8.5651;11.9793,6.3655,8.4376;12.5116,7.046,8.0428;10.3531,4.3212,9.4812;9.5006,3.2891,9.9143; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1390866.1.llarga3d.q/Gau-35290.inp" -scrdir="/sgetmp/1390866.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/trans_mer-2a/b_svpd_cl/Ru2a_svpd_cl_opt.chk nproc=24 #P b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt 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=8,24=10,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 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=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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=1,40=1/1,7 99/9=1/99 Ru2a 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 102 35 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 -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 -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 /aplic/Gaussian/g16_a03/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 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4349 2.4057 2.248 2.0819 2.1349 2.0843 1.481 1.7889 1.7673 1.3491 1.3618 1.4969 1.47 1.5361 1.362 1.3366 0.981 0.9797 0.98 0.9795 0.9796 0.9806 0.949 1.3624 0.9494 1.4042 0.95 1.3468 0.95 1.4132 1.502 0.9892 0.9907 0.9903 0.99 1.4773 1.3865 0.9498 1.3692 0.9506 1.3858 0.9492 1.4401 0.9506 1.5226 1.3969 1.4105 0.9905 0.9901 1.4395 1.4495 0.9501 1.3658 0.9498 1.4427 1.3743 1.413 0.9496 1.3804 0.9506 1.3928 0.9497 1.4496 1.2393 1.5562 0.9497 1.3359 0.9494 1.4546 1.3943 1.4437 0.9497 1.3846 0.9499 1.407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 3 3 3 3 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 4 6 7 8 4 6 7 8 6 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 87.0794 88.7599 87.5784 91.3548 90.7011 91.5577 94.6417 89.0556 96.7803 102.0771 81.4527 161.1242 79.6941 115.6749 117.2765 113.2361 105.9606 105.1919 97.3719 130.249 112.8152 116.9296 104.3859 104.3753 113.5472 114.1249 109.6154 110.6477 112.1644 128.3091 118.9687 109.4658 109.5401 109.5182 109.416 109.3877 109.4993 109.4586 109.4886 109.402 109.554 109.4662 109.4578 118.1848 123.6469 118.1683 120.3292 119.4971 120.1738 120.9951 118.054 120.9508 119.7716 120.3877 119.8407 121.3599 116.3006 121.9075 111.4311 109.4107 109.3255 109.343 109.2764 107.9861 109.7912 109.8163 109.3048 108.2342 109.8014 109.8786 116.328 121.2709 122.395 119.9768 120.0455 119.9776 119.668 120.4848 119.8472 121.6017 116.6681 121.7303 122.248 118.9147 118.8373 122.2046 118.1913 119.1966 116.9534 108.0913 108.1012 108.024 108.0566 107.2316 124.6238 120.1156 115.2566 118.1141 123.841 118.0448 120.0668 119.8127 120.1205 121.7643 118.7619 119.2564 119.2042 121.5506 119.2452 119.5507 120.9433 119.506 117.2509 125.5496 117.1996 129.8642 109.0443 120.8114 117.5316 124.9068 117.5617 119.4013 121.1963 119.4024 123.4021 117.3689 119.1237 119.5392 121.0885 119.3723 121.6025 119.2152 119.1822 118.705 121.5178 119.7331 123.3631 120.676 115.9456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A140 A141 A142 A143 2 4 2 4 1 1 1 1 3 7 3 7 4 2 4 2 -1 -1 -2 -2 177.7805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6578 180.0541 181.6494 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 2 2 2 3 3 3 6 6 6 8 8 8 5 5 5 9 9 9 13 13 13 2 2 3 3 4 4 7 7 8 8 2 2 2 3 3 3 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 62 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 26 29 42 26 29 42 26 29 42 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 57 70.6769 -163.0849 -50.8451 -109.3771 16.861 129.1008 -17.7249 108.5133 -139.2469 161.4386 -72.3232 39.9166 9.5284 128.4544 -109.8675 136.7677 -104.3063 17.3718 -109.9325 8.9935 130.6716 -106.9195 74.0241 70.8825 -108.1738 -20.0091 160.9346 165.3432 -13.7131 162.5198 -16.5365 -60.5992 59.4891 -179.9286 119.3909 -120.5208 0.0615 28.5098 148.5981 -90.8196 -152.4183 -32.33 88.2523 -73.016 115.7526 109.1663 -62.0651 -160.3187 28.4499 17.1132 -154.1182 14.2753 -156.956 171.8813 51.9101 -68.1955 -57.2383 -177.2095 62.6849 50.9315 -69.0397 170.8547 -176.9401 62.9556 -56.9962 55.8188 -64.2855 175.7627 -52.9918 -173.0961 66.9521 -2.4229 177.6066 176.6015 -3.369 -178.1173 -5.5228 2.6905 175.285 -39.2126 -160.2488 81.6833 -152.5226 86.4411 -31.6268 82.7427 -38.2935 -156.3614 -75.4178 165.6913 45.0815 37.8986 -80.9923 158.3979 162.0818 43.1908 -77.4189 -174.0072 -51.9143 63.8488 69.6957 -168.2115 -52.4484 -57.0303 65.0626 -179.1743 8.0151 -172.856 -179.8434 -0.7145 176.1297 -3.8815 5.4161 -174.5951 -179.0686 0.9504 0.9608 -179.0201 -177.7257 2.2329 2.2934 -177.748 177.1566 -2.83 -2.8848 177.1286 0.3801 -171.7969 -179.6065 8.2166 31.6532 152.729 -89.2714 -155.7962 -34.7204 83.2792 -37.2517 143.6301 83.2414 -95.8768 -157.8234 23.0584 176.621 -3.4969 -4.3037 175.5784 -177.0961 2.9415 2.7859 -177.1765 -178.5468 1.4699 1.4909 -178.4924 -5.8023 174.2089 174.2144 -5.7744 -103.0989 134.7733 19.0683 84.2914 -37.8364 -153.5414 5.2714 -175.4909 177.8094 -2.9529 177.6325 -2.4799 4.7947 -175.3177 3.5153 -176.3778 -175.7555 4.3514 -0.5855 176.9904 178.7209 -3.7033 176.921 -3.0637 -2.9722 177.0431 175.5217 0.9221 -4.463 -179.0627 2.8755 -177.1581 177.4491 -2.5845 -178.9206 -0.4021 6.3418 -175.1397 179.052 -0.889 -0.9816 179.0774 -179.3928 0.6539 0.6662 -179.287 176.3685 2.5309 -3.5848 -177.4224 7.7334 -172.2685 -179.0517 0.9463 -6.0156 175.4014 179.4896 0.9066 178.3484 -1.7244 -1.6535 178.2736 176.8103 0.5807 -3.2625 -179.4921 3.0926 -176.9132 179.2595 -0.7463 178.8507 1.2305 2.4537 -175.1665 -2.9346 177.1778 177.0596 -2.828 1.9277 -179.4483 179.479 -1.8969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Berny optimization. local minimum Step number 17 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00352 0.00491 0.00565 0.00732 0.00854 0.00947 0.01055 0.01128 0.01203 0.01295 0.01411 0.01478 0.01531 0.01553 0.01606 0.01737 0.01750 0.01792 0.01817 0.01853 0.01887 0.01940 0.01951 0.02003 0.02020 0.02078 0.02085 0.02109 0.02165 0.02190 0.02200 0.02223 0.02231 0.02247 0.02263 0.02295 0.02344 0.02361 0.02382 0.02389 0.02393 0.02408 0.02463 0.02495 0.02518 0.02896 0.02982 0.03115 0.03420 0.03464 0.03533 0.04208 0.04608 0.04831 0.05093 0.05388 0.05409 0.05664 0.06113 0.06239 0.06349 0.06424 0.06622 0.07140 0.07343 0.08933 0.08996 0.09060 0.09205 0.09778 0.09811 0.09902 0.11216 0.12050 0.12488 0.13248 0.13339 0.14526 0.14949 0.15227 0.15580 0.15769 0.15806 0.15909 0.15983 0.15992 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16019 