Gaussian 16 GINC-GM-HPC2-COMP001 AF0193O@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 4-Mar-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 93 93 C1[X(C12H18O2Rh)] C1[X(C12H18O2Rh)] RwB97XD Gen Freq #p opt=calcall freq wb97xd/gen scrf=(smd,solvent=dichloroethane) pseudo=read 279.0327 1 1 AuxInfo=1/0/N:10,14,26,18,22,6,5,4,3,2;30,8,7,9;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;/rA:33RhCCCCCOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s7;s1s8;s6;s10;s10;s10;s5;s14;s14;s14;s3;s18;s18;s18;s2;s22;s22;s22;s4;s26;s26;s26;s8;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/af0193o/gaussian/219352/Gau-54304.inp" -scrdir="/scratch/af0193o/gaussian/219352/" chk=cat1.chk CPU= 1,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,5 mem=50GB #p opt=calcall freq wb97xd/gen scrf=(smd,solvent=dichloroethane) pseud 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=10,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=10/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=2,72=10,74=-58,82=7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 Title Card Required 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 33 103 12 12 12 12 12 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 10 10 10 14 14 14 18 18 18 22 22 22 26 26 26 30 30 30 2 3 4 5 6 7 9 3 4 22 5 18 6 26 6 14 10 8 9 30 11 12 13 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 2.1444 2.1542 2.1309 2.1584 2.1101 2.1418 2.1678 1.4504 1.4259 1.4907 1.4273 1.4877 1.4525 1.4884 1.4434 1.491 1.487 1.2778 1.2728 1.4913 1.0909 1.0961 1.0916 1.0907 1.0951 1.0919 1.093 1.0958 1.0903 1.0915 1.0954 1.0916 1.0917 1.0957 1.0907 1.0941 1.093 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 3 4 4 4 5 6 6 7 1 3 3 4 1 2 2 5 1 2 2 6 1 3 3 6 1 4 4 5 1 7 7 9 1 6 6 6 11 11 12 5 5 5 15 15 16 3 3 3 19 19 20 2 2 2 23 23 24 4 4 4 27 27 28 8 8 8 31 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 8 8 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 5 6 7 4 6 7 9 5 7 9 9 7 9 9 22 4 22 22 18 5 18 18 26 6 26 26 14 6 14 14 10 5 10 10 8 9 30 30 8 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 65.8027 66.2497 120.9342 65.7458 65.7612 154.5933 137.3919 66.2789 109.7057 145.1243 113.4561 128.1597 116.1342 60.8952 125.6753 107.9205 125.5324 126.5398 124.0714 108.6218 124.4749 126.8893 125.0812 107.7555 126.9051 125.3392 125.9048 107.5193 127.1455 125.3329 125.3631 108.1451 125.6827 126.0972 91.0723 117.7966 120.5876 121.6145 90.0344 111.3881 108.6336 111.367 108.3418 108.9248 108.0821 111.5631 109.1557 111.1265 108.3065 108.4711 108.1158 111.0904 108.7492 111.8844 107.6034 108.8472 108.5414 111.3863 109.18 111.3394 108.2131 108.5914 108.0222 111.3335 108.72 111.5228 108.0343 108.8185 108.3032 108.8828 109.3246 110.8702 107.6585 109.8365 110.1987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 2 5 2 5 1 1 1 1 9 7 9 7 6 4 6 4 -1 -1 -2 -2 182.3839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9846 183.954 195.4708 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 5 6 7 22 4 6 7 9 3 5 7 9 2 4 9 14 2 3 7 9 2 3 4 6 9 3 4 5 6 7 4 4 22 22 3 3 22 22 1 1 1 3 3 3 4 4 4 2 2 18 18 1 1 1 2 2 2 5 5 5 2 2 26 26 1 1 1 2 2 2 6 6 6 3 3 14 14 1 1 1 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 7 30 7 7 7 9 9 9 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 2 2 2 9 3 3 3 3 4 4 4 4 5 5 5 7 6 6 6 6 7 7 7 7 7 9 9 9 9 9 3 3 3 3 4 4 4 4 22 22 22 22 22 22 22 22 22 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 26 26 26 26 26 26 26 26 26 6 6 6 6 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 8 8 9 9 30 30 30 30 30 30 22 22 22 8 18 18 18 18 26 26 26 26 14 14 14 8 10 10 10 10 8 8 8 8 8 8 8 8 8 8 5 18 5 18 6 26 6 26 23 24 25 23 24 25 23 24 25 6 14 6 14 19 20 21 19 20 21 19 20 21 5 10 5 10 27 28 29 27 28 29 27 28 29 4 10 4 10 15 16 17 15 16 17 15 16 17 11 12 13 11 12 13 11 12 13 9 30 1 1 31 32 33 31 32 33 157.1351 -159.45 -37.8988 -38.991 -156.0792 159.7994 -71.0462 56.8513 160.1308 -157.3966 7.1326 -59.9315 -159.7804 157.4118 15.5836 0.9932 157.8309 -158.8244 46.2076 -26.1231 172.875 139.6844 -145.5606 -104.3773 -2.6237 -154.5682 85.5212 167.2202 123.5999 2.6335 -0.1623 178.5599 178.9015 -2.3762 -1.0482 179.1084 179.9001 0.0567 62.2998 -178.2534 -59.0721 152.9471 -87.606 31.5752 -28.1615 91.2853 -149.5334 1.3133 -179.2258 -177.3696 2.0913 45.9401 164.1833 -75.9334 -41.8585 76.3847 -163.732 136.6275 -105.1293 14.754 1.8643 178.8667 -178.2892 -1.2868 54.3747 173.2741 -67.3799 146.1332 -94.9673 24.3786 -33.6839 85.2155 -155.4386 -1.9564 -178.9431 178.5703 1.5837 69.8787 -170.4642 -51.3137 -21.9442 97.7129 -143.1366 157.4256 -82.9173 36.2332 66.8744 -173.8692 -54.9455 157.5479 -83.1958 35.7279 -25.9781 93.2783 -147.798 4.4163 -175.1757 -4.3626 175.225 62.9586 -54.4081 -176.0954 -116.6176 126.0157 4.3284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 61 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00028 0.00035 0.00042 0.00060 0.00079 0.00150 0.00222 0.00639 0.00929 0.01121 0.01178 0.01341 0.01382 0.01640 0.01920 0.02399 0.02799 0.03087 0.03706 0.03924 0.04016 0.04135 0.04233 0.04274 0.04307 0.04327 0.04363 0.04401 0.04452 0.04488 0.04512 0.04827 0.05171 0.05319 0.05569 0.05730 0.06470 0.07218 0.07558 0.08560 0.12495 0.12521 0.12639 0.12680 0.12731 0.12906 0.12997 0.13868 0.14420 0.14425 0.14583 0.14734 0.14978 0.15340 0.15663 0.15825 0.15861 0.17251 0.17888 0.18592 0.20668 0.22090 0.24308 0.25691 0.29115 0.30660 0.31345 0.32154 0.33817 0.33835 0.33985 0.34271 0.34308 0.34629 0.34709 0.34723 0.34910 0.34998 0.35214 0.35238 0.35276 0.35337 0.35535 0.35575 0.35598 0.35599 0.35673 0.35682 0.35711 0.35719 0.36771 0.47703 0.54359 -1.69280444e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 4.08524 4.08886 4.05528 4.05807 3.95584 4.09048 4.08810 2.74605 2.68900 2.81617 2.68965 2.81546 2.74243 2.81445 2.74244 2.81444 2.81238 2.40608 2.40642 2.82003 2.06179 2.07103 2.06307 2.06116 2.06990 2.06339 2.06368 2.07056 2.06186 2.06116 2.06989 2.06546 2.06205 2.07003 2.06209 2.06947 2.06099 2.06195 1.14314 1.15376 2.25777 1.14307 1.15333 2.94096 2.28393 1.15620 1.85494 2.54374 1.86329 1.97931 1.96269 1.05582 2.19035 1.89013 2.17688 2.21616 2.19432 1.88966 2.17818 2.21531 2.18216 1.88046 2.21209 2.19041 2.18521 1.88050 2.21923 2.18330 2.19164 1.88250 2.19691 2.20046 1.58511 2.05520 2.11559 2.11216 1.58602 1.94272 1.89932 1.94212 1.89075 1.89958 1.88787 1.94802 1.89990 1.94067 1.89129 1.89672 1.88560 1.94112 1.90144 1.94981 1.88155 1.89902 1.88895 1.94871 1.90454 1.93883 1.89206 1.89834 1.87952 1.94251 1.89990 1.94511 1.88794 1.89703 1.88978 1.89176 1.92939 1.92477 1.89591 1.88993 1.93098 3.11645 3.01114 3.32742 3.73202 2.72474 -2.78985 -1.01917 -1.06221 -2.72557 2.78862 -1.92414 1.04823 2.78918 -2.75388 -0.20271 -1.26978 -2.79792 2.74473 0.22880 -0.20296 2.76292 -2.76768 0.59281 -0.56450 3.09895 2.96996 -2.56418 -1.83094 -0.02474 -3.07828 1.33382 2.59446 1.85857 0.02473 0.00128 -3.13156 3.13619 0.00335 -0.03260 3.13111 3.11586 -0.00360 1.32244 -2.86955 -0.79997 2.88727 -1.30473 0.76485 -0.26227 1.82893 -2.38468 0.03055 -3.12940 -3.12002 0.00321 0.96811 3.03963 -1.15758 -0.59689 1.47464 -2.72257 2.55510 -1.65657 0.42941 0.05133 3.10952 -3.11203 -0.05385 1.04987 3.12912 -1.07094 2.65575 -1.54817 0.53495 -0.45995 1.61930 -2.58076 -0.05054 -3.10851 3.10894 0.05097 1.25330 -2.94311 -0.86785 -0.36089 1.72588 -2.48205 2.75932 -1.43709 0.63817 1.16793 -3.03277 -0.95421 2.78574 -1.41497 0.66360 -0.45413 1.62835 -2.57627 0.04134 -3.07756 -0.04136 3.07758 1.62221 -0.45389 -2.59484 -1.49595 2.71114 0.57019 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00005 -0.00002 -0.00007 -0.00002 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00010 0.00010 0.00009 0.00012 0.00012 0.00011 0.00006 0.00006 0.00006 0.00004 0.00004 -0.00004 -0.00004 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 -0.00001 -0.00008 0.00002 0.00005 0.00009 -0.00007 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00016 0.00002 0.00000 0.00019 -0.00019 -0.00001 0.00006 0.00044 0.00010 -0.00007 0.00037 0.00001 -0.00009 0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00011 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00035 0.00005 0.00029 0.00020 -0.00005 -0.00006 -0.00022 -0.00056 -0.00000 0.00002 -0.00041 -0.00055 -0.00001 -0.00000 -0.00020 -0.00010 0.00002 0.00002 -0.00044 -0.00059 0.00000 0.00002 -0.00019 -0.00029 -0.00045 -0.00015 -0.00050 -0.00049 -0.00001 0.00000 -0.00029 -0.00024 -0.00025 0.00001 -0.00010 0.00000 0.00005 0.00015 0.00008 0.00003 -0.00007 -0.00012 0.00079 0.00083 0.00079 0.00064 0.00068 0.00064 0.00081 0.00086 0.00082 0.00008 0.00008 -0.00003 -0.00002 0.00036 0.00038 0.00038 0.00032 0.00034 0.00034 0.00044 0.00046 0.00046 -0.00003 -0.00013 0.00001 -0.00009 0.00017 0.00018 0.00018 0.00017 0.00018 0.00018 0.00012 0.00013 0.00013 -0.00003 0.00007 -0.00003 0.00007 0.00006 0.00005 0.00005 0.00012 0.00011 0.00011 0.00013 0.00011 0.00011 0.00023 0.00022 0.00022 0.00029 0.00028 0.00028 0.00017 0.00016 0.00016 0.00001 0.00001 -0.00001 -0.00001 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 4.08523 4.08878 4.05530 4.05812 3.95593 4.09041 4.08814 2.74606 2.68899 2.81617 2.68965 2.81546 2.74242 2.81446 2.74243 2.81443 2.81239 2.40609 2.40642 2.82003 2.06179 2.07103 2.06307 2.06116 2.06990 2.06339 2.06367 2.07056 2.06186 2.06115 2.06989 2.06548 2.06205 2.07003 2.06209 2.06947 2.06099 2.06195 1.14312 1.15374 2.25793 1.14308 1.15333 2.94115 2.28373 1.15618 1.85500 2.54418 1.86339 1.97924 1.96306 1.05583 2.19025 1.89015 2.17682 2.21619 2.19433 1.88963 2.17819 2.21532 2.18217 1.88045 2.21210 2.19041 2.18525 1.88051 2.21920 2.18332 2.19175 1.88250 2.19690 2.20045 1.58513 2.05520 2.11558 2.11217 1.58600 1.94271 1.89930 1.94214 1.89075 1.89959 1.88787 1.94801 1.89989 1.94068 1.89129 1.89673 1.88560 1.94111 1.90146 1.94980 1.88156 1.89902 1.88894 1.94873 1.90453 1.93879 1.89209 1.89834 1.87951 1.94251 1.89991 1.94512 1.88794 1.89702 1.88978 1.89175 1.92939 1.92477 1.89590 1.88993 1.93098 3.11680 3.01119 3.32771 3.73221 2.72469 -2.78991 -1.01939 -1.06277 -2.72557 2.78863 -1.92455 1.04767 2.78918 -2.75388 -0.20291 -1.26988 -2.79790 2.74475 0.22836 -0.20356 2.76293 -2.76767 0.59262 -0.56479 3.09850 2.96981 -2.56467 -1.83143 -0.02474 -3.07828 1.33353 2.59422 1.85832 0.02474 0.00119 -3.13156 3.13625 0.00350 -0.03252 3.13115 3.11579 -0.00372 1.32323 -2.86872 -0.79918 2.88790 -1.30404 0.76550 -0.26145 1.82978 -2.38386 0.03063 -3.12932 -3.12005 0.00319 0.96847 3.04001 -1.15719 -0.59656 1.47498 -2.72223 2.55554 -1.65611 0.42987 0.05130 3.10938 -3.11202 -0.05394 1.05004 3.12930 -1.07076 2.65593 -1.54800 0.53513 -0.45984 1.61943 -2.58064 -0.05057 -3.10844 3.10890 0.05104 1.25337 -2.94306 -0.86780 -0.36077 1.72599 -2.48194 2.75945 -1.43697 0.63828 1.16817 -3.03255 -0.95398 2.78602 -1.41469 0.66387 -0.45396 1.62851 -2.57611 0.04135 -3.07755 -0.04137 3.07757 1.62213 -0.45396 -2.59491 -1.49603 2.71107 0.57012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002135 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.376133e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 10 10 10 14 14 14 18 18 18 22 22 22 26 26 26 30 30 30 2 3 4 5 6 7 9 3 4 22 5 18 6 26 6 14 10 8 9 30 11 12 13 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 2.1618 2.1637 2.146 2.1474 2.0933 2.1646 2.1633 1.4531 1.423 1.4903 1.4233 1.4899 1.4512 1.4893 1.4512 1.4893 1.4882 1.2732 1.2734 1.4923 1.0911 1.0959 1.0917 1.0907 1.0953 1.0919 1.0921 1.0957 1.0911 1.0907 1.0953 1.093 1.0912 1.0954 1.0912 1.0951 1.0906 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 3 4 4 4 5 6 6 7 1 3 3 4 1 2 2 5 1 2 2 6 1 3 3 6 1 4 4 5 1 7 7 9 1 6 6 6 11 11 12 5 5 5 15 15 16 3 3 3 19 19 20 2 2 2 23 23 24 4 4 4 27 27 28 8 8 8 31 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 8 8 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 5 6 7 4 6 7 9 5 7 9 9 7 9 9 22 4 22 22 18 5 18 18 26 6 26 26 14 6 14 14 10 5 10 10 8 9 30 30 8 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 65.4969 66.1057 129.3607 65.4929 66.0809 168.5048 130.8594 66.2452 106.2803 145.7453 106.7588 113.4062 112.4537 60.4942 125.4978 108.2966 124.7258 126.9764 125.7253 108.2694 124.8006 126.9279 125.0287 107.7423 126.7436 125.501 125.2036 107.7447 127.1525 125.0939 125.5717 107.8593 125.8735 126.077 90.8202 117.7545 121.2144 121.0181 90.8724 111.3095 108.823 111.2755 108.332 108.8381 108.1669 111.6133 108.8565 111.1922 108.3627 108.6742 108.0367 111.2181 108.9447 111.716 107.8049 108.8059 108.2287 111.6529 109.1218 111.0867 108.4073 108.7666 107.6885 111.2974 108.8564 111.4465 108.171 108.6919 108.2765 108.3896 110.5459 110.2813 108.6274 108.2848 110.6368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 2 5 2 1 1 1 9 7 9 6 4 6 -1 -1 -2 178.5594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5254 190.6472 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 5 6 7 22 4 6 7 9 3 5 7 9 2 4 9 14 2 3 7 9 2 3 4 6 9 3 4 5 6 7 4 4 22 22 3 3 22 22 1 1 1 3 3 3 4 4 4 2 2 18 18 1 1 1 2 2 2 5 5 5 2 2 26 26 1 1 1 2 2 2 6 6 6 3 3 14 14 1 1 1 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 7 30 7 7 7 9 9 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 2 2 2 9 3 3 3 3 4 4 4 4 5 5 5 7 6 6 6 6 7 7 7 7 7 9 9 9 9 9 3 3 3 3 4 4 4 4 22 22 22 22 22 22 22 22 22 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 26 26 26 26 26 26 26 26 26 6 6 6 6 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 8 8 9 9 30 30 30 