0.16041 0.16054 0.16163 0.16234 0.16774 0.17144 0.17731 0.18572 0.21244 0.21884 0.22037 0.22163 0.22192 0.22253 0.22567 0.22576 0.22715 0.22788 0.22865 0.23466 0.24202 0.24276 0.24541 0.24666 0.24777 0.25043 0.25949 0.26723 0.27049 0.28176 0.28730 0.30030 0.30539 0.30832 0.32767 0.33183 0.33302 0.34614 0.35844 0.36522 0.37596 0.37935 0.38538 0.38931 0.40365 0.40417 0.41126 0.41362 0.42204 0.43267 0.43447 0.44034 0.45730 0.45962 0.46364 0.47212 0.47331 0.47494 0.48501 0.48798 0.49087 0.49382 0.49408 0.49495 0.49649 0.49794 0.49907 0.50182 0.50342 0.50583 0.51212 0.51319 0.51393 0.51450 0.51549 0.52194 0.52933 0.55664 0.55999 0.56407 0.57488 0.57552 0.57578 0.57656 0.57695 0.57711 0.57725 0.57738 0.57746 0.57755 0.57772 0.57785 0.57815 0.57846 0.57863 0.57959 0.75885 0.83230 -5.85264274e-08 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 R67 R68 R69 R70 R71 R72 R73 R74 R75 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 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 4.67050 4.60912 4.28989 3.93341 4.10669 3.93272 2.85236 3.43907 3.43269 2.53834 2.56513 2.80139 2.80237 2.83924 2.57260 2.53834 2.07462 2.07245 2.06948 2.07497 2.07162 2.07476 2.06007 2.63466 2.06155 2.63219 2.06410 2.63947 2.06118 2.63263 2.84932 2.07904 2.07701 2.07684 2.07872 2.84369 2.63253 2.06251 2.63974 2.06326 2.63366 2.06162 2.63198 2.05557 2.85388 2.68110 2.65286 2.07092 2.06627 2.72228 2.71017 2.05629 2.57660 2.06560 2.71298 2.65639 2.70016 2.06511 2.63616 2.06441 2.63652 2.06510 2.65699 2.71640 2.70325 2.06518 2.57568 2.06517 2.71628 2.65384 2.70114 2.06497 2.62841 2.06443 2.70215 1.52586 1.55582 1.54627 1.60538 1.56412 1.57130 1.64625 1.56735 1.69623 1.77549 1.41351 2.81142 1.39910 2.06022 2.02462 1.95604 1.81100 1.84371 1.73089 2.23126 1.96652 2.08176 1.80110 1.77798 1.97193 1.97195 1.96900 1.95765 1.96059 2.24819 2.06671 1.85249 1.94736 1.84866 1.95489 1.95299 1.90461 1.87430 1.84148 1.91840 1.95357 1.95497 1.91707 2.01863 2.13052 2.13312 2.08116 2.08058 2.12144 2.11097 2.06944 2.10277 2.11648 2.08432 2.08236 2.11974 2.03252 2.12990 1.93543 1.95433 1.86671 1.94003 1.86789 1.89539 1.86546 1.96028 1.91367 1.90147 1.87822 1.94133 2.02261 2.12136 2.13917 2.07984 2.09055 2.11280 2.10628 2.06515 2.11163 2.12211 2.07509 2.08594 2.14690 2.02765 2.10852 2.14037 2.07104 2.07174 2.01677 1.85421 1.86026 1.91947 1.96697 1.83396 2.14337 2.08530 2.05439 2.08130 2.12630 2.07551 2.09323 2.12152 2.06838 2.13599 2.06393 2.08319 2.07799 2.10652 2.09867 2.09082 2.10202 2.09034 2.09719 2.10914 2.07686 2.13069 2.07962 2.07287 2.06586 2.11432 2.10300 2.10307 2.11655 2.06356 2.13097 2.07972 2.07243 2.08130 2.10447 2.09741 2.13180 2.07089 2.08042 2.09844 2.10053 2.08422 2.08586 2.09874 2.09858 3.08998 3.07213 3.12048 3.17232 1.36289 -2.75547 -0.78493 -1.75759 0.40724 2.37778 -0.18713 1.97770 -2.33494 2.95970 -1.15866 0.81189 0.31361 2.34855 -1.81654 2.49340 -1.75485 0.36325 -1.80492 0.23001 2.34811 -1.91478 1.32028 1.17296 -1.87516 -0.39117 2.84389 2.82007 -0.22805 2.73462 -0.31351 -1.03833 1.00947 3.11302 2.08051 -2.15488 -0.05132 0.52119 2.56899 -1.61064 -2.64849 -0.60069 1.50286 -1.24927 2.02933 1.93858 -1.06600 -2.78134 0.49727 0.37627 -2.62831 0.29061 -2.71397 3.13885 1.00482 -1.06571 -0.85539 -2.98942 1.22324 1.04182 -1.09221 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0.00000 -0.00003 0.00004 0.00001 4.67052 4.60909 4.29002 3.93346 4.10661 3.93267 2.85234 3.43909 3.43275 2.53835 2.56512 2.80136 2.80238 2.83923 2.57258 2.53837 2.07461 2.07246 2.06949 2.07497 2.07163 2.07475 2.06006 2.63465 2.06155 2.63220 2.06410 2.63947 2.06119 2.63264 2.84933 2.07904 2.07701 2.07684 2.07872 2.84368 2.63254 2.06252 2.63972 2.06326 2.63368 2.06163 2.63196 2.05557 2.85387 2.68113 2.65286 2.07094 2.06628 2.72229 2.71019 2.05630 2.57660 2.06560 2.71298 2.65638 2.70016 2.06511 2.63617 2.06441 2.63649 2.06509 2.65699 2.71638 2.70324 2.06518 2.57569 2.06517 2.71626 2.65383 2.70114 2.06497 2.62841 2.06445 2.70215 1.52583 1.55570 1.54624 1.60541 1.56418 1.57136 1.64624 1.56736 1.69620 1.77549 1.41353 2.81146 1.39911 2.06023 2.02468 1.95601 1.81100 1.84366 1.73088 2.23132 1.96648 2.08174 1.80113 1.77802 1.97190 1.97196 1.96899 1.95762 1.96062 2.24819 2.06670 1.85242 1.94735 1.84869 1.95486 1.95305 1.90463 1.87430 1.84145 1.91840 1.95356 1.95502 1.91706 2.01863 2.13053 2.13311 2.08115 2.08058 2.12144 2.11097 2.06944 2.10277 2.11648 2.08432 2.08236 2.11975 2.03254 2.12987 1.93545 1.95434 1.86675 1.94001 1.86788 1.89536 1.86547 1.96025 1.91368 1.90147 1.87822 1.94134 2.02261 2.12138 2.13915 2.07984 2.09054 2.11281 2.10629 2.06516 2.11162 2.12210 2.07509 2.08595 2.14689 2.02763 2.10854 2.14039 2.07103 2.07173 2.01678 1.85419 1.86027 1.91947 1.96700 1.83392 2.14338 2.08530 2.05438 2.08129 2.12630 2.07552 2.09324 2.12151 2.06838 2.13599 2.06394 2.08319 2.07802 2.10651 2.09866 2.09080 2.10202 2.09036 2.09719 2.10916 2.07683 2.13071 2.07959 2.07288 2.06587 2.11432 2.10298 2.10308 2.11654 2.06356 2.13097 2.07972 2.07244 2.08131 2.10447 2.09740 2.13180 2.07089 2.08042 2.09843 2.10053 2.08423 2.08588 2.09874 2.09857 3.09001 3.07207 3.12043 3.17232 1.36293 -2.75535 -0.78480 -1.75750 0.40741 2.37796 -0.18696 1.97794 -2.33469 2.95977 -1.15851 0.81204 0.31371 2.34867 -1.81644 2.49359 -1.75464 0.36344 -1.80472 0.23024 2.34832 -1.91470 1.32032 1.17306 -1.87510 -0.39114 2.84388 2.82016 -0.22801 2.73492 -0.31325 -1.03827 1.00957 3.11310 2.08052 -2.15483 -0.05130 0.52114 2.56897 -1.61069 -2.64847 -0.60064 1.50289 -1.24926 2.02926 1.93857 -1.06610 -2.78129 0.49722 0.37604 -2.62863 0.29060 -2.71407 3.13940 1.00546 -1.06510 -0.85478 -2.98872 1.22391 1.04238 -1.09156 3.12106 3.12885 1.04246 -1.02346 0.86322 -1.22318 2.99410 -1.00748 -3.09387 1.12340 0.14540 -3.04129 -3.09505 0.00145 3.05291 -0.13641 -0.00412 3.08974 -0.73069 -2.90870 1.30013 -2.63674 1.46844 -0.60592 1.40308 -0.77492 -2.84928 -1.21448 2.98428 0.81651 0.70598 -1.37843 2.73698 2.95522 0.87080 -1.29697 -3.10484 -0.97111 0.97806 1.14365 -3.00580 -1.05663 -1.10714 1.02659 2.97576 0.10714 -3.04529 3.12751 -0.02492 3.03351 -0.09176 0.03596 -3.08931 -3.13637 0.00008 -0.04282 3.09363 3.14089 0.00100 -0.00597 3.13732 3.13101 -0.00355 -0.00889 3.13974 0.00522 -3.08597 -3.12948 0.06252 0.62355 2.80964 -1.40657 -2.56606 -0.37998 1.68700 -0.66560 2.48695 1.35733 -1.77331 -2.84436 0.30819 3.13648 -0.00417 -0.01668 3.12586 -3.13515 0.02275 0.00741 -3.11788 3.11882 -0.01265 -0.00641 -3.13789 -0.01724 3.10729 3.13425 -0.02440 -1.63655 2.54809 0.50822 1.51439 -0.58415 -2.62402 -0.07689 3.08230 3.05535 -0.06865 -3.09124 0.06342 0.05933 -3.06919 -0.03509 3.11952 3.08920 -0.03937 0.02915 -3.11421 -3.09574 0.04408 3.13610 0.00598 0.00749 -3.12263 -3.13198 0.02278 0.02093 -3.10750 0.01040 -3.12852 3.13868 -0.00024 3.12278 -0.01715 -0.00606 3.13720 -3.14064 0.00407 0.00366 -3.13482 3.13805 -0.00148 -0.00043 -3.13995 3.13371 -0.00484 -0.00584 3.13880 0.00109 -3.13633 3.13965 0.00224 0.00855 -3.13471 -3.13011 0.00982 3.13500 -0.00730 -0.00233 3.13855 3.12943 0.00030 -0.01286 3.14120 -0.02372 3.12101 3.10546 -0.03299 -3.13172 0.01163 0.02191 -3.11792 -0.00785 3.12060 3.13691 -0.01782 -0.01657 3.12669 3.12326 -0.01666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001719 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.822797e-08 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 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4715 2.439 2.2701 2.0815 2.1732 2.0811 1.5094 1.8199 1.8165 1.3432 1.3574 1.4824 1.4829 1.5025 1.3614 1.3432 1.0978 1.0967 1.0951 1.098 1.0963 1.0979 1.0901 1.3942 1.0909 1.3929 1.0923 1.3967 1.0907 1.3931 1.5078 1.1002 1.0991 1.099 1.1 1.5048 1.3931 1.0914 1.3969 1.0918 1.3937 1.091 1.3928 1.0878 1.5102 1.4188 1.4038 1.0959 1.0934 1.4406 1.4342 1.0881 1.3635 1.0931 1.4356 1.4057 1.4289 1.0928 1.395 1.0924 1.3952 1.0928 1.406 1.4375 1.4305 1.0928 1.363 1.0928 1.4374 1.4044 1.4294 1.0927 1.3909 1.0925 1.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 3 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 4 6 7 8 4 6 7 8 6 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 87.4255 89.1418 88.5946 91.9814 89.6175 90.029 94.3229 89.8028 97.1867 101.7283 80.9882 161.0827 80.1625 118.0418 116.0019 112.0726 103.7626 105.6366 99.1727 127.8418 112.673 119.276 103.1956 101.8705 112.9832 112.9843 112.8153 112.1651 112.3336 128.8117 118.4137 106.1399 111.5755 105.9204 112.0071 111.8978 109.1262 107.3896 105.5093 109.9163 111.9314 112.0113 109.8402 115.659 122.0696 122.2186 119.2416 119.2084 121.5494 120.9498 118.5704 120.4798 121.2653 119.4229 119.3107 121.4521 116.4548 122.0344 110.8922 111.975 106.9546 111.1557 107.0221 108.5978 106.8831 112.3159 109.645 108.946 107.6141 111.2302 115.8868 121.545 122.5652 119.166 119.7796 121.0544 120.6809 118.3246 120.9878 121.5879 118.894 119.5155 123.0082 116.1756 120.8095 122.6342 118.6619 118.7018 115.5523 106.2386 106.5853 109.9778 112.6989 105.0781 122.806 119.4789 117.7077 119.25 121.8279 118.918 119.9334 121.5539 118.5095 122.3833 118.2546 119.3578 119.0601 120.6945 120.2452 119.7952 120.4369 119.7677 120.1601 120.8446 118.9952 122.0797 119.1532 118.7669 118.3653 121.1413 120.4929 120.4969 121.2696 118.2335 122.0958 119.159 118.7414 119.2497 120.5772 120.1728 122.1429 118.6534 119.1995 120.2315 120.3515 119.4169 119.5112 120.2489 120.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A140 A141 A142 2 4 2 1 1 1 3 7 3 4 2 4 -1 -1 -2 177.043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.02 178.7902 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 2 2 2 3 3 3 6 6 6 8 8 8 5 5 5 9 9 9 13 13 13 2 2 3 3 4 4 7 7 8 8 2 2 2 3 3 3 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 26 29 42 26 29 42 26 29 42 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 78.0877 -157.8767 -44.973 -100.7026 23.3331 136.2368 -10.7216 113.3141 -133.7822 169.5783 -66.3861 46.5176 17.9686 134.5618 -104.08 142.8612 -100.5456 20.8125 -103.4144 13.1788 134.537 -109.7087 75.6466 67.2059 -107.4389 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 42 45 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center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this 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3.29929 3.30080 3.32017 3.33095 3.35276 3.39068 3.40263 3.41715 3.42462 3.43718 3.45524 3.61072 3.67396 3.74781 3.79824 3.81437 3.83782 45.32498 1-A. 4.6480 3.9365 0.1466 6.0927 -236.3195 -218.0542 -284.7041 -22.3691 -18.2030 -3.1648 10.0398 28.3051 -38.3449 -22.3691 -18.2030 -3.1648 -95.9512 6.2230 -3.4890 -35.2571 94.7970 86.1870 -46.5456 -5.9699 2.7833 -8.6614 -21222.2385 -6241.8917 -2010.4290 -460.3809 -374.2104 -149.0803 -3.0373 -107.5468 -12.3199 -4882.8813 -4503.5958 -1560.6955 -108.7753 -94.3970 9.7094 C31H29Cl2N3ORuS 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 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 0 634.3922000000001 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0.1531206 0.0517668 0.0427579 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 761 761 761 761 761 MxSgAt= 68 MxSgA2= 68. 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 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 757 757 757 757 757 MxSgAt= 68 MxSgA2= 68. 1 1.82864773e+00 1.54872929e+00 5.76726923e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 44 17 17 16 8 7 7 7 6 1 1 1 6 1 1 1 6 1 6 1 6 1 6 1 6 6 1 1 6 1 1 6 6 1 6 1 6 1 6 1 6 6 1 1 6 6 1 6 1 6 6 1 6 1 6 1 6 6 1 6 1 6 6 1 6 1 6 6 -0.001316261 0.003371018 -0.002696582 0.001308212 0.002743176 0.004188719 -0.001426134 -0.002865451 -0.005777569 -0.015872568 -0.001075586 0.002283897 0.015517934 -0.022696328 0.010900177 -0.010738844 -0.004686052 0.009532683 -0.012516822 -0.021848295 -0.005067724 0.000754459 -0.005049120 -0.001240560 -0.017192159 0.014357995 0.080824672 0.108424312 0.007522068 -0.008259187 -0.054744952 0.076433979 -0.057562703 -0.039187889 -0.097552352 -0.026444964 -0.042862958 -0.061829950 -0.014238944 0.102671682 -0.019693982 -0.036467243 -0.004619957 0.021399252 0.107529370 -0.049594995 0.079787514 -0.055910823 -0.099899957 0.007626199 0.075589511 0.111879085 0.013205588 -0.096495813 -0.097678278 0.092941730 0.035442246 0.092167749 -0.114256529 -0.019074975 0.050271532 0.089262595 -0.089788581 -0.021920043 -0.121562129 0.081375765 0.085225145 0.046025979 -0.088646312 -0.117640645 -0.001006540 0.089595082 0.016528179 -0.002575135 0.000431878 0.039366055 -0.022603053 -0.096688792 -0.094284121 -0.022533813 0.024204302 0.042814961 0.050250892 0.070486175 0.029936220 -0.045486147 -0.079114096 0.052842337 0.019759089 0.079202922 -0.093545202 0.023143292 0.014803071 0.011598942 0.007117154 -0.010863657 0.110634657 -0.058714192 -0.044062812 -0.124160204 0.046684159 0.064838110 0.066354534 -0.104441322 0.019799531 -0.059275576 0.128645893 -0.041275031 -0.057666994 -0.110722605 0.120281416 0.067977078 0.074187269 -0.108622798 -0.117771867 0.094837077 0.055286764 0.112916674 -0.063273267 -0.066873113 