30 30 22 22 22 8 18 18 18 18 26 26 26 26 14 14 14 8 10 10 10 10 8 8 8 8 8 8 8 8 8 8 5 18 5 18 6 26 6 26 23 24 25 23 24 25 23 24 25 6 14 6 14 19 20 21 19 20 21 19 20 21 5 10 5 10 27 28 29 27 28 29 27 28 29 4 10 4 10 15 16 17 15 16 17 15 16 17 11 12 13 11 12 13 11 12 13 9 30 1 1 31 32 33 31 32 156.1159 -159.8469 -58.394 -60.8602 -156.1636 159.776 -110.2451 60.0589 159.8085 -157.7857 -11.6145 -72.753 -160.3087 157.2616 13.1092 -11.629 158.3039 -158.5765 33.9655 -32.3433 177.5568 170.1665 -146.9165 -104.9054 -1.4174 -176.3726 76.4223 148.6517 106.4883 1.4172 0.0735 -179.4253 179.6907 0.1918 -1.8679 179.3996 178.5259 -0.2065 75.7705 -164.4129 -45.8347 165.4282 -74.7553 43.8229 -15.0268 104.7898 -136.6321 1.7506 -179.3014 -178.7641 0.1839 55.4685 174.1579 -66.3242 -34.199 84.4904 -155.9916 146.3963 -94.9143 24.6037 2.9413 178.1623 -178.3064 -3.0854 60.153 179.2856 -61.3604 152.1635 -88.7039 30.6502 -26.3535 92.7792 -147.8668 -2.8959 -178.1046 178.1289 2.9202 71.809 -168.6277 -49.7243 -20.6778 98.8856 -142.211 158.0977 -82.339 36.5644 66.9176 -173.765 -54.672 159.6109 -81.0718 38.0213 -26.0196 93.2978 -147.6092 2.3684 -176.3311 -2.3698 176.3324 92.9456 -26.0059 -148.6734 -85.7115 155.3369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 sdd 2 3 4 5 6 8 10 14 18 22 26 30 11 12 13 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 7 9 6-31G(d,p) 1 45 17 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.7200000 5.8200000 225.34775400 32.82318900 0.00000000 0.00000000 P - G 2 2 10.4200000 5.4500000 158.70941200 26.44410000 0.00000000 0.00000000 D - G 2 2 8.8200000 3.8700000 62.75862600 10.97871900 0.00000000 0.00000000 F - G 2 2 12.3100000 6.1600000 -30.09345600 -5.21848200 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 33 33 33 1.00e+00 60 F Grimme-D2 -0.0283496845 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 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 0 279.0327 AuxInfo=1/0/N:10,14,26,18,22,6,5,4,3,2;30,8,7,9;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;/rA:33RhCCCCCOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s7;s1s8;s6;s10;s10;s10;s5;s14;s14;s14;s3;s18;s18;s18;s2;s22;s22;s22;s4;s26;s26;s26;s8;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.144438 0.000000 2.154163 1.450414 0.000000 2.130863 1.425947 2.325896 0.000000 2.158362 2.337285 1.427278 2.344939 0.000000 2.110089 2.325129 2.315316 1.452474 1.443361 0.000000 2.141837 3.729372 4.190841 3.493690 4.263833 3.824224 0.000000 2.514511 4.512211 4.603500 4.266503 4.429788 4.180315 1.277837 0.000000 2.167795 4.309190 4.026622 4.101117 3.616999 3.630632 2.184022 1.272838 0.000000 3.208686 3.764490 3.758185 2.615448 2.612189 1.487017 4.463070 4.621130 4.053429 0.000000 3.502527 4.439638 4.119811 3.478966 2.782717 2.141158 4.755647 4.615902 3.831313 1.090932 0.000000 4.116852 4.209557 4.235888 3.063786 3.130633 2.110534 5.458487 5.699348 5.134135 1.096141 1.773207 0.000000 3.410583 4.136131 4.416152 2.818097 3.446860 2.141417 4.127633 4.354396 4.050768 1.091613 1.776011 1.770852 0.000000 3.264403 3.789079 2.613513 3.787894 1.491046 2.606868 5.250475 5.081881 3.995314 3.181968 2.838414 3.606592 4.147239 0.000000 3.582757 4.156435 2.786697 4.465859 2.146715 3.472184 5.521216 5.258514 4.129161 4.203797 3.827132 4.686994 5.108715 1.090742 0.000000 4.171774 4.287825 3.168041 4.237230 2.119899 3.060397 6.203226 6.110059 5.049098 3.453613 3.159045 3.543957 4.521321 1.095075 1.771794 0.000000 3.434022 4.428295 3.424745 4.156261 2.142219 2.807829 5.150663 4.781436 3.620222 2.926587 2.246707 3.482751 3.798679 1.091910 1.771061 1.770606 0.000000 3.231787 2.599957 1.487704 3.759219 2.607599 3.764464 5.084926 5.384014 4.764390 5.155616 5.369095 5.608228 5.859403 3.220951 2.873771 3.711194 4.150737 0.000000 3.350783 2.820306 2.139649 4.119629 3.395689 4.378993 4.849117 5.215298 4.790792 5.813619 6.067200 6.367645 6.377755 4.119330 3.709520 4.732729 4.938505 1.092982 0.000000 4.135935 3.000438 2.112321 4.195745 3.204684 4.297405 6.012435 6.408217 5.809797 5.674111 5.969093 5.941751 6.437292 3.774362 3.489183 3.977237 4.809656 1.095757 1.766264 0.000000 3.598025 3.485353 2.147387 4.452219 2.767712 4.127971 5.465649 5.514554 4.701504 5.366286 5.359628 5.855515 6.147465 2.849651 2.174674 3.375882 3.739721 1.090320 1.775769 1.774628 0.000000 3.247947 1.490658 2.615108 2.605084 3.777374 3.776109 4.273421 5.253235 5.308813 5.160595 5.896470 5.549947 5.395523 5.173063 5.387223 5.642626 5.867242 3.159270 2.952383 3.328659 4.207587 0.000000 3.503829 2.144805 3.467673 2.790566 4.451302 4.146124 3.986017 5.127565 5.430743 5.385183 6.196234 5.815900 5.400626 5.905485 6.197918 6.431438 6.469734 4.152777 3.851717 4.409742 5.159324 1.091541 0.000000 4.162335 2.120118 3.101019 3.118260 4.243947 4.262525 5.321856 6.299553 6.285931 5.604030 6.399980 5.795748 5.916909 5.589640 5.835225 5.868022 6.384316 3.518149 3.461438 3.336223 4.601063 1.095408 1.771668 0.000000 3.478216 2.144297 2.799907 3.441661 4.135290 4.425808 4.419916 5.296624 5.345461 5.870267 6.477827 6.353165 6.150332 5.390881 5.386377 5.945737 6.121607 2.846581 2.294501 3.079072 3.864019 1.091633 1.772824 1.769604 0.000000 3.225110 2.607185 3.775727 1.488360 3.783884 2.612611 3.798462 4.766781 4.920332 3.180858 4.197227 3.469162 2.911879 5.165915 5.912862 5.550935 5.395449 5.151377 5.383317 5.514181 5.909625 3.207211 2.896811 3.603705 4.184170 0.000000 3.417954 3.431785 4.421862 2.142255 4.149278 2.803917 3.618015 4.465144 4.688134 2.901947 3.861573 3.297385 2.281920 5.388689 6.201444 5.825817 5.397603 5.852380 6.096889 6.332063 6.491203 4.164477 3.787672 4.663207 5.061789 1.091703 0.000000 4.135691 3.138747 4.259782 2.112446 4.231931 3.075501 4.890853 5.828766 5.894772 3.480146 4.564242 3.418029 3.315919 5.555415 6.372629 5.737389 5.853019 5.610369 5.953053 5.784557 6.398651 3.646386 3.424929 3.723523 4.712520 1.095657 1.769998 0.000000 3.521523 2.784931 4.147524 2.143807 4.461883 3.473553 3.690825 4.839734 5.216861 4.193896 5.159906 4.552578 3.865333 5.910579 6.535024 6.375870 6.194271 5.364973 5.385911 5.725472 6.219953 2.874840 2.226360 3.334590 3.803847 1.090681 1.774704 1.772181 0.000000 4.003232 5.962158 6.069150 5.695686 5.883043 5.612719 2.407538 1.491302 2.415401 5.876902 5.774680 6.960541 5.476836 6.404949 6.515345 7.447101 5.982239 6.748204 6.483283 7.796424 6.807658 6.579915 6.341789 7.650254 6.549376 6.023496 5.590660 7.094743 6.003133 0.000000 4.435874 6.238653 6.387105 6.178131 6.425264 6.265988 2.733952 2.115943 3.092803 6.714935 6.677269 7.791408 6.352780 7.012288 7.003739 8.079772 6.708735 6.893343 6.459686 7.936073 6.989888 6.638915 6.361800 7.731957 6.461650 6.508841 6.197745 7.601993 6.325997 1.094125 0.000000 4.511881 6.361739 6.652684 5.901327 6.406422 5.899107 2.686902 2.120737 3.147253 5.990470 5.970518 7.034708 5.403710 7.019520 7.264906 8.010426 6.549382 7.484370 7.251477 8.493527 7.630646 6.951764 6.572164 7.996939 7.049306 5.967513 5.386763 7.013973 5.920322 1.093032 1.765608 0.000000 4.521301 6.601717 6.500733 6.324455 6.160745 6.010502 3.298708 2.137612 2.548826 6.146872 5.849827 7.237069 5.824769 6.433907 6.481554 7.477423 5.883324 7.111118 6.922299 8.187702 7.006402 7.351081 7.221478 8.407968 7.290381 6.777588 6.307644 7.819522 6.877245 1.089727 1.787120 1.790180 0.000000 C12H18O2Rh(1+) 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 0 279.0327 AuxInfo=1/0/N:10,14,26,18,22,6,5,4,3,2;30,8,7,9;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;/rA:33RhCCCCCOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s7;s1s8;s6;s10;s10;s10;s5;s14;s14;s14;s3;s18;s18;s18;s2;s22;s22;s22;s4;s26;s26;s26;s8;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7058773 0.4312934 0.4141080 -19.29124 -19.29071 -10.44416 -10.38078 -10.37857 -10.37659 -10.37028 -10.36995 -10.31318 -10.31172 -10.31104 -10.31063 -10.31000 -10.30172 -3.40242 -2.17698 -2.13390 -2.13186 -1.20746 -1.09680 -1.05888 -0.92710 -0.92570 -0.85294 -0.84823 -0.84720 -0.84411 -0.76110 -0.75712 -0.65181 -0.65165 -0.64539 -0.59667 -0.58473 -0.58167 -0.57440 -0.56713 -0.54363 -0.54205 -0.53962 -0.53787 -0.50777 -0.50689 -0.50478 -0.50301 -0.49994 -0.49647 -0.49086 -0.47961 -0.47829 -0.46179 -0.45785 -0.45676 -0.42944 -0.42494 -0.41154 -0.39346 -0.37820 -0.37076 -0.36304 -0.34782 -0.05289 -0.02226 0.03715 0.06181 0.07113 0.07867 0.07988 0.09780 0.10011 0.13019 0.17245 0.17661 0.17709 0.19107 0.19678 0.20300 0.21122 0.21494 0.22000 0.22612 0.23209 0.23451 0.23819 0.23963 0.24498 0.25274 0.26364 0.26644 0.27460 0.28003 0.29121 0.29459 0.30085 0.30629 0.30802 0.32066 0.32342 0.34267 0.34698 0.35476 0.36017 0.36311 0.37968 0.38408 0.39625 0.46358 0.46739 0.47610 0.49968 0.54126 0.54776 0.55074 0.56452 0.57744 0.58020 0.61154 0.62371 0.63651 0.63989 0.67365 0.67704 0.68640 0.70314 0.71451 0.72238 0.72997 0.73243 0.74016 0.74499 0.75833 0.76216 0.77152 0.77936 0.78688 0.79961 0.82714 0.83392 0.84043 0.84526 0.85650 0.86185 0.86739 0.87393 0.93075 0.94152 0.94583 0.95394 0.96152 0.96613 0.97144 0.97643 0.98209 0.98403 0.98852 0.99306 1.00287 1.00507 1.02044 1.02788 1.03519 1.04804 1.05677 1.07134 1.09400 1.09784 1.10965 1.12789 1.15595 1.16406 1.18602 1.20927 1.21107 1.22323 1.24418 1.26069 1.26631 1.28480 1.29150 1.30942 1.32133 1.33046 1.34362 1.37822 1.41147 1.44583 1.46232 1.50156 1.52196 1.56648 1.56980 1.58312 1.59527 1.60916 1.63706 1.64890 1.70406 1.73780 1.74897 1.76874 1.77568 1.78139 1.78628 1.79659 1.81432 1.81996 1.82689 1.85119 1.88292 1.89047 1.89631 1.90460 1.90804 1.91649 1.93654 1.94989 1.98684 2.00251 2.01857 2.03409 2.05802 2.06283 2.09462 2.10171 2.10554 2.10801 2.11132 2.11372 2.11901 2.12063 2.12394 2.13072 2.13189 2.15107 2.15889 2.16438 2.17244 2.18234 2.18972 2.19310 2.19646 2.20732 2.21298 2.21748 2.23355 2.23783 2.25736 2.26389 2.29157 2.32219 2.32941 2.35547 2.38712 2.39895 2.42500 2.44991 2.45624 2.46669 2.49040 2.51987 2.52326 2.53004 2.56316 2.57449 2.59762 2.60517 2.61790 2.65436 2.65861 2.68277 2.70963 2.71378 2.74224 2.78071 2.78859 2.79161 2.80282 2.80676 2.81137 2.83294 2.84292 2.90334 2.92014 2.93203 2.94612 2.95042 2.96167 2.97551 2.97892 3.00651 3.01784 3.06553 3.10838 3.11664 3.11780 3.12449 3.12600 3.19527 3.25458 3.30907 3.31477 3.31733 3.35910 3.36487 3.37960 3.38579 3.50561 3.50988 3.51184 3.51390 3.51894 3.52225 3.53521 3.54083 3.54243 3.55010 3.55360 3.58992 37.63692 37.64636 38.17719 49.68104 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 Rh C C C C C O C O C H H H C H H H C H H H C H H H C H H H C H H H 0.482510 0.041383 0.054377 0.040463 0.053497 -0.008301 -0.521230 0.654501 -0.516270 -0.425607 0.180235 0.195586 0.183725 -0.426787 0.175429 0.188463 0.182697 -0.431298 0.185833 0.196507 0.178689 -0.424767 0.179095 0.190103 0.175641 -0.425857 0.182865 0.192729 0.179600 -0.482540 0.196166 0.193045 0.179518 1.00000 -5.5293 -0.2209 0.3447 5.5444 -76.6527 -90.2764 -82.0259 -0.5324 1.2752 0.5000 6.3323 -7.2914 0.9591 -0.5324 1.2752 0.5000 72.0796 0.5513 -2.3741 -27.3260 -2.8424 -19.3044 -9.5079 -1.1886 2.1129 0.9858 -1841.4300 -1057.1099 -918.9249 -4.7331 -5.0124 1.2103 -0.5511 -5.5755 -0.0125 -547.8281 -487.0241 -330.7203 3.3652 2.1048 -5.6798 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 0 279.0327 AuxInfo=1/0/N:10,14,26,18,22,6,5,4,3,2;30,8,7,9;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;/rA:33RhCCCCCOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s7;s1s8;s6;s10;s10;s10;s5;s14;s14;s14;s3;s18;s18;s18;s2;s22;s22;s22;s4;s26;s26;s26;s8;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161817 0.000000 2.163731 1.453149 0.000000 2.145960 1.422959 2.331255 0.000000 2.147437 2.331129 1.423299 2.346050 0.000000 2.093339 2.321525 2.321835 1.451234 1.451235 0.000000 2.164588 3.910793 4.306559 3.448909 4.139057 3.559148 0.000000 2.526952 4.614796 4.626618 4.244008 4.262857 3.956779 1.273242 0.000000 2.163328 4.309043 3.935250 4.118185 3.459846 3.538547 2.180104 1.273424 0.000000 3.197115 3.762853 3.764191 2.617675 2.620047 1.488247 4.000894 4.253486 3.962569 0.000000 3.492947 4.438974 4.123409 3.483961 2.787490 2.141362 4.251417 4.173430 3.695073 1.091051 0.000000 4.104622 4.200564 4.239795 3.054272 3.140473 2.113871 5.020812 5.343328 5.034897 1.095940 1.773031 0.000000 3.399117 4.141672 4.425245 2.830561 3.453676 2.141460 3.589068 3.977962 4.019380 1.091728 1.775241 1.771734 0.000000 3.243007 3.782587 2.608510 3.786049 1.489337 2.609490 5.039414 4.806332 3.746594 3.184504 2.835046 3.618931 4.144525 0.000000 3.575923 4.152295 2.780094 4.468148 2.145807 3.478582 5.422340 5.068123 3.888137 4.212178 3.833815 4.699712 5.113633 1.090717 0.000000 4.148993 4.280480 3.167092 4.225874 2.114804 3.053896 5.966348 5.810574 4.798862 3.435663 3.128002 3.536760 4.501302 1.095346 1.772622 0.000000 3.398927 4.419232 3.417055 4.155703 2.141519 2.809662 4.807458 4.387918 3.335187 2.935957 2.253832 3.507895 3.796597 1.091898 1.773290 1.769931 0.000000 3.265899 2.608183 1.489877 3.767086 2.606453 3.773881 5.346258 5.512552 4.685882 5.163881 5.376972 5.608866 5.873407 3.217904 2.868785 3.709222 4.147874 0.000000 3.465213 2.796257 2.142431 4.120918 3.430635 4.411254 5.332278 5.575643 4.891829 5.858281 6.135617 6.381743 6.432407 4.176204 3.784377 4.763847 5.013158 1.092051 0.000000 4.177003 3.068501 2.116659 4.222216 3.140782 4.273754 6.294178 6.527037 5.701433 5.625649 5.895662 5.877933 6.415161 3.658091 3.359248 3.844370 4.701064 1.095693 1.767732 0.000000 3.556629 3.474975 2.147827 