0.010012008 0.009079779 -0.007918684 -0.029830818 0.047699412 0.101141500 0.019463741 0.045024181 -0.080578366 0.020801209 -0.090615750 -0.013006861 -0.019300767 -0.011885269 0.016724278 -0.126682398 0.025070815 0.013613885 0.142113755 -0.029756346 -0.019585097 -0.058677737 0.147500901 -0.018420233 0.053969102 -0.135914267 0.021544072 0.011925096 0.008115155 -0.014420159 -0.051555524 0.109692238 -0.008145661 0.052420957 -0.138573690 0.017144851 0.080516038 0.121151547 -0.032856907 -0.091358115 -0.110067529 0.032869384 0.133371134 0.010795166 -0.019231140 -0.148292977 0.018053621 0.021430710 0.132183508 -0.284966415 0.026607913 0.032318595 0.143107512 -0.041331083 -0.145143003 0.034051354 0.024935081 0.107461336 -0.093093400 0.005154803 -0.056766296 0.135421056 -0.023742218 -0.025204573 -0.017532815 0.005894437 0.055170393 -0.122341711 0.023645275 -0.055677793 0.135202866 -0.026948136 -0.078870105 -0.107155741 0.063822151 0.082587481 0.104654838 -0.061122071 0.009814609 0.015355779 -0.009769758 -0.042042176 0.037096641 0.011124021 0.284966415 0.069937214 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -2850.74827837279 -2850.74827992003 -0.000001547241 -2850.74827992578 -0.000000005752 -2850.74827994117 -0.000000015385 -2850.74827994189 -0.000000000729 -2850.74827994230 -0.000000000402 -2850.74827994279 -0.000000000495 -2850.74827994219 0.000000000597 -2850.74827994 8 2.770418356409e+03 -1.767172895090e+04 6.545957745469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 38068304 LenY= 37454432 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT74752.400S Sun May 4 14:34:59 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.310515 -0.649688 -0.716776 0.451641 -0.501785 -0.188313 -0.524399 -0.176299 0.203572 -0.023981 -0.009876 0.030296 0.195325 -0.020068 0.046842 -0.033469 0.283263 -0.049875 0.085402 -0.103701 0.179967 -0.101289 0.110151 -0.122493 -0.045840 0.471760 -0.066837 0.015883 0.519787 0.018587 -0.079977 -0.068842 0.109092 -0.114061 0.177983 -0.097019 0.093899 -0.100897 0.248201 -0.070784 -0.134676 0.377760 0.030405 0.007962 0.121931 0.064082 -0.157646 0.099013 -0.130785 0.099077 0.040204 -0.128957 0.154169 -0.110346 0.062495 -0.124894 0.248084 -0.010842 -0.139501 0.104430 -0.133007 0.075853 0.062147 -0.136951 0.125480 -0.163018 0.022300 -0.010670 -0.00000 -101.42104 -101.41894 -88.97747 -19.08388 -14.38856 -14.38530 -14.37114 -10.25835 -10.25155 -10.24735 -10.23559 -10.23428 -10.23104 -10.22793 -10.22470 -10.22434 -10.22327 -10.21825 -10.21360 -10.21104 -10.21097 -10.21074 -10.20956 -10.20930 -10.20924 -10.20885 -10.20581 -10.20563 -10.20540 -10.20527 -10.20501 -10.20481 -10.20440 -10.20413 -10.20362 -10.20317 -10.20299 -10.20287 -9.37035 -9.36816 -8.05296 -7.13600 -7.13393 -7.13186 -7.13148 -7.12949 -7.12937 -6.02109 -6.02023 -6.01647 -2.99332 -1.83566 -1.83337 -1.82834 -1.00164 -0.98200 -0.96597 -0.94479 -0.89770 -0.85771 -0.83647 -0.82582 -0.81174 -0.80930 -0.80676 -0.78702 -0.78429 -0.77586 -0.75390 -0.74117 -0.73160 -0.72157 -0.71907 -0.71702 -0.70610 -0.69902 -0.66376 -0.65885 -0.64613 -0.63847 -0.63416 -0.62995 -0.62320 -0.61686 -0.60536 -0.59096 -0.55628 -0.55266 -0.53549 -0.53112 -0.52978 -0.52543 -0.51902 -0.51742 -0.50277 -0.49632 -0.49407 -0.48843 -0.48034 -0.47593 -0.46844 -0.46141 -0.45670 -0.45397 -0.45335 -0.45245 -0.44637 -0.44399 -0.44075 -0.43549 -0.43395 -0.43032 -0.42546 -0.42448 -0.42014 -0.41204 -0.41097 -0.40679 -0.40370 -0.40261 -0.39371 -0.39185 -0.38970 -0.38486 -0.38389 -0.38096 -0.37461 -0.37147 -0.36969 -0.36204 -0.35651 -0.34645 -0.33615 -0.33112 -0.32213 -0.31678 -0.31417 -0.31216 -0.30453 -0.29035 -0.28764 -0.27440 -0.27246 -0.27005 -0.26560 -0.26094 -0.25622 -0.25153 -0.24857 -0.24529 -0.24177 -0.21500 -0.21009 -0.18707 -0.18040 -0.07731 -0.06594 -0.04691 -0.04552 -0.04115 -0.02690 -0.02399 -0.01481 -0.00349 0.00916 0.03267 0.03777 0.04569 0.04722 0.05194 0.05496 0.06116 0.06317 0.06654 0.07076 0.07724 0.07967 0.08303 0.08525 0.09097 0.09293 0.09671 0.10029 0.10229 0.10661 0.10900 0.11226 0.11577 0.11729 0.11770 0.12209 0.12601 0.12838 0.13264 0.13648 0.13895 0.14535 0.15010 0.15298 0.15486 0.16070 0.16253 0.16727 0.17135 0.17726 0.18081 0.18781 0.19342 0.19481 0.20303 0.20645 0.20943 0.21686 0.22141 0.22702 0.22867 0.23538 0.24120 0.24436 0.24648 0.24736 0.25174 0.25639 0.25936 0.26394 0.26759 0.27135 0.27497 0.27650 0.27949 0.28446 0.28717 0.29124 0.29330 0.29751 0.29882 0.30304 0.30666 0.31064 0.31605 0.32172 0.32358 0.32475 0.32648 0.33283 0.33391 0.33814 0.33988 0.34370 0.34685 0.34964 0.35446 0.36098 0.36753 0.37211 0.38133 0.38543 0.39038 0.39323 0.40027 0.40750 0.41047 0.41123 0.41810 0.41982 0.42311 0.42933 0.43236 0.43449 0.43614 0.43922 0.44195 0.44391 0.44699 0.45140 0.45327 0.46112 0.46433 0.46592 0.46812 0.47057 0.47162 0.47571 0.47967 0.48379 0.48792 0.49257 0.49613 0.50041 0.50152 0.50539 0.50859 0.51392 0.52060 0.53156 0.53325 0.53955 0.54201 0.54335 0.54654 0.55207 0.55628 0.56230 0.56272 0.57049 0.57370 0.57589 0.59088 0.59346 0.59615 0.60092 0.60252 0.60544 0.60824 0.61455 0.62280 0.62349 0.62563 0.63038 0.63490 0.63639 0.63806 0.64037 0.64202 0.64572 0.64753 0.65079 0.65643 0.65887 0.66132 0.66903 0.67015 0.67211 0.67567 0.67753 0.67816 0.68149 0.68487 0.68605 0.69036 0.69337 0.69628 0.70178 0.70413 0.70846 0.71187 0.71747 0.71868 0.71949 0.72060 0.72470 0.72814 0.73340 0.73595 0.73707 0.74105 0.74254 0.74407 0.74871 0.75030 0.75939 0.76004 0.76458 0.76642 0.76824 0.77005 0.77852 0.78737 0.79013 0.79589 0.79744 0.80023 0.80076 0.80432 0.81411 0.82054 0.82772 0.83292 0.83578 0.83889 0.84518 0.84750 0.85229 0.85453 0.86495 0.87229 0.87726 0.88346 0.89302 0.90318 0.90905 0.91529 0.92175 0.93609 0.94326 0.95196 0.95696 0.96192 0.96658 0.97276 0.97779 0.98520 0.99634 0.99922 1.00787 1.01977 1.02351 1.03737 1.04550 1.05607 1.06087 1.06342 1.07211 1.08062 1.08963 1.09199 1.09995 1.10743 1.10934 1.11114 1.11931 1.12706 1.13395 1.14068 1.14462 1.14939 1.15486 1.16304 1.16563 1.17341 1.17732 1.18112 1.18463 1.18841 1.19300 1.19587 1.19813 1.20164 1.20464 1.20806 1.21342 1.22191 1.22521 1.22868 1.23020 1.23458 1.23718 1.24266 1.24323 1.24386 1.24901 1.25191 1.25475 1.26815 1.27148 1.27904 1.28048 1.28214 1.29072 1.29693 1.30673 1.31587 1.31705 1.32085 1.32595 1.32877 1.33391 1.34002 1.34606 1.35592 1.36051 1.36447 1.36869 1.37722 1.38124 1.39444 1.40345 1.41379 1.42684 1.43572 1.44521 1.46210 1.47543 1.48643 1.49180 1.50268 1.50682 1.52089 1.52340 