4.452859 2.789315 4.145937 5.575338 5.489430 4.485203 5.391089 5.383095 5.899651 6.156986 2.893968 2.211374 3.462167 3.758371 1.091087 1.775177 1.771706 0.000000 3.261249 1.490252 2.607625 2.607037 3.767035 3.774147 4.637259 5.488533 5.349720 5.162700 5.897539 5.546184 5.406747 5.161141 5.372664 5.635626 5.851788 3.152378 2.861147 3.451139 4.167920 0.000000 3.627422 2.147099 3.492678 2.765635 4.461039 4.137128 4.525640 5.558222 5.664236 5.371888 6.207392 5.754525 5.406679 5.920741 6.235857 6.414325 6.495197 4.202154 3.875513 4.535047 5.181153 1.090717 0.000000 4.161094 2.118975 3.002157 3.206351 4.193827 4.304645 5.681467 6.505812 6.274220 5.675501 6.438345 5.877416 6.028403 5.511834 5.709038 5.803304 6.326357 3.317974 3.112343 3.256380 4.405197 1.095341 1.773116 0.000000 3.389486 2.141854 2.839001 3.394406 4.138588 4.391885 4.711242 5.443403 5.266420 5.827218 6.436178 6.332849 6.079480 5.407537 5.413711 6.000157 6.099185 2.956301 2.310988 3.400862 3.889264 1.092996 1.775210 1.766900 0.000000 3.239181 2.603576 3.780797 1.489344 3.788194 2.614294 3.722278 4.769202 5.002313 3.188901 4.209510 3.462617 2.934432 5.167914 5.918154 5.542227 5.400349 5.158096 5.372068 5.556807 5.905164 3.210306 2.832829 3.773229 4.102292 0.000000 3.472984 3.445986 4.435121 2.142283 4.143723 2.778696 3.457882 4.457921 4.840379 2.858481 3.838532 3.209559 2.260746 5.373094 6.204279 5.777555 5.387142 5.877650 6.144581 6.363249 6.498498 4.199899 3.804161 4.836865 5.002542 1.091188 0.000000 4.154744 3.095543 4.250391 2.114862 4.262698 3.131218 4.809636 5.823908 5.978719 3.579215 4.661362 3.512739 3.439186 5.598852 6.402162 5.775236 5.917942 5.580866 5.866245 5.780180 6.395020 3.571533 3.205660 3.834133 4.596625 1.095414 1.770916 0.000000 3.484753 2.800796 4.156759 2.144139 4.452607 3.452316 3.685000 4.872013 5.263397 4.167636 5.130319 4.535876 3.832854 5.893723 6.521471 6.366274 6.161235 5.385347 5.378096 5.831885 6.198768 2.921351 2.223451 3.589693 3.713981 1.091212 1.773312 1.772116 0.000000 4.017837 6.089863 6.102474 5.666107 5.686089 5.347853 2.411943 1.492297 2.409785 5.407899 5.198516 6.487936 4.987688 6.061405 6.274288 7.060822 5.485738 6.914211 6.926181 7.953152 6.798402 6.887397 6.869967 7.931367 6.781132 6.020126 5.554842 7.078635 6.058899 0.000000 4.452971 6.474769 6.467207 6.258557 6.244068 6.062429 2.936003 2.111246 2.884663 6.309041 6.121778 7.399785 5.946150 6.628852 6.686238 7.679450 6.143882 7.093242 6.958929 8.169857 6.945678 7.105030 7.099171 8.169382 6.835646 6.657358 6.308245 7.742378 6.559064 1.095117 0.000000 4.531854 6.464635 6.683451 5.876462 6.257402 5.683376 2.579832 2.135138 3.266036 5.600262 5.507149 6.632392 4.981174 6.759854 7.093823 7.705176 6.174284 7.624697 7.622710 8.632136 7.619824 7.201283 7.025057 8.256480 7.189092 5.960224 5.362757 7.000781 5.944530 1.090629 1.775315 0.000000 4.528967 6.668110 6.491865 6.198712 5.887017 5.635910 3.246547 2.132220 2.596601 5.515176 5.096218 6.575833 5.175610 6.001857 6.198920 6.967748 5.275574 7.274104 7.404768 8.297567 7.020124 7.609770 7.685491 8.612574 7.526612 6.658394 6.138936 7.673537 6.837766 1.091138 1.771906 1.794125 0.000000 C12H18O2Rh(1+) 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 0 279.0327 AuxInfo=1/0/N:10,14,26,18,22,6,5,4,3,2;30,8,7,9;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;/rA:33RhCCCCCOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s7;s1s8;s6;s10;s10;s10;s5;s14;s14;s14;s3;s18;s18;s18;s2;s22;s22;s22;s4;s26;s26;s26;s8;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7235585 0.4340889 0.4115154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 338 338 338 338 338 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 338 338 338 338 338 MxSgAt= 33 MxSgA2= 33. 1 Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+02 4.53D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D+01 2.70D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.22D+00 3.11D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 6.17D-02 3.80D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.38D-04 3.86D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.94D-06 2.64D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.51D-08 1.33D-05. 30 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 7.59D-11 9.47D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 3.82D-13 7.01D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.88D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.689 -0.155 198.518 2.806 1.361 198.044 206.853 -0.061 168.551 -6.200 0.588 162.293 -2.17538386e+00 -8.68999822e-02 1.35596503e-01 2.40689231e+02 -1.54879630e-01 1.98517967e+02 2.80579745e+00 1.36142321e+00 1.98044004e+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 45 6 6 6 6 6 8 6 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000318044 0.000047045 -0.001073833 -0.000003081 -0.000674704 -0.000117080 -0.000449005 0.000135484 0.000344047 -0.000136683 -0.000088494 0.000037049 -0.000263139 0.000491476 0.000239565 0.000464837 0.000054730 0.000198934 0.000305611 0.000232587 0.000039271 -0.000309072 0.000016979 0.000139093 0.000741339 -0.000256992 0.000461703 -0.000122888 0.000214260 0.000076431 -0.000044627 -0.000048213 -0.000023425 -0.000034522 0.000025989 -0.000000560 0.000034425 -0.000078962 0.000009285 0.000131183 -0.000044414 -0.000088776 0.000039404 0.000083760 0.000159914 0.000024756 0.000020418 0.000022267 0.000062251 0.000069798 -0.000019365 0.000008821 0.000055056 0.000022644 -0.000043527 -0.000128837 -0.000012430 0.000006320 0.000008697 -0.000014395 -0.000055036 0.000014203 -0.000053725 -0.000004217 -0.000156963 -0.000081798 -0.000067216 0.000007994 0.000045654 -0.000022695 0.000021071 -0.000049045 0.000066068 0.000169632 -0.000095306 -0.000027099 -0.000153511 0.000015780 -0.000004513 0.000018957 -0.000127420 -0.000038981 0.000011581 -0.000043722 0.000098393 0.000049077 -0.000111161 -0.000103509 -0.000077618 -0.000031484 0.000022565 0.000007462 0.000059944 0.000008907 -0.000022156 0.000037165 0.000032975 -0.000025395 0.000034780 0.001073833 0.000205300 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D+02 4.52D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.08D+01 2.36D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.10D+00 3.31D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.93D-02 4.03D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.14D-04 3.49D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.74D-06 2.19D-04. 99 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.43D-08 9.60D-06. 30 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 7.31D-11 7.49D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 3.59D-13 5.77D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.69D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.83D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+02 4.56D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.45D+01 2.81D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.12D+00 2.91D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.58D-02 3.56D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.96D-04 3.72D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.62D-06 2.46D-04. 99 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.32D-08 1.11D-05. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 6.57D-11 7.87D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 3.37D-13 7.08D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.67D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.65D-15 Solved reduced A of dimension 730 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+02 4.53D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.22D+01 2.62D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.95D+00 3.10D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.42D-02 3.53D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.85D-04 3.48D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.59D-06 2.28D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.35D-08 1.16D-05. 29 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 6.80D-11 7.80D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 3.35D-13 5.84D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.62D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+02 4.55D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.49D+01 2.80D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.01D+00 2.88D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.20D-02 3.49D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.71D-04 3.69D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.43D-06 2.35D-04. 99 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.21D-08 1.16D-05. 32 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.94D-11 7.33D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D-13 7.22D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.51D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 731 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+02 4.48D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.26D+01 2.72D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.12D+00 3.26D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.73D-02 3.96D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.97D-04 4.03D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.59D-06 2.49D-04. 96 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.29D-08 1.07D-05. 32 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 6.21D-11 6.85D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 3.02D-13 5.69D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.44D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+02 4.45D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.11D+01 2.47D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.14D+00 3.26D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.91D-02 4.09D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.05D-04 4.07D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.62D-06 2.49D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.31D-08 9.76D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 6.24D-11 6.34D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 3.01D-13 5.55D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.40D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D+02 4.49D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.31D+01 2.77D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.07D+00 3.09D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.45D-02 3.71D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.80D-04 3.84D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.51D-06 2.38D-04. 99 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.25D-08 1.13D-05. 32 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 6.09D-11 7.16D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D-13 6.19D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.46D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 731 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D+02 4.44D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.92D+01 2.46D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.90D+00 2.96D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.28D-02 3.70D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.61D-04 3.71D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.30D-06 2.24D-04. 96 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.16D-08 9.37D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.54D-11 7.26D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.63D-13 5.89D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.24D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+02 4.47D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.05D+01 2.64D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.81D+00 2.82D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.95D-02 3.43D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.44D-04 3.55D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.26D-06 2.22D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.16D-08 1.05D-05. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.75D-11 6.90D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.76D-13 5.32D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.31D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D+02 4.43D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.91D+01 2.59D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.79D+00 2.78D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.93D-02 3.35D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.42D-04 3.42D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.21D-06 2.12D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.11D-08 9.29D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.39D-11 7.27D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.59D-13 4.92D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.23D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.10D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.45D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.73D+01 2.08D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.74D+00 2.92D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.99D-02 3.33D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.50D-04 3.27D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.25D-06 2.10D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.16D-08 9.68D-06. 29 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.81D-11 7.40D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.82D-13 5.35D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.34D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 726 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.93D+01 4.41D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.73D+01 2.50D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.74D+00 2.84D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.74D-02 3.48D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.25D-04 3.35D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.04D-06 2.01D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.02D-08 9.39D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.99D-11 6.81D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.40D-13 4.77D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.12D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.45D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.73D+01 2.07D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.76D+00 2.90D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.07D-02 3.44D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.54D-04 3.30D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.28D-06 2.12D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.18D-08 9.11D-06. 29 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.94D-11 7.41D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.88D-13 5.47D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.37D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 726 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.83D+01 4.32D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.44D+01 1.79D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.48D+00 2.72D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.22D-02 3.20D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.92D-04 3.11D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.85D-06 1.88D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.08D-09 9.41D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.28D-11 6.72D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.02D-13 4.47D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.48D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 9.02D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.87D+01 4.40D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.74D+01 2.43D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.67D+00 2.80D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.69D-02 3.18D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.31D-04 3.06D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.18D-06 2.04D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.12D-08 9.95D-06. 29 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.65D-11 8.13D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.75D-13 5.62D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.29D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.87D+01 4.35D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.56D+01 2.07D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.61D+00 2.95D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.51D-02 3.53D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.11D-04 3.05D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.98D-06 1.85D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D-09 9.29D-06. 32 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.78D-11 6.80D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.30D-13 4.77D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.07D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 730 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.99D+01 4.43D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.89D+01 2.57D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.80D+00 2.80D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.94D-02 3.37D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.41D-04 3.40D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.19D-06 2.08D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.10D-08 9.02D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.34D-11 7.08D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.57D-13 4.94D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.22D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.86D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.99D+01 4.43D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.91D+01 2.58D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.79D+00 2.79D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.93D-02 3.36D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.42D-04 3.42D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.21D-06 2.11D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.11D-08 9.20D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.38D-11 7.23D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.58D-13 4.93D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.23D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D+02 4.47D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.86D+01 2.22D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.77D+00 3.00D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.09D-02 3.55D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.57D-04 3.38D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.36D-06 2.21D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.21D-08 9.96D-06. 29 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.99D-11 7.54D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.86D-13 5.08D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.36D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-15 Solved reduced A of dimension 726 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.80D+01 4.31D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.45D+01 1.95D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.45D+00 2.83D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.10D-02 3.01D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.87D-04 3.00D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.87D-06 1.89D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.49D-09 8.94D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.61D-11 6.34D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.22D-13 4.41D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.04D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.75D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.91D+01 4.40D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.62D+01 2.40D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.56D+00 2.77D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.34D-02 3.21D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.03D-04 3.26D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.93D-06 2.00D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.59D-09 9.41D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.54D-11 7.27D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.15D-13 4.33D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.02D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.82D+01 4.17D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.33D+01 1.96D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.45D+00 3.05D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.22D-02 2.67D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.91D-04 2.33D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.81D-06 1.63D-04. 96 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.39D-09 8.84D-06. 30 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.80D-11 7.39D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.42D-13 5.39D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.14D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.47D-15 Solved reduced A of dimension 726 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.89D+01 4.34D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.59D+01 2.35D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.48D+00 3.01D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.15D-02 3.31D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.92D-04 3.11D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.86D-06 1.89D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.16D-09 8.45D-06. 30 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.33D-11 5.72D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.05D-13 4.37D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.65D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.89D+01 4.35D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.56D+01 2.23D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.43D+00 2.72D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.01D-02 2.89D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.81D-04 2.97D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.79D-06 1.79D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 8.89D-09 9.29D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.26D-11 6.90D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.01D-13 4.58D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.49D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.91D+01 4.39D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.59D+01 2.31D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.69D+00 2.88D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.68D-02 3.29D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.20D-04 3.10D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.98D-06 1.81D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.96D-09 9.20D-06. 30 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.80D-11 6.83D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.31D-13 4.67D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.09D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 6.29D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.93D+01 4.39D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.70D+01 2.05D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.80D+00 2.95D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.02D-02 3.08D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.43D-04 2.98D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.15D-06 1.82D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.07D-08 9.24D-06. 30 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 5.08D-11 7.38D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.43D-13 4.72D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.15D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.89D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.54D+01 2.41D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.56D+00 2.84D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.33D-02 3.43D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.99D-04 3.25D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.87D-06 2.00D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.51D-09 9.65D-06. 30 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.56D-11 6.99D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.20D-13 4.09D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.03D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.73D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.41D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.67D+01 1.98D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.76D+00 2.98D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.94D-02 3.49D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.34D-04 3.35D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.08D-06 1.98D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.02D-08 9.40D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.81D-11 7.10D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.27D-13 4.36D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.07D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.40D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.66D+01 2.08D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.65D+00 2.79D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.61D-02 3.21D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.17D-04 3.15D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.01D-06 1.87D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D-09 9.55D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.71D-11 7.06D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.23D-13 4.90D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.06D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.39D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.62D+01 2.28D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.58D+00 2.74D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.42D-02 3.18D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.06D-04 3.18D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.94D-06 1.94D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.64D-09 9.69D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.58D-11 7.19D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.16D-13 4.83D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.02D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.79D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.39D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.04D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.53D+00 2.72D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.31D-02 3.12D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.99D-04 3.14D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.90D-06 1.92D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.41D-09 9.86D-06. 