1.52604 1.53648 1.55522 1.56439 1.57428 1.59100 1.59231 1.60788 1.62610 1.62956 1.63740 1.64257 1.64916 1.65244 1.65562 1.66117 1.66840 1.67404 1.67793 1.68009 1.68583 1.69080 1.69722 1.69990 1.70116 1.70849 1.71238 1.71350 1.71738 1.72163 1.73330 1.73380 1.73722 1.74214 1.74802 1.74924 1.75185 1.75454 1.75544 1.76056 1.76240 1.76412 1.76672 1.77061 1.77170 1.77413 1.77825 1.78075 1.78526 1.79159 1.79359 1.79586 1.80987 1.81175 1.81696 1.82231 1.82597 1.83477 1.83912 1.85017 1.85423 1.86568 1.86867 1.87402 1.88197 1.88748 1.89173 1.89527 1.90767 1.91054 1.91832 1.92465 1.93145 1.93612 1.93956 1.94302 1.94542 1.95024 1.96311 1.96360 1.96650 1.97134 1.97778 1.97925 1.98781 1.98856 1.99204 1.99476 2.00126 2.00518 2.01082 2.01406 2.01520 2.01868 2.02374 2.03009 2.03504 2.04284 2.04897 2.05567 2.06192 2.06461 2.07192 2.07759 2.08008 2.08696 2.09308 2.09750 2.10329 2.10769 2.11329 2.11831 2.12385 2.12835 2.13539 2.14730 2.15004 2.16038 2.16578 2.17583 2.18137 2.18737 2.18944 2.19627 2.20621 2.21071 2.21465 2.21922 2.22734 2.22815 2.24868 2.25980 2.26183 2.27315 2.27727 2.28780 2.29465 2.29945 2.30119 2.31090 2.32399 2.32952 2.34287 2.34406 2.35937 2.37026 2.37681 2.37731 2.38581 2.39509 2.40088 2.40975 2.41526 2.41921 2.42136 2.42911 2.43213 2.43715 2.44187 2.45134 2.45456 2.46313 2.48209 2.48498 2.49603 2.50546 2.50869 2.51326 2.52246 2.54632 2.57030 2.58004 2.58854 2.58986 2.59902 2.59998 2.61746 2.61903 2.62306 2.62889 2.63776 2.64310 2.66263 2.67839 2.68937 2.69053 2.69228 2.70083 2.70581 2.70951 2.71175 2.72272 2.72374 2.73165 2.73712 2.74092 2.74739 2.76060 2.76480 2.76764 2.77136 2.77776 2.78648 2.79548 2.80655 2.80882 2.81668 2.83024 2.84327 2.86024 2.89005 2.90060 2.90321 2.90851 2.91056 2.92027 2.93010 2.94357 2.94831 2.96698 2.96880 2.97226 2.98692 2.99167 3.00497 3.02136 3.02699 3.03308 3.04778 3.06828 3.06900 3.08322 3.09533 3.11392 3.12370 3.14535 3.17949 3.18994 3.19455 3.32704 3.34199 3.36516 3.36960 3.47717 3.57039 3.60216 3.62225 3.64494 45.31138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.281208 -0.648976 -0.702672 0.473555 -0.507513 -0.191946 -0.491195 -0.181133 -0.014857 0.043028 0.050769 0.119379 -0.025719 0.043451 0.129308 0.041314 0.144718 0.076076 0.005024 -0.001133 0.071965 -0.001853 0.000750 -0.014165 -0.026631 0.297032 0.017080 0.082545 0.307897 0.092057 0.006012 -0.038015 0.008783 -0.007972 0.068924 0.003579 0.015215 -0.001883 0.141696 0.008449 -0.083025 0.207425 0.083431 0.096443 0.093788 -0.061214 -0.014314 -0.015085 -0.029247 0.068639 -0.038485 -0.028418 0.043084 -0.014223 -0.037988 -0.027722 0.063290 -0.008644 -0.027210 -0.010628 -0.029071 0.073503 -0.041870 -0.032909 -0.007111 -0.033843 0.066539 0.070717 -0.00000 1.59487951e+00 1.69955960e+00 5.14109440e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0538 4.3198 0.1307 5.9255 -235.5946 -224.2471 -290.3930 -24.0243 -16.7884 -3.6946 14.4837 25.8312 -40.3148 -24.0243 -16.7884 -3.6946 -126.5794 20.1834 -5.1711 -26.4688 81.7264 35.1474 -47.4068 -3.2232 11.4082 -6.8101 -20977.1101 -6408.6583 -2068.6689 -412.1943 -490.4105 -219.5254 -43.4511 -62.5743 -11.3758 -4905.4515 -4517.0578 -1618.5170 -45.2114 -110.6597 16.0150 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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) 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Gaussian 16 GINC-GATCHAN60 IROCA Ru2a ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3238,-.1721,-.0713;-2.7224,-.2316,-2.5098;-2.0333,-.2009,2.3502;-4.4682,-.8684,.1929;-4.7727,-2.3295,-.0324;-1.4516,-2.0577,-.1994;-.2743,.4275,-.475;-2.5406,1.8969,-.0134;-5.23,-.5113,1.8066;-6.2518,-.9097,1.7566;-5.2181,.5625,2.0294;-4.6219,-1.0386,2.5491;-5.6185,.0422,-.8782;-6.6235,-.3624,-.6996;-5.2771,-.1468,-1.9027;-5.5626,1.1166,-.6591;-1.9376,-3.2232,.2585;-2.9628,-3.1946,.6279;-1.197,-4.4035,.2115;-1.639,-5.3255,.5921;.0877,-4.379,-.3261;.6931,-5.2867,-.3763;.5904,-3.1651,-.8001;1.5942,-3.0936,-1.2207;-.2016,-2.0212,-.7273;.2538,-.6964,-1.2847;1.3496,-.6592,-1.3752;-.1842,-.6019,-2.2883;-.4692,1.6681,-1.2637;-.8835,1.3664,-2.2359;.4737,2.2097,-1.43;-1.4884,2.5435,-.5862;-1.3802,3.932,-.552;-.5175,4.4099,-1.0196;-2.3705,4.6898,.0775;-2.3035,5.7791,.1078;-3.4327,4.0192,.6811;-4.224,4.5569,1.2055;-3.4724,2.6283,.6198;-4.2699,2.0717,1.1072;1.943,1.1378,.5616;.523,.67,.7752;-.0338,1.4156,1.354;.4657,-.2489,1.3651;3.044,.2443,.5146;2.9128,-1.1696,.7577;1.9381,-1.5756,1.0206;3.9804,-2.0143,.6825;3.8465,-3.0814,.878;5.2959,-1.5359,.3633;6.4064,-2.3926,.2701;6.2662,-3.4635,.4365;7.6724,-1.8876,-.0272;8.5251,-2.5668,-.0969;7.8574,-.52,-.2324;8.8517,-.1289,-.4618;6.7763,.3747,-.1462;6.9384,1.7893,-.3433;7.9375,2.1711,-.5677;5.8778,2.6402,-.2492;6.0142,3.7147,-.395;4.5561,2.1558,.0416;3.4538,3.0183,.1566;3.6041,4.0948,.0439;2.184,2.513,.4149;1.3458,3.2058,.5197;4.3552,.754,.2353;5.4727,-.1341,.1505; Ru2a 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 102 35 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 221.7600000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "/users/iroca/tfm/complexes/trans_mer-2a/b_svpd_cl/Ru2a_svpd_cl_opt.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 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4715 2.439 2.2701 2.0815 2.1732 2.0811 1.5094 1.8199 1.8165 1.3432 1.3574 1.4824 1.4829 1.5025 1.3614 1.3432 1.0978 1.0967 1.0951 1.098 1.0963 1.0979 1.0901 1.3942 1.0909 1.3929 1.0923 1.3967 1.0907 1.3931 1.5078 1.1002 1.0991 1.099 1.1 1.5048 1.3931 1.0914 1.3969 1.0918 1.3937 1.091 1.3928 1.0878 1.5102 1.4188 1.4038 1.0959 1.0934 1.4406 1.4342 1.0881 1.3635 1.0931 1.4356 1.4057 1.4289 1.0928 1.395 1.0924 1.3952 1.0928 1.406 1.4375 1.4305 1.0928 1.363 1.0928 1.4374 1.4044 1.4294 1.0927 1.3909 1.0925 1.4299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 3 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 4 6 7 8 4 6 7 8 6 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 87.4255 89.1418 88.5946 91.9814 89.6175 90.029 94.3229 89.8028 97.1867 101.7283 80.9882 161.0827 80.1625 118.0418 116.0019 112.0726 103.7626 105.6366 99.1727 127.8418 112.673 119.276 103.1956 101.8705 112.9832 112.9843 112.8153 112.1651 112.3336 128.8117 118.4137 106.1399 111.5755 105.9204 112.0071 111.8978 109.1262 107.3896 105.5093 109.9163 111.9314 112.0113 109.8402 115.659 122.0696 122.2186 119.2416 119.2084 121.5494 120.9498 118.5704 120.4798 121.2653 119.4229 119.3107 121.4521 116.4548 122.0344 110.8922 111.975 106.9546 111.1557 107.0221 