32 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.47D-11 7.39D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.12D-13 4.99D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.97D+01 4.40D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.67D+01 2.47D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.66D+00 2.79D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.64D-02 3.28D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.19D-04 3.26D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.01D-06 1.97D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.96D-09 9.79D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.71D-11 7.12D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.22D-13 4.67D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.05D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.61D+01 2.46D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.57D+00 2.74D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.39D-02 3.15D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D-04 3.18D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.93D-06 1.96D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.55D-09 9.58D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.52D-11 6.95D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.14D-13 4.61D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.02D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.58D+01 1.80D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.54D+00 2.73D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.34D-02 3.11D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.01D-04 3.15D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.91D-06 1.93D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.40D-09 9.51D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.44D-11 6.88D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.10D-13 4.35D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.93D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.92D+01 4.36D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.56D+01 1.88D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.51D+00 2.72D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.23D-02 3.14D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.95D-04 3.11D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.86D-06 1.94D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.20D-09 8.42D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D-11 6.25D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.14D-13 4.55D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.02D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.41D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D+00 2.75D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.35D-02 3.13D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.02D-04 3.15D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.92D-06 1.94D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.48D-09 8.90D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.50D-11 6.64D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.13D-13 4.60D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.61D+01 2.35D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.57D+00 2.74D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.40D-02 3.15D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.05D-04 3.17D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.94D-06 1.95D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.56D-09 9.36D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.52D-11 6.89D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.14D-13 4.67D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.61D+01 2.02D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.57D+00 2.72D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D-02 3.15D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.06D-04 3.20D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.94D-06 1.96D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.57D-09 9.64D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.54D-11 6.84D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.16D-13 4.40D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.02D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.59D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.57D+01 1.80D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.51D+00 2.74D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.27D-02 3.07D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.97D-04 3.11D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.88D-06 1.91D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.27D-09 9.56D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.39D-11 6.89D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.08D-13 4.41D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.89D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.85D+01 4.33D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.53D+01 2.41D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.47D+00 2.59D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.11D-02 3.13D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.87D-04 3.09D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.79D-06 2.01D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 8.94D-09 8.51D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.41D-11 6.49D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.16D-13 4.83D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.05D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.59D+01 2.03D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.53D+00 2.78D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.34D-02 3.06D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.02D-04 3.10D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.91D-06 1.89D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.42D-09 9.62D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.45D-11 6.92D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.11D-13 4.72D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.32D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.58D+01 1.95D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.53D+00 2.71D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.33D-02 3.04D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.01D-04 3.10D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.90D-06 1.87D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.33D-09 8.78D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.42D-11 6.14D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.10D-13 4.32D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.34D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.54D+00 2.75D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.28D-02 3.18D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.95D-04 2.88D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.86D-06 1.74D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.25D-09 9.43D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.45D-11 6.88D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.12D-13 5.02D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.90D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 9.26D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.59D+01 1.95D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.54D+00 2.73D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.33D-02 3.00D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.00D-04 3.05D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.90D-06 1.85D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.35D-09 9.56D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D-11 6.75D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.10D-13 4.49D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.56D+01 2.02D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.51D+00 2.73D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.25D-02 3.00D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.95D-04 3.04D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.86D-06 1.87D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.18D-09 9.68D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.35D-11 6.99D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.06D-13 4.51D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.67D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.57D+01 1.80D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.53D+00 2.72D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.33D-02 3.04D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.00D-04 3.07D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.90D-06 1.87D-04. 96 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.33D-09 9.71D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.40D-11 6.99D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.08D-13 4.43D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.86D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.93D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.56D+01 2.21D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.52D+00 3.00D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.25D-02 3.38D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.95D-04 3.06D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.87D-06 1.89D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.23D-09 8.79D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.42D-11 6.60D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.11D-13 4.76D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.61D+01 2.13D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.56D+00 2.70D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.36D-02 3.13D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.01D-04 3.20D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.90D-06 1.98D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.30D-09 9.76D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.39D-11 7.12D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.07D-13 4.17D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.87D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.95D+01 4.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.58D+01 1.76D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.54D+00 2.73D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.32D-02 3.09D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.99D-04 3.13D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.89D-06 1.93D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.33D-09 9.37D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.41D-11 6.85D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-13 4.62D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.86D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.57D+01 1.82D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.52D+00 2.73D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.31D-02 3.07D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.99D-04 3.11D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.89D-06 1.91D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.31D-09 9.33D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.39D-11 6.82D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.07D-13 4.37D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.83D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.90D+01 4.36D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.56D+01 2.43D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.51D+00 2.99D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.22D-02 3.28D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.94D-04 3.09D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.84D-06 1.96D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.19D-09 8.39D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.48D-11 6.32D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.19D-13 4.77D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.06D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.34D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.56D+01 1.87D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.52D+00 2.75D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.24D-02 3.11D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.93D-04 3.06D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.85D-06 1.88D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.16D-09 9.61D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.37D-11 6.95D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.06D-13 5.30D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.75D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.58D+01 2.03D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.54D+00 2.97D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.37D-02 3.26D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.03D-04 3.07D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.91D-06 1.87D-04. 