108.5978 106.8831 112.3159 109.645 108.946 107.6141 111.2302 115.8868 121.545 122.5652 119.166 119.7796 121.0544 120.6809 118.3246 120.9878 121.5879 118.894 119.5155 123.0082 116.1756 120.8095 122.6342 118.6619 118.7018 115.5523 106.2386 106.5853 109.9778 112.6989 105.0781 122.806 119.4789 117.7077 119.25 121.8279 118.918 119.9334 121.5539 118.5095 122.3833 118.2546 119.3578 119.0601 120.6945 120.2452 119.7952 120.4369 119.7677 120.1601 120.8446 118.9952 122.0797 119.1532 118.7669 118.3653 121.1413 120.4929 120.4969 121.2696 118.2335 122.0958 119.159 118.7414 119.2497 120.5772 120.1728 122.1429 118.6534 119.1995 120.2315 120.3515 119.4169 119.5112 120.2489 120.2398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A140 A141 A142 A143 2 4 2 4 1 1 1 1 3 7 3 7 4 2 4 2 -1 -1 -2 -2 177.043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.02 178.7902 181.7606 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 2 2 2 3 3 3 6 6 6 8 8 8 5 5 5 9 9 9 13 13 13 2 2 3 3 4 4 7 7 8 8 2 2 2 3 3 3 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 62 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 26 29 42 26 29 42 26 29 42 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 57 78.0877 -157.8767 -44.973 -100.7026 23.3331 136.2368 -10.7216 113.3141 -133.7822 169.5783 -66.3861 46.5176 17.9686 134.5618 -104.08 142.8612 -100.5456 20.8125 -103.4144 13.1788 134.537 -109.7087 75.6466 67.2059 -107.4389 -22.4122 162.943 161.5784 -13.0664 156.6821 -17.9627 -59.4918 57.8383 178.3632 119.2045 -123.4654 -2.9405 29.862 147.1921 -92.2831 -151.7474 -34.4173 86.1076 -71.5782 116.2722 111.0726 -61.077 -159.359 28.4914 21.5587 -150.5909 16.6507 -155.4989 179.8427 57.5717 -61.0605 -49.0104 -171.2814 70.0864 59.6917 -62.5793 178.7886 179.2437 59.7004 -58.6701 49.4303 -70.113 171.5165 -57.7535 -177.2968 64.3327 8.3375 -174.2498 -177.3284 0.0842 174.9156 -7.8145 -0.2373 177.0325 -41.8689 -166.6605 74.4872 -151.0739 84.1346 -34.7178 80.3887 -44.4028 -163.2552 -69.5788 170.9923 46.7881 40.4526 -78.9763 156.8196 169.326 49.8971 -74.3071 -177.9031 -55.6487 56.0331 65.5181 -172.2275 -60.5456 -63.4437 58.8107 170.4926 6.1408 -174.4758 179.1906 -1.426 173.7969 -5.2674 2.0557 -177.0086 -179.7007 0.0047 -2.4575 177.2478 179.9596 0.0561 -0.3421 179.7543 179.3942 -0.2024 -0.5098 179.8936 0.2988 -176.8177 -179.3057 3.5777 35.7289 160.9825 -80.5855 -147.0185 -21.7649 96.6671 -38.1424 142.4811 77.762 -101.6145 -162.9771 17.6464 179.7075 -0.2379 -0.9508 179.1039 -179.6326 1.3027 0.4231 -178.6416 178.6951 -0.727 -0.3666 -179.7887 -0.9829 178.0393 179.5828 -1.395 -93.7743 145.9871 29.1092 86.7663 -33.4724 -150.3502 -4.4062 176.6065 175.053 -3.9343 -177.1171 3.633 3.4019 -175.8479 -2.01 178.7357 176.9941 -2.2602 1.6702 -178.4335 -177.3683 2.528 179.6902 0.3475 0.4335 -178.9092 -179.4513 1.3027 1.197 -178.0491 0.5964 -179.2511 179.8344 -0.013 178.9206 -0.9825 -0.3489 179.748 -179.9467 0.2331 0.2077 -179.6126 179.7975 -0.0838 -0.0228 -179.9041 179.5476 -0.2794 -0.3351 179.8379 0.0609 -179.6992 179.8885 0.1283 0.4924 -179.6045 -179.3403 0.5628 179.6229 -0.418 -0.1322 179.8269 179.301 0.0159 -0.739 179.9759 -1.3568 178.8231 177.9311 -1.889 -179.4352 0.6676 1.2556 -178.6416 -0.4525 178.7934 179.7291 -1.025 -0.9498 179.1479 178.9474 -0.955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00134 0.00227 0.00258 0.00432 0.00462 0.00641 0.00722 0.00848 0.00935 0.01004 0.01166 0.01246 0.01474 0.01553 0.01594 0.01626 0.01649 0.01692 0.01711 0.01746 0.01832 0.01886 0.01984 0.02014 0.02040 0.02095 0.02185 0.02244 0.02272 0.02313 0.02348 0.02433 0.02473 0.02479 0.02489 0.02517 0.02533 0.02561 0.02581 0.02619 0.02650 0.02673 0.02700 0.02708 0.02741 0.02802 0.02845 0.02873 0.02893 0.02982 0.03016 0.03064 0.03355 0.03483 0.03752 0.03856 0.03939 0.03969 0.04130 0.04243 0.04269 0.04375 0.04436 0.05225 0.05427 0.05951 0.07093 0.07256 0.07805 0.07933 0.07993 0.08174 0.08700 0.08952 0.09195 0.09692 0.09738 0.10619 0.10649 0.10741 0.10983 0.11035 0.11252 0.11319 0.11406 0.11450 0.11479 0.11535 0.11915 0.11968 0.12010 0.12024 0.12167 0.12219 0.12232 0.12360 0.12645 0.12924 0.13224 0.13715 0.13772 0.13971 0.14166 0.14562 0.14617 0.15325 0.15656 0.17399 0.17561 0.18269 0.18343 0.18747 0.19240 0.19377 0.19438 0.19641 0.19695 0.19724 0.19829 0.19984 0.20089 0.20174 0.20269 0.20552 0.20663 0.20858 0.21365 0.22381 0.24459 0.24975 0.25702 0.26537 0.26675 0.27465 0.27765 0.28183 0.28527 0.28847 0.29824 0.30138 0.30946 0.31116 0.32209 0.33263 0.33767 0.34000 0.34176 0.34517 0.34634 0.34756 0.34788 0.34882 0.35247 0.35336 0.35392 0.35640 0.35675 0.35689 0.35709 0.35776 0.35846 0.35854 0.35879 0.35965 0.35979 0.36039 0.36177 0.36323 0.36338 0.36363 0.36784 0.37148 0.37824 0.38052 0.38799 0.39009 0.39609 0.40110 0.40421 0.41831 0.43238 0.44169 0.44471 0.45162 0.45727 0.46713 0.47541 0.47947 0.48703 0.49072 0.49112 0.49396 0.50265 0.51192 0.52744 0.54015 0.54141 0.54427 Angle between quadratic step and forces= 73.69 degrees. 1 2 0.00049762 0.00000032 0.00000031 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 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 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 4.67050 4.60912 4.28989 3.93341 4.10669 3.93272 2.85236 3.43907 3.43269 2.53834 2.56513 2.80139 2.80237 2.83924 2.57260 2.53834 2.07462 2.07245 2.06948 2.07497 2.07162 2.07476 2.06007 2.63466 2.06155 2.63219 2.06410 2.63947 2.06118 2.63263 2.84932 2.07904 2.07701 2.07684 2.07872 2.84369 2.63253 2.06251 2.63974 2.06326 2.63366 2.06162 2.63198 2.05557 2.85388 2.68110 2.65286 2.07092 2.06627 2.72228 2.71017 2.05629 2.57660 2.06560 2.71298 2.65639 2.70016 2.06511 2.63616 2.06441 2.63652 2.06510 2.65699 2.71640 2.70325 2.06518 2.57568 2.06517 2.71628 2.65384 2.70114 2.06497 2.62841 2.06443 2.70215 1.52586 1.55582 1.54627 1.60538 1.56412 1.57130 1.64625 1.56735 1.69623 1.77549 1.41351 2.81142 1.39910 2.06022 2.02462 1.95604 1.81100 1.84371 1.73089 2.23126 1.96652 2.08176 1.80110 1.77798 1.97193 1.97195 1.96900 1.95765 1.96059 2.24819 2.06671 1.85249 1.94736 1.84866 1.95489 1.95299 1.90461 1.87430 1.84148 1.91840 1.95357 1.95497 1.91707 2.01863 2.13052 2.13312 2.08116 2.08058 2.12144 2.11097 2.06944 2.10277 2.11648 2.08432 2.08236 2.11974 2.03252 2.12990 1.93543 1.95433 1.86671 1.94003 1.86789 1.89539 1.86546 1.96028 1.91367 1.90147 1.87822 1.94133 2.02261 2.12136 2.13917 2.07984 2.09055 2.11280 2.10628 2.06515 2.11163 2.12211 2.07509 2.08594 2.14690 2.02765 2.10852 2.14037 2.07104 2.07174 