96 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.38D-09 9.29D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.44D-11 6.62D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.10D-13 5.07D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.98D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.66D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.59D+01 1.83D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.54D+00 3.05D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.36D-02 3.36D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.03D-04 3.08D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.91D-06 1.88D-04. 96 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.38D-09 9.46D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.44D-11 6.77D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.10D-13 4.96D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.62D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.59D+01 1.81D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D+00 3.05D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.37D-02 3.35D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D-04 3.08D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.91D-06 1.88D-04. 96 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.40D-09 9.45D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.45D-11 6.78D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.11D-13 5.04D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 727 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.06D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D+00 3.04D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.38D-02 3.35D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D-04 3.08D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.92D-06 1.89D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.41D-09 9.46D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D-11 6.96D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-13 5.01D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.93D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.19D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D+00 3.05D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.38D-02 3.36D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D-04 3.09D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.92D-06 1.89D-04. 97 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.41D-09 9.47D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D-11 6.98D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-13 4.99D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.92D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.46D-15 Solved reduced A of dimension 728 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.40D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D+00 3.08D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.38D-02 3.39D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.05D-04 3.10D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.92D-06 1.90D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.42D-09 9.47D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.44D-11 6.98D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-13 5.08D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.92D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.44D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D+00 3.08D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.38D-02 3.40D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.05D-04 3.10D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.92D-06 1.90D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.42D-09 9.46D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.44D-11 7.00D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-13 5.05D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.92D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.93D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -728.916760864666 -728.916761833467 -0.000000968802 -728.916761897035 -0.000000063567 -728.916761898642 -0.000000001607 -728.916761899108 -0.000000000466 -728.916761899238 -0.000000000130 -728.916761899289 -0.000000000051 -728.916761899343 -0.000000000054 -728.916761899366 -0.000000000023 -728.916761899361 0.000000000005 -728.916761899 10 6.548902990790e+02 -4.142009428232e+03 1.513484126221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710641843 LenY= 6710526481 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= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.43D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D+00 3.08D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.38D-02 3.40D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D-04 3.10D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.92D-06 1.90D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.42D-09 9.46D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D-11 6.97D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-13 5.07D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.91D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.93D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.679 0.161 198.029 3.874 0.042 192.279 205.207 0.057 168.022 -8.860 0.026 162.955 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Rotating derivatives to standard orientation. PT386403S Mon Mar 4 21:37:55 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 22 26 30 Rh C C C C C O C O C C C C C C 0.482510 0.041383 0.054377 0.040463 0.053497 -0.008301 -0.521230 0.654501 -0.516270 0.133939 0.119802 0.129731 0.120071 0.129337 0.086188 1.00000 -19.28877 -19.28835 -10.44044 -10.37827 -10.37406 -10.37351 -10.37156 -10.37057 -10.31134 -10.31120 -10.31070 -10.31031 -10.31008 -10.30077 -3.40090 -2.17470 -2.13249 -2.13098 -1.20524 -1.09443 -1.05696 -0.92605 -0.92397 -0.85114 -0.84698 -0.84616 -0.84371 -0.76047 -0.75556 -0.65040 -0.65021 -0.64378 -0.59450 -0.58202 -0.58057 -0.57360 -0.56495 -0.54255 -0.54157 -0.53798 -0.53761 -0.50712 -0.50625 -0.50408 -0.50192 -0.49893 -0.49602 -0.48970 -0.47912 -0.47792 -0.45973 -0.45647 -0.45612 -0.42568 -0.42561 -0.40957 -0.38631 -0.37811 -0.37270 -0.36723 -0.34023 -0.04619 -0.02552 0.03640 0.06372 0.07124 0.07898 0.08109 0.09923 0.10024 0.12601 0.17355 0.17751 0.17761 0.19721 0.19810 0.20115 0.20998 0.21587 0.21909 0.22496 0.23312 0.23609 0.23832 0.24155 0.24630 0.25700 0.26619 0.26956 0.27745 0.27826 0.28691 0.29403 0.30133 0.30714 0.30785 0.32009 0.32516 0.33863 0.34343 0.35296 0.35747 0.37069 0.37937 0.38005 0.39648 0.46781 0.47128 0.47218 0.49953 0.53946 0.54995 0.55178 0.56505 0.57744 0.58768 0.60913 0.62667 0.63409 0.65772 0.66976 0.68260 0.69317 0.70278 0.70844 0.71825 0.72529 0.74106 0.74148 0.74543 0.75414 0.75936 0.77928 0.78272 0.78743 0.79730 0.82901 0.83253 0.84053 0.85124 0.85897 0.87128 0.87665 0.87770 0.93269 0.94387 0.94594 0.95689 0.96352 0.96808 0.96968 0.97644 0.97938 0.98981 0.99027 0.99390 1.00393 1.00449 1.01782 1.02435 1.03603 1.04588 1.06135 1.07100 1.09542 1.09678 1.11087 1.11877 1.15425 1.15848 1.18587 1.18901 1.22365 1.23729 1.24895 1.26143 1.26494 1.28427 1.29596 1.30930 1.31927 1.34380 1.35021 1.36550 1.40954 1.43433 1.46918 1.50809 1.51071 1.56834 1.57161 1.58390 1.59532 1.62583 1.63904 1.65185 1.72206 1.72610 1.74686 1.77227 1.77603 1.78854 1.79060 1.80033 1.80252 1.80897 1.83096 1.85693 1.88100 1.89074 1.89962 1.90648 1.91606 1.91821 1.93169 1.95809 1.97302 1.99704 2.02151 2.03935 2.05826 2.06464 2.09605 2.10356 2.10706 2.10927 2.11059 2.11690 2.11894 2.12383 2.12822 2.13191 2.13338 2.14205 2.15541 2.16947 2.17425 2.18460 2.19124 2.19288 2.19899 2.21159 2.21453 2.21484 2.23112 2.24058 2.24811 2.28249 2.29532 2.31911 2.32794 2.36013 2.37996 2.39126 2.42174 2.45092 2.45802 2.46606 2.49450 2.52088 2.52458 2.53399 2.56319 2.57109 2.59799 2.60613 2.64839 2.65511 2.65795 2.66200 2.71004 2.71484 2.74564 2.78149 2.78872 2.79294 2.80389 2.80776 2.80936 2.83074 2.85831 2.90360 2.92711 2.93200 2.94479 2.95198 2.95433 2.97239 2.98438 3.01258 3.01790 3.06503 3.11248 3.11628 3.11841 3.12758 3.13168 3.19188 3.22077 3.30756 3.31361 3.32034 3.35349 3.36438 3.38102 3.38536 3.50570 3.51102 3.51543 3.51908 3.52111 3.52229 3.53743 3.53839 3.54159 3.55092 3.55316 3.59029 37.63927 37.66725 38.14314 49.65673 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 Rh C C C C C O C O C H H H C H H H C H H H C H H H C H H H C H H H 0.514240 0.045045 0.048227 0.048926 0.047197 -0.030806 -0.514755 0.656317 -0.514776 -0.423669 0.178279 0.193161 0.183088 -0.427179 0.176404 0.190350 0.185332 -0.428773 0.177450 0.192401 0.178610 -0.428361 0.175599 0.190397 0.181132 -0.426143 0.180102 0.191109 0.180789 -0.483340 0.198707 0.181431 0.183510 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 22 26 30 Rh C C C C C O C O C C C C C C 0.514240 0.045045 0.048227 0.048926 0.047197 -0.030806 -0.514755 0.656317 -0.514776 0.130858 0.124907 0.119688 0.118767 0.125857 0.080308 1.00000 -2.09722218e+00 4.08220881e-03 2.85951121e-01 2.45678670e+02 1.61268195e-01 1.98029465e+02 3.87391082e+00 4.17563060e-02 1.92279111e+02 -34.1323 -16.5170 -0.0006 -0.0001 0.0002 35.9831 55.0999 58.7977 71.1229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3300 57.8514 70.8252 80.7487 90.3620 110.5556 113.8923 127.8032 147.4347 158.4525 160.3120 166.8546 177.5334 196.7561 240.8864 269.2964 308.6791 316.8352 327.3277 330.9298 370.5810 449.5551 475.2838 492.4369 499.8650 542.9115 543.6027 565.6103 605.6418 615.8563 627.8285 636.0417 703.8137 821.1072 824.4719 974.0576 980.8656 998.9820 1033.3689 1043.0787 1045.0308 1046.6655 1054.8203 1056.1748 1074.6653 1107.4934 1118.2267 1134.4157 1196.0259 1200.4679 1391.7762 1400.8349 1403.3574 1414.5228 1417.2623 1428.1292 1446.7073 1448.8632 1451.6200 1453.3221 1460.6326 1465.5363 1470.2197 1473.2907 1475.9937 1479.2468 1490.0715 1494.1159 1507.3951 1512.3039 1518.8717 1540.0911 1545.4761 1565.0807 1580.9801 3075.5463 3075.8959 3077.3498 3080.4313 3081.1005 3084.3651 3153.0181 3158.6157 3160.1024 3162.6414 3164.7805 3171.0728 3185.5609 3188.2628 3191.1080 3192.6573 3197.1793 3204.4373 3.3499 2.6113 1.0204 1.2124 1.1138 1.3237 3.9087 1.0913 2.5320 3.1845 2.8816 2.9281 1.1635 3.6205 5.0689 4.6048 5.9478 2.4905 2.7352 2.7570 2.4984 4.0531 4.8303 4.1979 4.8031 4.2811 4.3994 2.5052 4.0095 2.6932 3.7616 3.7818 6.4138 2.4033 2.4136 6.5846 1.4814 1.4947 1.4799 1.4682 1.4747 1.4516 1.5551 1.5456 1.8712 1.8351 1.8049 1.7315 3.5935 3.3511 1.2834 1.4493 1.4639 1.2431 1.2028 1.1772 1.5937 1.1238 1.7127 1.4213 1.1479 1.0420 1.0989 1.3715 1.0920 1.3818 1.1914 1.5019 1.6510 1.5874 1.3761 5.2583 2.5952 2.9224 5.5386 1.0407 1.0390 1.0398 1.0410 1.0404 1.0386 1.1009 1.0978 1.0970 1.0973 1.0978 1.0984 1.1037 1.1048 1.1048 1.1039 1.1025 1.1068 0.0056 0.0051 0.0030 0.0047 0.0054 0.0095 0.0299 0.0105 0.0324 0.0471 0.0436 0.0480 0.0216 0.0826 0.1733 0.1968 0.3339 0.1473 0.1727 0.1779 0.2022 0.4826 0.6429 0.5998 0.7071 0.7435 0.7660 0.4722 0.8665 0.6018 0.8736 0.9014 1.8719 0.9547 0.9667 3.6809 0.8397 0.8788 0.9311 0.9411 0.9489 0.9369 1.0194 1.0158 1.2733 1.3261 1.3297 1.3129 3.0286 2.8454 1.4647 1.6757 1.6986 1.4654 1.4235 1.4146 1.9652 1.3899 2.1264 1.7687 1.4429 1.3185 1.3995 1.7540 1.4016 1.7815 1.5586 1.9754 2.2103 2.1390 1.8704 7.3483 3.6521 4.2176 8.1564 5.8001 5.7915 5.8015 5.8203 5.8191 5.8213 6.4483 6.4528 6.4543 6.4669 6.4785 6.5076 6.5987 6.6167 6.6283 6.6296 6.6402 6.6960 1.4052 0.8533 1.0645 0.2030 0.9342 1.0487 0.9325 1.2694 1.1766 8.8958 14.0147 2.0131 1.1720 12.5202 4.2077 1.1731 71.3319 5.9161 7.6530 0.5086 0.0957 15.4224 33.1925 2.2850 20.2275 0.0513 0.0537 0.3003 11.0440 23.7708 0.7532 1.7666 214.8400 0.4351 0.2375 41.8436 0.4009 1.3465 7.0033 49.9908 53.8783 48.3055 3.8916 1.0902 19.1306 28.0084 25.9858 0.6449 1.3763 1.8997 7.7482 1.0599 0.1898 12.5507 10.8553 10.6815 0.1402 90.7420 1.5277 2.5070 7.8493 13.4078 66.9614 4.1683 1.1021 38.5992 9.1868 9.8030 19.1199 41.1866 109.7984 576.3062 78.5639 7.2615 345.5705 1.6457 1.0647 5.4249 4.9570 1.8650 0.1353 2.3164 6.0940 4.1769 4.3276 4.9229 2.2680 10.6274 3.9564 8.7452 4.3545 9.5434 2.9989 -0.02 0.03 -0.05 0.01 -0.01 0.01 -0.04 -0.01 0.03 0.06 0.01 -0.01 -0.00 0.01 0.00 0.06 0.01 -0.02 -0.05 -0.03 -0.05 -0.01 -0.05 0.07 0.03 -0.03 0.03 0.12 0.03 -0.05 0.11 0.04 -0.09 0.16 0.02 -0.02 0.14 0.05 -0.09 -0.02 0.01 0.01 -0.16 0.02 0.03 0.06 -0.05 0.12 0.04 0.04 -0.12 -0.13 -0.02 0.07 -0.16 -0.00 0.05 -0.12 -0.05 0.12 -0.16 -0.00 0.05 -0.01 -0.03 0.04 0.14 0.01 -0.05 -0.00 -0.18 0.19 -0.19 0.05 0.03 0.12 0.01 -0.02 0.12 0.04 -0.03 0.13 -0.03 -0.02 0.14 0.03 -0.03 0.00 -0.11 0.27 0.15 -0.12 0.32 -0.10 -0.13 0.33 -0.03 -0.13 0.34 -0.01 -0.04 -0.03 -0.04 0.01 0.02 0.02 0.01 0.01 -0.03 -0.01 0.01 0.06 -0.01 -0.00 0.03 -0.02 -0.01 0.05 0.04 0.01 -0.01 0.07 0.03 -0.07 0.04 -0.04 0.06 -0.05 -0.03 0.07 -0.05 -0.02 0.08 -0.07 -0.01 0.07 -0.05 -0.06 0.12 -0.01 -0.02 0.17 -0.02 -0.04 0.11 0.04 -0.05 0.11 -0.05 -0.00 0.04 0.02 0.01 0.01 0.00 0.01 0.05 0.06 0.02 0.08 0.00 -0.01 -0.12 0.04 0.03 -0.29 -0.01 0.09 -0.12 0.22 -0.04 0.00 -0.04 0.03 -0.07 -0.01 0.04 0.12 -0.07 -0.23 0.07 0.16 0.34 -0.41 -0.09 0.05 0.00 0.16 0.15 0.08 0.16 0.17 0.03 0.20 0.20 -0.10 0.20 0.16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.62 0.04 -0.00 -0.22 -0.50 -0.00 -0.27 0.48 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.00 -0.02 -0.00 0.02 -0.01 0.02 -0.02 0.00 0.01 -0.10 0.04 0.06 -0.02 -0.10 -0.01 0.05 0.06 -0.02 -0.05 0.00 0.01 -0.06 0.01 0.02 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.02 -0.02 -0.01 0.05 0.01 -0.01 -0.03 -0.10 -0.05 -0.08 0.01 0.03 0.02 0.02 -0.04 -0.08 -0.01 -0.01 0.02 0.12 -0.14 0.14 -0.01 -0.02 0.05 0.02 0.03 0.34 -0.03 -0.38 0.29 0.20 0.49 -0.44 -0.10 0.05 -0.00 -0.05 -0.03 -0.02 -0.05 -0.03 -0.01 -0.07 -0.04 0.03 -0.07 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.05 0.00 -0.04 0.03 0.07 0.01 -0.01 -0.00 0.01 0.00 0.00 0.02 -0.12 0.02 0.04 0.08 -0.04 0.12 0.06 0.02 -0.10 0.00 -0.05 -0.03 0.20 -0.01 -0.03 -0.04 -0.23 -0.16 -0.14 0.02 0.06 -0.02 0.02 0.00 -0.40 -0.07 0.26 -0.04 0.42 -0.30 0.37 -0.21 0.02 0.04 -0.01 -0.04 -0.04 0.01 0.07 -0.01 -0.11 -0.17 0.19 0.06 -0.07 -0.00 -0.01 0.01 0.00 -0.01 0.01 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -728.9167619 3.507E-9 7.993E-6 0.2774476 0.2958582 C01 [X(C12H18O2Rh1)] -2.1117059 -0.1253425 0.0715061 2.1317925 0.1982443 0.0962035 0.1650594 -0.0772596 0.0587946 0.018233 0.0758567 0.0724394 0.2133678 0.3825508 0.2778779 0.1226332 0.3490774 0.2317195 0.2136367 0.170887 0.006853 0.3056629 -0.0816601 0.5023018 0.0500947 -0.0034688 -0.147206 0.2760823 -0.1248414 0.341608 -0.0848545 0.18337 -0.1857296 -0.0582666 0.2589323 -0.4102147 -0.1217903 -0.4647438 0.296914 -0.0591507 -0.3460615 -0.0295868 -0.1224344 0.6453169 0.0550204 -0.1592338 0.120049 -0.1376556 0.1522546 -0.1060795 -0.3111822 0.0160405 0.0825133 0.2648865 -0.0412775 0.2748525 0.7370164 -2.0194477 -0.3465398 0.0047999 0.0084813 -1.0634713 0.1767559 -0.0462787 0.1274612 -0.4306991 2.5264466 0.075939 0.0163273 0.0927582 1.5077908 -0.4205056 0.0601949 -0.4170095 0.4577768 -2.0507655 0.1392987 -0.1819269 -0.1638019 -0.9468093 0.2282235 0.0003967 0.2949429 -0.5295634 0.0150091 0.0635248 0.1639966 -0.0128902 -0.0163603 -0.0575171 -0.0060266 -0.1206793 -0.3333741 0.0986543 -0.076353 -0.0429564 -0.0651552 -0.0347215 -0.0021994 0.0318416 0.0449016 0.0754342 0.0128051 -0.02585 0.0060058 -0.0050036 0.1159751 -0.0657988 0.0550932 -0.0491048 -0.0218668 0.0557353 0.054306 -0.0874993 0.1077177 0.0205675 0.0260473 -0.0218609 0.0128184 0.0694227 -0.0427366 0.1286683 0.0036919 0.0617244 -0.193913 -0.0259062 0.0510004 -0.0986806 0.0136981 0.1312553 -0.0139369 -0.0075495 0.0249525 0.0561121 0.0050071 -0.0084723 0.0927938 -0.0664848 0.0241115 0.0283335 0.0713982 0.0698684 -0.0116747 -0.0184861 0.0643184 0.0024378 0.0981741 0.0104758 -0.069385 -0.0800635 0.0110254 0.0512292 -0.0199231 -0.0990052 -0.0138382 0.076096 -0.2027318 0.0629751 -0.2445663 0.0233105 0.0110021 0.0381049 -0.0762221 0.0259854 -0.0684975 0.1074837 0.0491574 0.0545908 0.0605173 0.0023891 -0.0933368 -0.0334789 -0.0511005 0.0089098 -0.0422115 0.0076888 -0.0075228 0.0240808 0.1291333 0.03738 -0.061044 0.0302292 0.0092304 0.0934498 -0.0804482 0.0327961 -0.0477527 -0.0452445 0.0720492 -0.0487875 0.0266654 0.070021 -0.1545554 -0.2042455 -0.1258646 -0.058577 -0.0645888 -0.0545575 -0.0882975 -0.0909603 -0.0272493 0.0922074 0.0846216 -0.0303617 0.0077449 -0.036713 0.0298205 -0.0603571 0.0778449 0.06123 -0.0466379 -0.0156623 -0.0086 -0.0616221 0.023414 -0.0632747 -0.0209355 -0.049197 0.1080764 0.1038871 -0.0047756 0.0716599 -0.0734511 0.0643453 0.0222046 0.0372519 -0.0048831 -0.0517494 -0.0311866 -0.1092226 0.0991569 -0.0339166 -0.0956955 0.1055374 0.0424901 0.1376731 -0.1081851 0.0317701 -0.0014309 -0.1217724 -0.0792506 0.0682368 -0.020612 -0.0677882 -0.0015459 0.037472 0.0153178 0.0164242 0.0416742 -0.0200717 0.0566579 0.0816354 0.0769192 0.071051 0.0484379 0.1288215 0.0514355 -0.0075255 0.0190294 -0.0328928 -0.0268925 0.0436896 -0.0906883 0.023896 -0.6101217 -0.0433679 0.0397286 -0.0443468 0.0473621 -0.0162939 0.0879869 -0.009477 0.0062631 0.0407537 -0.0032329 0.0103991 -0.0009381 0.1315316 -0.0393215 0.0071383 -0.0407934 -0.005065 0.0237897 -0.0063634 -0.0128447 0.0099552 0.0358 0.0821735 -0.0621339 0.0731393 0.0436978 0.0293484 0.0080771 -0.0070565 -0.0275154 -0.0345739 -0.0333144 -0.0432833 -0.0320463 0.1177233 243.6927817|6.4746822|198.28978|8.5829012|-0.7080519|194.0046846 0.000000312 -0.000005437 -0.000003315 -0.000002290 0.000000968 0.000012036 0.000002992 -0.000001323 -0.000008625 -0.000002661 0.000006839 0.000006361 0.000001910 0.000002435 -0.000001261 0.000001612 0.000008744 -0.000002560 -0.000002123 -0.000004795 0.000007170 0.000000773 -0.000008360 -0.000001435 0.000003318 -0.000007785 -0.000011006 -0.000000820 0.000010342 -0.000001610 0.000004063 0.000011609 -0.000010358 0.000003036 0.000018369 -0.000004832 0.000001389 0.000014047 -0.000001549 0.000005558 0.000002227 -0.000013341 0.000005914 -0.000003800 -0.000015190 0.000006781 0.000006211 -0.000015483 0.000006831 0.000002213 -0.000016020 0.000000964 -0.000009657 -0.000002366 -0.000001898 -0.000012129 0.000000628 0.000000761 -0.000005348 -0.000002693 0.000002552 -0.000010741 -0.000008650 -0.000005546 -0.000001945 0.000012942 -0.000007703 -0.000000974 0.000015920 -0.000005240 -0.000000201 0.000013238 -0.000005670 -0.000009382 0.000012341 -0.000002585 0.000010193 0.000011026 -0.000003368 0.000011915 0.000010033 -0.000004824 0.000015298 0.000012285 -0.000006061 0.000007219 0.000017672 0.000000371 -0.000011154 -0.000002526 -0.000000374 -0.000017082 -0.000001597 -0.000000880 -0.000008097 0.000000864 0.000002906 -0.000010417 -0.000008101 279.0327 AuxInfo=1/0/N:10,14,26,18,22,6,5,4,3,2;30,8,7,9;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;/rA:33RhCCCCCOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s7;s1s8;s6;s10;s10;s10;s5;s14;s14;s14;s3;s18;s18;s18;s2;s22;s22;s22;s4;s26;s26;s26;s8;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP001 AF0193O@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 93 C1[X(C12H18O2Rh)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 279.0327 AuxInfo=1/0/N:10,14,26,18,22,6,5,4,3,2;30,8,7,9;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;/rA:33RhCCCCCOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s7;s1s8;s6;s10;s10;s10;s5;s14;s14;s14;s3;s18;s18;s18;s2;s22;s22;s22;s4;s26;s26;s26;s8;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 33 103 12 12 12 12 12 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 229.5000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "cat1.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 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 10 10 10 14 14 14 18 18 18 22 22 22 26 26 26 30 30 30 2 3 4 5 6 7 9 3 4 22 5 18 6 26 6 14 10 8 9 30 11 12 13 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 2.1618 2.1637 2.146 2.1474 2.0933 2.1646 2.1633 1.4531 1.423 1.4903 1.4233 1.4899 1.4512 1.4893 1.4512 1.4893 1.4882 1.2732 1.2734 1.4923 1.0911 1.0959 1.0917 1.0907 1.0953 1.0919 1.0921 1.0957 1.0911 1.0907 1.0953 1.093 1.0912 1.0954 1.0912 1.0951 1.0906 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 3 4 4 4 5 6 6 7 1 3 3 4 1 2 2 5 1 2 2 6 1 3 3 6 1 4 4 5 1 7 7 9 1 6 6 6 11 11 12 5 5 5 15 15 16 3 3 3 19 19 20 2 2 2 23 23 24 4 4 4 27 27 28 8 8 8 31 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 8 8 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 5 6 7 4 6 7 9 5 7 9 9 7 9 9 22 4 22 22 18 5 18 18 26 6 26 26 14 6 14 14 10 5 10 10 8 9 30 30 8 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 65.4969 66.1057 129.3607 65.4929 66.0809 168.5048 130.8594 66.2452 106.2803 145.7453 106.7588 113.4062 112.4537 60.4942 125.4978 108.2966 124.7258 126.9764 125.7253 108.2694 124.8006 126.9279 125.0287 107.7423 126.7436 125.501 125.2036 107.7447 127.1525 125.0939 125.5717 107.8593 125.8735 126.077 90.8202 117.7545 121.2144 121.0181 90.8724 111.3095 108.823 111.2755 108.332 108.8381 108.1669 111.6133 108.8565 111.1922 108.3627 108.6742 108.0367 111.2181 108.9447 111.716 107.8049 108.8059 108.2287 111.6529 109.1218 111.0867 108.4073 108.7666 107.6885 111.2974 108.8564 111.4465 108.171 108.6919 108.2765 108.3896 110.5459 110.2813 108.6274 108.2848 110.6368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 2 5 2 5 1 1 1 1 9 7 9 7 6 4 6 4 -1 -1 -2 -2 178.5594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5254 190.6472 213.8288 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 5 6 7 22 4 6 7 9 3 5 7 9 2 4 9 14 2 3 7 9 2 3 4 6 9 3 4 5 6 7 4 4 22 22 3 3 22 22 1 1 1 3 3 3 4 4 4 2 2 18 18 1 1 1 2 2 2 5 5 5 2 2 26 26 1 1 1 2 2 2 6 6 6 3 3 14 14 1 1 1 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 7 30 7 7 7 9 9 9 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 2 2 2 9 3 3 3 3 4 4 4 4 5 5 5 7 6 6 6 6 7 7 7 7 7 9 9 9 9 9 3 3 3 3 4 4 4 4 22 22 22 22 22 22 22 22 22 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 26 26 26 26 26 26 26 26 26 6 6 6 6 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 8 8 9 9 30 30 30 30 30 30 22 22 22 8 18 18 18 18 26 26 26 26 14 14 14 8 10 10 10 10 8 8 8 8 8 8 8 8 8 8 5 18 5 18 6 26 6 26 23 24 25 23 24 25 23 24 25 6 14 6 14 19 20 21 19 20 21 19 20 21 5 10 5 10 27 28 29 27 28 29 27 28 29 4 10 4 10 15 16 17 15 16 17 15 16 17 11 12 13 11 12 13 11 12 13 9 30 1 1 31 32 33 31 32 33 156.1159 -159.8469 -58.394 -60.8602 -156.1636 159.776 -110.2451 60.0589 159.8085 -157.7857 -11.6145 -72.753 -160.3087 157.2616 13.1092 -11.629 158.3039 -158.5765 33.9655 -32.3433 177.5568 170.1665 -146.9165 -104.9054 -1.4174 -176.3726 76.4223 148.6517 106.4883 1.4172 0.0735 -179.4253 179.6907 0.1918 -1.8679 179.3996 178.5259 -0.2065 75.7705 -164.4129 -45.8347 165.4282 -74.7553 43.8229 -15.0268 104.7898 -136.6321 1.7506 -179.3014 -178.7641 0.1839 55.4685 174.1579 -66.3242 -34.199 84.4904 -155.9916 146.3963 -94.9143 24.6037 2.9413 178.1623 -178.3064 -3.0854 60.153 179.2856 -61.3604 152.1635 -88.7039 30.6502 -26.3535 92.7792 -147.8668 -2.8959 -178.1046 178.1289 2.9202 71.809 -168.6277 -49.7243 -20.6778 98.8856 -142.211 158.0977 -82.339 36.5644 66.9176 -173.765 -54.672 159.6109 -81.0718 38.0213 -26.0196 93.2978 -147.6092 2.3684 -176.3311 -2.3698 176.3324 92.9456 -26.0059 -148.6734 -85.7115 155.3369 32.6694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00035 0.00042 0.00060 0.00079 0.00150 0.00222 0.00639 0.00929 0.01121 0.01178 0.01341 0.01382 0.01640 0.01920 0.02399 0.02799 0.03087 0.03706 0.03924 0.04016 0.04135 0.04233 0.04274 0.04307 0.04327 0.04363 0.04401 0.04452 0.04488 0.04512 0.04827 0.05171 0.05319 0.05569 0.05730 0.06470 0.07218 0.07558 0.08560 0.12495 0.12521 0.12639 0.12680 0.12731 0.12906 0.12997 0.13868 0.14420 0.14425 0.14583 0.14734 0.14978 0.15340 0.15663 0.15825 0.15861 0.17251 0.17888 0.18592 0.20668 0.22090 0.24308 0.25691 0.29115 0.30660 0.31345 0.32154 0.33817 0.33835 0.33985 0.34271 0.34308 0.34629 0.34709 0.34723 0.34910 0.34998 0.35214 0.35238 0.35276 0.35337 0.35535 0.35575 0.35598 0.35599 0.35673 0.35682 0.35711 0.35719 0.36771 0.47703 0.54359 Angle between quadratic step and forces= 62.69 degrees. 1 2 0.00016527 0.00000002 0.00000001 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 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 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 4.08524 4.08886 4.05528 4.05807 3.95584 4.09048 4.08810 2.74605 2.68900 2.81617 2.68965 2.81546 2.74243 2.81445 2.74244 2.81444 2.81238 2.40608 2.40642 2.82003 2.06179 2.07103 2.06307 2.06116 2.06990 2.06339 2.06368 2.07056 2.06186 2.06116 2.06989 2.06546 2.06205 2.07003 2.06209 2.06947 2.06099 2.06195 1.14314 1.15376 2.25777 1.14307 1.15333 2.94096 2.28393 1.15620 1.85494 2.54374 1.86329 1.97931 1.96269 1.05582 2.19035 1.89013 2.17688 2.21616 2.19432 1.88966 2.17818 2.21531 2.18216 1.88046 2.21209 2.19041 2.18521 1.88050 2.21923 2.18330 2.19164 1.88250 2.19691 2.20046 1.58511 2.05520 2.11559 2.11216 1.58602 1.94272 1.89932 1.94212 1.89075 1.89958 1.88787 1.94802 1.89990 1.94067 1.89129 1.89672 1.88560 1.94112 1.90144 1.94981 1.88155 1.89902 1.88895 1.94871 1.90454 1.93883 1.89206 1.89834 1.87952 1.94251 1.89990 1.94511 1.88794 1.89703 1.88978 1.89176 1.92939 1.92477 1.89591 1.88993 1.93098 3.11645 3.01114 3.32742 3.73202 2.72474 -2.78985 -1.01917 -1.06221 -2.72557 2.78862 -1.92414 1.04823 2.78918 -2.75388 -0.20271 -1.26978 -2.79792 2.74473 0.22880 -0.20296 2.76292 -2.76768 0.59281 -0.56450 3.09895 2.96996 -2.56418 -1.83094 -0.02474 -3.07828 1.33382 2.59446 1.85857 0.02473 0.00128 -3.13156 3.13619 0.00335 -0.03260 3.13111 3.11586 -0.00360 1.32244 -2.86955 -0.79997 2.88727 -1.30473 0.76485 -0.26227 1.82893 -2.38468 0.03055 -3.12940 -3.12002 0.00321 0.96811 3.03963 -1.15758 -0.59689 1.47464 -2.72257 2.55510 -1.65657 0.42941 0.05133 3.10952 -3.11203 -0.05385 1.04987 3.12912 -1.07094 2.65575 -1.54817 0.53495 -0.45995 1.61930 -2.58076 -0.05054 -3.10851 3.10894 0.05097 1.25330 -2.94311 -0.86785 -0.36089 1.72588 -2.48205 2.75932 -1.43709 0.63817 1.16793 -3.03277 -0.95421 2.78574 -1.41497 0.66360 -0.45413 1.62835 -2.57627 0.04134 -3.07756 -0.04136 3.07758 1.62221 -0.45389 -2.59484 -1.49595 2.71114 0.57019 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00006 0.00001 -0.00000 0.00007 -0.00007 -0.00001 0.00002 0.00020 0.00006 -0.00003 0.00018 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00010 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00016 0.00001 0.00012 0.00008 -0.00001 -0.00002 -0.00009 -0.00021 0.00000 0.00001 -0.00018 -0.00026 -0.00001 -0.00001 -0.00009 -0.00002 -0.00000 -0.00000 -0.00020 -0.00031 -0.00002 -0.00001 -0.00010 -0.00014 -0.00024 -0.00012 -0.00027 -0.00027 -0.00004 0.00004 -0.00012 -0.00008 -0.00009 0.00004 -0.00006 0.00002 -0.00002 0.00006 0.00006 0.00004 0.00002 0.00000 0.00017 0.00018 0.00016 0.00012 0.00013 0.00011 0.00016 0.00017 