2.01677 1.85421 1.86026 1.91947 1.96697 1.83396 2.14337 2.08530 2.05439 2.08130 2.12630 2.07551 2.09323 2.12152 2.06838 2.13599 2.06393 2.08319 2.07799 2.10652 2.09867 2.09082 2.10202 2.09034 2.09719 2.10914 2.07686 2.13069 2.07962 2.07287 2.06586 2.11432 2.10300 2.10307 2.11655 2.06356 2.13097 2.07972 2.07243 2.08130 2.10447 2.09741 2.13180 2.07089 2.08042 2.09844 2.10053 2.08422 2.08586 2.09874 2.09858 3.08998 3.07213 3.12048 3.17232 1.36289 -2.75547 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0.00005 0.00007 -0.00011 -0.00010 -0.00011 -0.00003 -0.00001 -0.00002 -0.00007 -0.00005 -0.00006 0.00013 0.00009 0.00008 0.00011 0.00007 0.00006 0.00014 0.00010 0.00009 -0.00008 -0.00016 0.00006 -0.00002 0.00027 0.00030 0.00011 0.00013 0.00004 -0.00000 0.00013 0.00008 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00011 0.00000 0.00010 -0.00007 -0.00005 -0.00010 -0.00016 -0.00014 -0.00019 0.00014 0.00022 0.00014 0.00022 0.00015 0.00023 -0.00006 -0.00005 -0.00015 -0.00014 0.00003 0.00004 0.00004 0.00005 0.00003 0.00004 0.00004 0.00005 -0.00012 -0.00015 -0.00010 -0.00013 0.00014 0.00018 0.00019 0.00009 0.00014 0.00014 0.00012 0.00001 0.00016 0.00006 -0.00001 -0.00000 -0.00006 -0.00005 -0.00001 -0.00002 0.00009 0.00009 -0.00002 0.00002 -0.00012 -0.00009 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00000 -0.00006 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00000 -0.00001 0.00005 0.00005 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00006 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00004 0.00000 0.00008 0.00004 4.67050 4.60908 4.29005 3.93349 4.10656 3.93263 2.85235 3.43908 3.43272 2.53835 2.56513 2.80138 2.80237 2.83927 2.57257 2.53838 2.07460 2.07246 2.06949 2.07496 2.07162 2.07474 2.06009 2.63465 2.06156 2.63220 2.06410 2.63947 2.06118 2.63264 2.84934 2.07903 2.07701 2.07685 2.07872 2.84367 2.63255 2.06251 2.63971 2.06326 2.63369 2.06163 2.63196 2.05556 2.85389 2.68111 2.65287 2.07092 2.06628 2.72230 2.71018 2.05630 2.57660 2.06560 2.71299 2.65639 2.70015 2.06511 2.63617 2.06441 2.63652 2.06510 2.65699 2.71641 2.70323 2.06518 2.57567 2.06517 2.71628 2.65383 2.70114 2.06498 2.62841 2.06445 2.70215 1.52582 1.55565 1.54623 1.60545 1.56414 1.57143 1.64630 1.56733 1.69620 1.77546 1.41354 2.81148 1.39912 2.06025 2.02471 1.95595 1.81096 1.84369 1.73090 2.23131 1.96648 2.08176 1.80116 1.77802 1.97188 1.97195 1.96898 1.95763 1.96060 2.24822 2.06669 1.85234 1.94738 1.84871 1.95482 1.95305 1.90470 1.87447 1.84138 1.91837 1.95356 1.95505 1.91697 2.01861 2.13052 2.13314 2.08116 2.08058 2.12144 2.11096 2.06944 2.10278 2.11648 2.08432 2.08236 2.11974 2.03255 2.12988 1.93545 1.95434 1.86674 1.94003 1.86787 1.89536 1.86545 1.96027 1.91367 1.90147 1.87823 1.94134 2.02263 2.12138 2.13912 2.07982 2.09054 2.11282 2.10631 2.06515 2.11161 2.12208 2.07510 2.08596 2.14689 2.02762 2.10855 2.14038 2.07103 2.07174 2.01677 1.85419 1.86028 1.91945 1.96700 1.83395 2.14338 2.08530 2.05438 2.08130 2.12631 2.07551 2.09325 2.12151 2.06838 2.13597 2.06394 2.08320 2.07802 2.10650 2.09866 2.09081 2.10202 2.09035 2.09719 2.10914 2.07685 2.13069 2.07961 2.07288 2.06586 2.11432 2.10300 2.10305 2.11655 2.06358 2.13097 2.07971 2.07244 2.08131 2.10447 2.09741 2.13180 2.07090 2.08041 2.09843 2.10053 2.08423 2.08587 2.09874 2.09857 3.08996 3.07205 3.12043 3.17230 1.36305 -2.75525 -0.78468 -1.75738 0.40751 2.37807 -0.18679 1.97810 -2.33452 2.95993 -1.15836 0.81220 0.31385 2.34880 -1.81630 2.49373 -1.75450 0.36358 -1.80458 0.23038 2.34845 -1.91466 1.32035 1.17305 -1.87513 -0.39111 2.84389 2.82020 -0.22798 2.73499 -0.31318 -1.03825 1.00959 3.11312 2.08055 -2.15480 -0.05127 0.52110 2.56894 -1.61072 -2.64849 -0.60065 1.50288 -1.24921 2.02925 1.93866 -1.06607 -2.78124 0.49721 0.37604 -2.62869 0.29063 -2.71410 3.13985 1.00599 -1.06468 -0.85432 -2.98818 1.22434 1.04286 -1.09100 3.12152 3.13002 1.04358 -1.02217 0.86438 -1.22205 2.99538 -1.00628 -3.09272 1.12471 0.14537 -3.04130 -3.09506 0.00146 3.05292 -0.13642 -0.00413 3.08972 -0.73065 -2.90868 1.30015 -2.63672 1.46844 -0.60592 1.40311 -0.77492 -2.84927 -1.21449 2.98428 0.81650 0.70601 -1.37841 2.73700 2.95523 0.87081 -1.29696 -3.10486 -0.97116 0.97805 1.14362 -3.00587 -1.05666 -1.10716 1.02654 2.97575 0.10710 -3.04534 3.12753 -0.02491 3.03360 -0.09163 0.03599 -3.08925 -3.13632 0.00008 -0.04276 3.09364 3.14090 0.00100 -0.00601 3.13728 3.13100 -0.00356 -0.00891 3.13972 0.00522 -3.08595 -3.12947 0.06254 0.62352 2.80963 -1.40658 -2.56611 -0.38001 1.68697 -0.66557 2.48699 1.35734 -1.77329 -2.84434 0.30822 3.13642 -0.00420 -0.01674 3.12582 -3.13515 0.02278 0.00742 -3.11783 3.11884 -0.01265 -0.00636 -3.13785 -0.01727 3.10723 3.13421 -0.02448 -1.63653 2.54814 0.50824 1.51445 -0.58407 -2.62397 -0.07679 3.08238 3.05541 -0.06861 -3.09129 0.06340 0.05932 -3.06917 -0.03509 3.11951 3.08922 -0.03936 0.02913 -3.11424 -3.09578 0.04404 3.13616 0.00602 0.00753 -3.12260 -3.13203 0.02273 0.02086 -3.10756 0.01038 -3.12854 3.13867 -0.00025 3.12280 -0.01714 -0.00604 3.13721 -3.14066 0.00406 0.00364 -3.13483 3.13806 -0.00146 -0.00040 -3.13992 3.13371 -0.00485 -0.00583 3.13879 0.00101 -3.13634 3.13958 0.00223 0.00854 -3.13470 -3.13012 0.00981 3.13501 -0.00731 -0.00225 3.13862 3.12943 0.00032 -0.01287 3.14121 -0.02365 3.12107 3.10550 -0.03296 -3.13175 0.01159 0.02190 -3.11793 -0.00788 3.12055 3.13688 -0.01788 -0.01654 3.12672 3.12330 -0.01663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003969 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.037927e-08 Grimme-D3(BJ) -0.2183828047 C31H29Cl2N3ORuS C1 1 C1 1 C1 1 0.1531206 0.0517668 0.0427579 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 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 757 757 757 757 757 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2850.74827994246 -2850.74827994 1 2.770418354819e+03 -1.767172900197e+04 6.545957798123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 38068304 LenY= 37454432 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 68. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111 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. Defaulting to unpruned grid for atomic number 44. 20818 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 39321600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. Estimated number of processors is: 7 FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 3 NMatS0= 3 NMatT0= 0 NMatD0= 3 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 44. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. There are 207 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 207 vectors produced by pass 0 Test12= 9.04D-14 1.00D-09 XBig12= 9.74D+02 1.76D+01. Estimated number of processors is: 7 AX will form 3 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 207 vectors produced by pass 1 Test12= 9.04D-14 1.00D-09 XBig12= 2.18D+02 2.74D+00. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 207 vectors produced by pass 2 Test12= 9.04D-14 1.00D-09 XBig12= 2.38D+00 2.43D-01. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 207 vectors produced by pass 3 Test12= 9.04D-14 1.00D-09 XBig12= 1.42D-02 1.07D-02. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 207 vectors produced by pass 4 Test12= 9.04D-14 1.00D-09 XBig12= 3.92D-05 4.24D-04. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 207 vectors produced by pass 5 Test12= 9.04D-14 1.00D-09 XBig12= 5.36D-08 1.37D-05. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 109 vectors produced by pass 6 Test12= 9.04D-14 1.00D-09 XBig12= 6.00D-11 6.58D-07. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 61 vectors produced by pass 7 Test12= 9.04D-14 1.00D-09 XBig12= 6.49D-14 2.14D-08. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 39 vectors produced by pass 8 Test12= 9.04D-14 1.00D-09 XBig12= 1.99D-15 2.25D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 22 vectors produced by pass 9 Test12= 9.04D-14 1.00D-09 XBig12= 1.67D-15 2.12D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 12 vectors produced by pass 10 Test12= 9.04D-14 1.00D-09 XBig12= 1.62D-15 1.92D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 8 vectors produced by pass 11 Test12= 9.04D-14 1.00D-09 XBig12= 1.09D-15 1.49D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 15 ShMem 1 Linda. 6 vectors produced by pass 12 Test12= 9.04D-14 1.00D-09 XBig12= 9.21D-16 1.34D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 6 vectors produced by pass 13 Test12= 9.04D-14 1.00D-09 XBig12= 1.30D-15 2.09D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 4 vectors produced by pass 14 Test12= 9.04D-14 1.00D-09 XBig12= 8.06D-16 1.27D-09. Estimated number of processors is: 12 CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 1509 with 207 vectors. Estimated number of processors is: 7 FullF1: Do perturbations 1 to 3. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 485.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 635.976 -50.617 544.355 -45.267 -9.817 276.323 965.682 -106.780 996.541 -105.007 -24.915 495.282 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT145719.100S Sun May 4 18:43:38 2025 -101.42104 -101.41894 -88.97747 -19.08388 -14.38856 -14.38530 -14.37114 -10.25835 -10.25155 -10.24735 -10.23559 -10.23428 -10.23104 -10.22793 -10.22469 -10.22434 -10.22327 -10.21825 -10.21360 -10.21104 -10.21097 -10.21074 -10.20956 -10.20930 -10.20924 -10.20885 -10.20581 -10.20563 -10.20540 -10.20527 -10.20501 -10.20481 -10.20440 -10.20413 -10.20362 -10.20317 -10.20299 -10.20287 -9.37035 -9.36816 -8.05296 -7.13600 -7.13393 -7.13186 -7.13148 -7.12949 -7.12936 -6.02109 -6.02023 -6.01647 -2.99332 -1.83566 -1.83337 -1.82834 -1.00164 -0.98200 -0.96597 -0.94479 -0.89770 -0.85771 -0.83647 -0.82582 -0.81174 -0.80930 -0.80676 -0.78702 -0.78429 -0.77586 -0.75390 -0.74117 -0.73160 -0.72157 -0.71907 -0.71702 -0.70610 -0.69902 -0.66376 -0.65885 -0.64613 -0.63847 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1.96650 1.97134 1.97778 1.97925 1.98781 1.98856 1.99204 1.99476 2.00126 2.00518 2.01082 2.01406 2.01520 2.01868 2.02374 2.03009 2.03504 2.04284 2.04897 2.05567 2.06192 2.06461 2.07192 2.07759 2.08008 2.08696 2.09308 2.09750 2.10329 2.10769 2.11329 2.11831 2.12385 2.12835 2.13539 2.14730 2.15004 2.16038 2.16578 2.17583 2.18137 2.18737 2.18944 2.19627 2.20621 2.21071 2.21465 2.21922 2.22734 2.22815 2.24868 2.25980 2.26183 2.27315 2.27727 2.28780 2.29465 2.29945 2.30119 2.31090 2.32399 2.32952 2.34287 2.34406 2.35937 2.37026 2.37681 2.37731 2.38581 2.39509 2.40088 2.40975 2.41526 2.41921 2.42136 2.42912 2.43213 2.43715 2.44187 2.45134 2.45456 2.46313 2.48209 2.48498 2.49603 2.50546 2.50869 2.51326 2.52246 2.54632 2.57030 2.58004 2.58854 2.58986 2.59902 2.59998 2.61746 2.61903 2.62306 2.62889 2.63776 2.64310 2.66263 2.67839 2.68937 2.69053 2.69228 2.70083 2.70581 2.70951 2.71175 2.72272 2.72374 2.73165 2.73712 2.74092 2.74739 2.76060 2.76480 2.76764 2.77136 2.77776 2.78648 2.79548 2.80655 2.80882 2.81668 2.83024 2.84327 2.86024 2.89005 2.90060 2.90321 2.90851 2.91056 2.92027 2.93010 2.94357 2.94831 2.96698 2.96880 2.97226 2.98692 2.99167 3.00497 3.02136 3.02699 3.03308 3.04778 3.06828 3.06900 3.08322 3.09533 3.11392 3.12370 3.14535 3.17949 3.18994 3.19455 3.32704 3.34199 3.36516 3.36960 3.47717 3.57039 3.60217 3.62225 3.64494 45.31138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.281209 -0.648977 -0.702672 0.473555 -0.507513 -0.191944 -0.491195 -0.181134 -0.014858 0.043029 0.050769 0.119379 -0.025719 0.043451 0.129308 0.041314 0.144718 0.076076 0.005025 -0.001133 0.071964 -0.001853 0.000748 -0.014165 -0.026631 0.297032 0.017080 0.082545 0.307898 0.092057 0.006012 -0.038015 0.008784 -0.007972 0.068924 0.003579 0.015214 -0.001883 0.141696 0.008449 -0.083022 0.207425 0.083431 0.096443 0.093789 -0.061212 -0.014315 -0.015086 -0.029247 0.068640 -0.038486 -0.028418 0.043084 -0.014223 -0.037989 -0.027722 0.063289 -0.008646 -0.027210 -0.010628 -0.029071 0.073502 -0.041871 -0.032909 -0.007111 -0.033843 0.066539 0.070716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 42 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 Ru Cl Cl S O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.281209 -0.648977 -0.702672 0.473555 -0.507513 -0.191944 -0.491195 -0.181134 0.198319 0.188354 0.220795 0.003892 0.070111 -0.013416 -0.026631 0.396657 0.405967 -0.038015 0.000812 0.072503 0.013331 0.150145 -0.083022 0.387299 0.093789 -0.075527 -0.044333 0.068640 -0.066904 0.028861 -0.065711 0.063289 -0.035855 -0.039699 0.073502 -0.074779 -0.040954 0.066539 0.070716 -0.00001 1.59486106e+00 1.69956601e+00 5.14165923e-02 6.35975882e+02 -5.06174544e+01 5.44354760e+02 -4.52673799e+01 -9.81685420e+00 2.76323176e+02 -0.0020 -0.0010 0.0009 1.2251 3.1969 3.8342 16.0561 25.9914 36.3672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0331 25.9780 36.3664 51.4643 59.9204 64.4631 67.3343 87.5705 97.4601 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