0.00015 0.00004 0.00005 -0.00004 -0.00003 0.00012 0.00013 0.00012 0.00008 0.00009 0.00008 0.00018 0.00018 0.00018 -0.00003 -0.00012 -0.00002 -0.00010 0.00016 0.00017 0.00017 0.00016 0.00017 0.00016 0.00013 0.00014 0.00014 -0.00000 0.00009 -0.00001 0.00008 -0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00004 0.00004 0.00003 0.00018 0.00017 0.00017 0.00022 0.00021 0.00021 0.00011 0.00011 0.00010 0.00006 0.00007 -0.00006 -0.00007 0.00016 0.00015 0.00015 0.00017 0.00016 0.00016 0.00001 -0.00004 0.00003 0.00002 0.00007 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00006 0.00001 -0.00000 0.00007 -0.00007 -0.00001 0.00002 0.00020 0.00006 -0.00003 0.00018 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00010 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00016 0.00001 0.00012 0.00008 -0.00001 -0.00002 -0.00009 -0.00021 0.00000 0.00001 -0.00018 -0.00026 -0.00001 -0.00001 -0.00009 -0.00002 -0.00000 -0.00000 -0.00020 -0.00031 -0.00002 -0.00001 -0.00010 -0.00014 -0.00024 -0.00012 -0.00027 -0.00027 -0.00004 0.00004 -0.00012 -0.00008 -0.00009 0.00004 -0.00006 0.00002 -0.00002 0.00006 0.00006 0.00004 0.00002 0.00000 0.00017 0.00018 0.00016 0.00012 0.00013 0.00011 0.00016 0.00017 0.00015 0.00004 0.00005 -0.00004 -0.00003 0.00012 0.00013 0.00012 0.00008 0.00009 0.00008 0.00018 0.00018 0.00018 -0.00003 -0.00012 -0.00002 -0.00010 0.00016 0.00017 0.00017 0.00016 0.00017 0.00016 0.00013 0.00014 0.00014 -0.00000 0.00009 -0.00001 0.00008 -0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00004 0.00004 0.00003 0.00018 0.00017 0.00017 0.00022 0.00021 0.00021 0.00011 0.00011 0.00010 0.00006 0.00007 -0.00006 -0.00007 0.00016 0.00015 0.00015 0.00017 0.00016 0.00016 4.08525 4.08882 4.05530 4.05809 3.95591 4.09047 4.08813 2.74606 2.68899 2.81616 2.68965 2.81546 2.74242 2.81446 2.74243 2.81444 2.81238 2.40608 2.40642 2.82003 2.06179 2.07103 2.06307 2.06116 2.06990 2.06339 2.06368 2.07056 2.06186 2.06115 2.06989 2.06547 2.06205 2.07003 2.06209 2.06947 2.06099 2.06195 1.14312 1.15374 2.25783 1.14307 1.15333 2.94104 2.28385 1.15619 1.85496 2.54394 1.86335 1.97928 1.96287 1.05582 2.19034 1.89015 2.17686 2.21616 2.19434 1.88964 2.17819 2.21532 2.18216 1.88045 2.21209 2.19041 2.18523 1.88051 2.21922 2.18330 2.19173 1.88250 2.19688 2.20047 1.58512 2.05521 2.11559 2.11216 1.58601 1.94272 1.89930 1.94213 1.89075 1.89959 1.88787 1.94801 1.89990 1.94067 1.89129 1.89673 1.88560 1.94113 1.90145 1.94981 1.88155 1.89902 1.88894 1.94872 1.90452 1.93883 1.89207 1.89834 1.87951 1.94251 1.89990 1.94511 1.88795 1.89703 1.88978 1.89175 1.92940 1.92477 1.89591 1.88992 1.93098 3.11661 3.01115 3.32754 3.73210 2.72473 -2.78987 -1.01926 -1.06242 -2.72557 2.78863 -1.92431 1.04797 2.78917 -2.75389 -0.20280 -1.26980 -2.79792 2.74473 0.22860 -0.20328 2.76290 -2.76770 0.59271 -0.56464 3.09871 2.96985 -2.56444 -1.83121 -0.02477 -3.07824 1.33370 2.59438 1.85848 0.02477 0.00122 -3.13154 3.13617 0.00340 -0.03254 3.13115 3.11588 -0.00360 1.32262 -2.86937 -0.79981 2.88739 -1.30460 0.76496 -0.26210 1.82910 -2.38453 0.03059 -3.12935 -3.12007 0.00318 0.96823 3.03976 -1.15745 -0.59680 1.47473 -2.72248 2.55527 -1.65638 0.42959 0.05130 3.10940 -3.11205 -0.05395 1.05003 3.12930 -1.07077 2.65591 -1.54801 0.53511 -0.45982 1.61944 -2.58062 -0.05055 -3.10842 3.10892 0.05104 1.25330 -2.94311 -0.86786 -0.36087 1.72590 -2.48203 2.75937 -1.43705 0.63820 1.16811 -3.03260 -0.95404 2.78595 -1.41476 0.66380 -0.45402 1.62846 -2.57617 0.04140 -3.07749 -0.04142 3.07751 1.62237 -0.45374 -2.59469 -1.49578 2.71130 0.57035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000809 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.120582e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 10 10 10 14 14 14 18 18 18 22 22 22 26 26 26 30 30 30 2 3 4 5 6 7 9 3 4 22 5 18 6 26 6 14 10 8 9 30 11 12 13 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 2.1618 2.1637 2.146 2.1474 2.0933 2.1646 2.1633 1.4531 1.423 1.4903 1.4233 1.4899 1.4512 1.4893 1.4512 1.4893 1.4882 1.2732 1.2734 1.4923 1.0911 1.0959 1.0917 1.0907 1.0953 1.0919 1.0921 1.0957 1.0911 1.0907 1.0953 1.093 1.0912 1.0954 1.0912 1.0951 1.0906 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 3 4 4 4 5 6 6 7 1 3 3 4 1 2 2 5 1 2 2 6 1 3 3 6 1 4 4 5 1 7 7 9 1 6 6 6 11 11 12 5 5 5 15 15 16 3 3 3 19 19 20 2 2 2 23 23 24 4 4 4 27 27 28 8 8 8 31 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 8 8 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 5 6 7 4 6 7 9 5 7 9 9 7 9 9 22 4 22 22 18 5 18 18 26 6 26 26 14 6 14 14 10 5 10 10 8 9 30 30 8 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 65.4969 66.1057 129.3607 65.4929 66.0809 168.5048 130.8594 66.2452 106.2803 145.7453 106.7588 113.4062 112.4537 60.4942 125.4978 108.2966 124.7258 126.9764 125.7253 108.2694 124.8006 126.9279 125.0287 107.7423 126.7436 125.501 125.2036 107.7447 127.1525 125.0939 125.5717 107.8593 125.8735 126.077 90.8202 117.7545 121.2144 121.0181 90.8724 111.3095 108.823 111.2755 108.332 108.8381 108.1669 111.6133 108.8565 111.1922 108.3627 108.6742 108.0367 111.2181 108.9447 111.716 107.8049 108.8059 108.2287 111.6529 109.1218 111.0867 108.4073 108.7666 107.6885 111.2974 108.8564 111.4465 108.171 108.6919 108.2765 108.3896 110.5459 110.2813 108.6274 108.2848 110.6368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 2 5 2 1 1 1 9 7 9 6 4 6 -1 -1 -2 178.5594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5254 190.6472 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 5 6 7 22 4 6 7 9 3 5 7 9 2 4 9 14 2 3 7 9 2 3 4 6 9 3 4 5 6 7 4 4 22 22 3 3 22 22 1 1 1 3 3 3 4 4 4 2 2 18 18 1 1 1 2 2 2 5 5 5 2 2 26 26 1 1 1 2 2 2 6 6 6 3 3 14 14 1 1 1 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 7 30 7 7 7 9 9 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 2 2 2 9 3 3 3 3 4 4 4 4 5 5 5 7 6 6 6 6 7 7 7 7 7 9 9 9 9 9 3 3 3 3 4 4 4 4 22 22 22 22 22 22 22 22 22 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 26 26 26 26 26 26 26 26 26 6 6 6 6 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 8 8 9 9 30 30 30 30 30 22 22 22 8 18 18 18 18 26 26 26 26 14 14 14 8 10 10 10 10 8 8 8 8 8 8 8 8 8 8 5 18 5 18 6 26 6 26 23 24 25 23 24 25 23 24 25 6 14 6 14 19 20 21 19 20 21 19 20 21 5 10 5 10 27 28 29 27 28 29 27 28 29 4 10 4 10 15 16 17 15 16 17 15 16 17 11 12 13 11 12 13 11 12 13 9 30 1 1 31 32 33 31 32 156.1159 -159.8469 -58.394 -60.8602 -156.1636 159.776 -110.2451 60.0589 159.8085 -157.7857 -11.6145 -72.753 -160.3087 157.2616 13.1092 -11.629 158.3039 -158.5765 33.9655 -32.3433 177.5568 170.1665 -146.9165 -104.9054 -1.4174 -176.3726 76.4223 148.6517 106.4883 1.4172 0.0735 -179.4253 179.6907 0.1918 -1.8679 179.3996 178.5259 -0.2065 75.7705 -164.4129 -45.8347 165.4282 -74.7553 43.8229 -15.0268 104.7898 -136.6321 1.7506 -179.3014 -178.7641 0.1839 55.4685 174.1579 -66.3242 -34.199 84.4904 -155.9916 146.3963 -94.9143 24.6037 2.9413 178.1623 -178.3064 -3.0854 60.153 179.2856 -61.3604 152.1635 -88.7039 30.6502 -26.3535 92.7792 -147.8668 -2.8959 -178.1046 178.1289 2.9202 71.809 -168.6277 -49.7243 -20.6778 98.8856 -142.211 158.0977 -82.339 36.5644 66.9176 -173.765 -54.672 159.6109 -81.0718 38.0213 -26.0196 93.2978 -147.6092 2.3684 -176.3311 -2.3698 176.3324 92.9456 -26.0059 -148.6734 -85.7115 155.3369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0287492775 PCM SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 0.000000 2.161817 0.000000 2.163731 1.453149 0.000000 2.145960 1.422959 2.331255 0.000000 2.147437 2.331129 1.423299 2.346050 0.000000 2.093339 2.321525 2.321835 1.451234 1.451235 0.000000 2.164588 3.910793 4.306559 3.448909 4.139057 3.559148 0.000000 2.526952 4.614796 4.626618 4.244008 4.262857 3.956779 1.273242 0.000000 2.163328 4.309043 3.935250 4.118185 3.459846 3.538547 2.180104 1.273424 0.000000 3.197115 3.762853 3.764191 2.617675 2.620047 1.488247 4.000894 4.253486 3.962569 0.000000 3.492947 4.438974 4.123409 3.483961 2.787490 2.141362 4.251417 4.173430 3.695073 1.091051 0.000000 4.104622 4.200564 4.239795 3.054272 3.140473 2.113871 5.020812 5.343328 5.034897 1.095940 1.773031 0.000000 3.399117 4.141672 4.425245 2.830561 3.453676 2.141460 3.589068 3.977962 4.019380 1.091728 1.775241 1.771734 0.000000 3.243007 3.782587 2.608510 3.786049 1.489337 2.609490 5.039414 4.806332 3.746594 3.184504 2.835046 3.618931 4.144525 0.000000 3.575923 4.152295 2.780094 4.468148 2.145807 3.478582 5.422340 5.068123 3.888137 4.212178 3.833815 4.699712 5.113633 1.090717 0.000000 4.148993 4.280480 3.167092 4.225874 2.114804 3.053896 5.966348 5.810574 4.798862 3.435663 3.128002 3.536760 4.501302 1.095346 1.772622 0.000000 3.398927 4.419232 3.417055 4.155703 2.141519 2.809662 4.807458 4.387918 3.335187 2.935957 2.253832 3.507895 3.796597 1.091898 1.773290 1.769931 0.000000 3.265899 2.608183 1.489877 3.767086 2.606453 3.773881 5.346258 5.512552 4.685882 5.163881 5.376972 5.608866 5.873407 3.217904 2.868785 3.709222 4.147874 0.000000 3.465213 2.796257 2.142431 4.120918 3.430635 4.411254 5.332278 5.575643 4.891829 5.858281 6.135617 6.381743 6.432407 4.176204 3.784377 4.763847 5.013158 1.092051 0.000000 4.177003 3.068501 2.116659 4.222216 3.140782 4.273754 6.294178 6.527037 5.701433 5.625649 5.895662 5.877933 6.415161 3.658091 3.359248 3.844370 4.701064 1.095693 1.767732 0.000000 3.556629 3.474975 2.147827 4.452859 2.789315 4.145937 5.575338 5.489430 4.485203 5.391089 5.383095 5.899651 6.156986 2.893968 2.211374 3.462167 3.758371 1.091087 1.775177 1.771706 0.000000 3.261249 1.490252 2.607625 2.607037 3.767035 3.774147 4.637259 5.488533 5.349720 5.162700 5.897539 5.546184 5.406747 5.161141 5.372664 5.635626 5.851788 3.152378 2.861147 3.451139 4.167920 0.000000 3.627422 2.147099 3.492678 2.765635 4.461039 4.137128 4.525640 5.558222 5.664236 5.371888 6.207392 5.754525 5.406679 5.920741 6.235857 6.414325 6.495197 4.202154 3.875513 4.535047 5.181153 1.090717 0.000000 4.161094 2.118975 3.002157 3.206351 4.193827 4.304645 5.681467 6.505812 6.274220 5.675501 6.438345 5.877416 6.028403 5.511834 5.709038 5.803304 6.326357 3.317974 3.112343 3.256380 4.405197 1.095341 1.773116 0.000000 3.389486 2.141854 2.839001 3.394406 4.138588 4.391885 4.711242 5.443403 5.266420 5.827218 6.436178 6.332849 6.079480 5.407537 5.413711 6.000157 6.099185 2.956301 2.310988 3.400862 3.889264 1.092996 1.775210 1.766900 0.000000 3.239181 2.603576 3.780797 1.489344 3.788194 2.614294 3.722278 4.769202 5.002313 3.188901 4.209510 3.462617 2.934432 5.167914 5.918154 5.542227 5.400349 5.158096 5.372068 5.556807 5.905164 3.210306 2.832829 3.773229 4.102292 0.000000 3.472984 3.445986 4.435121 2.142283 4.143723 2.778696 3.457882 4.457921 4.840379 2.858481 3.838532 3.209559 2.260746 5.373094 6.204279 5.777555 5.387142 5.877650 6.144581 6.363249 6.498498 4.199899 3.804161 4.836865 5.002542 1.091188 0.000000 4.154744 3.095543 4.250391 2.114862 4.262698 3.131218 4.809636 5.823908 5.978719 3.579215 4.661362 3.512739 3.439186 5.598852 6.402162 5.775236 5.917942 5.580866 5.866245 5.780180 6.395020 3.571533 3.205660 3.834133 4.596625 1.095414 1.770916 0.000000 3.484753 2.800796 4.156759 2.144139 4.452607 3.452316 3.685000 4.872013 5.263397 4.167636 5.130319 4.535876 3.832854 5.893723 6.521471 6.366274 6.161235 5.385347 5.378096 5.831885 6.198768 2.921351 2.223451 3.589693 3.713981 1.091212 1.773312 1.772116 0.000000 4.017837 6.089863 6.102474 5.666107 5.686089 5.347853 2.411943 1.492297 2.409785 5.407899 5.198516 6.487936 4.987688 6.061405 6.274288 7.060822 5.485738 6.914211 6.926181 7.953152 6.798402 6.887397 6.869967 7.931367 6.781132 6.020126 5.554842 7.078635 6.058899 0.000000 4.452971 6.474769 6.467207 6.258557 6.244068 6.062429 2.936003 2.111246 2.884663 6.309041 6.121778 7.399785 5.946150 6.628852 6.686238 7.679450 6.143882 7.093242 6.958929 8.169857 6.945678 7.105030 7.099171 8.169382 6.835646 6.657358 6.308245 7.742378 6.559064 1.095117 0.000000 4.531854 6.464635 6.683451 5.876462 6.257402 5.683376 2.579832 2.135138 3.266036 5.600262 5.507149 6.632392 4.981174 6.759854 7.093823 7.705176 6.174284 7.624697 7.622710 8.632136 7.619824 7.201283 7.025057 8.256480 7.189092 5.960224 5.362757 7.000781 5.944530 1.090629 1.775315 0.000000 4.528967 6.668110 6.491865 6.198712 5.887017 5.635910 3.246547 2.132220 2.596601 5.515176 5.096218 6.575833 5.175610 6.001857 6.198920 6.967748 5.275574 7.274104 7.404768 8.297567 7.020124 7.609770 7.685491 8.612574 7.526612 6.658394 6.138936 7.673537 6.837766 1.091138 1.771906 1.794125 0.000000 C12H18O2Rh(1+) 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 0 279.0327 AuxInfo=1/0/N:10,14,26,18,22,6,5,4,3,2;30,8,7,9;1/E:(1,2,3,4,5)(6,7,8,9,10);(3,4);/CRV:6.3,7.3,8.3,9.3,10.3;2.3,3-1,4-1;/rA:33RhCCCCCOC3OCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1s2;s1s2;s1s3;s1s4s5;s1;s7;s1s8;s6;s10;s10;s10;s5;s14;s14;s14;s3;s18;s18;s18;s2;s22;s22;s22;s4;s26;s26;s26;s8;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7235585 0.4340889 0.4115154 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 338 338 338 338 338 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -728.916761899363 -728.916761899 1 6.548902979973e+02 -4.142009428617e+03 1.513484127688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710641843 LenY= 6710526481 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= 33. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 45. 10283 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2741296324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.94D+01 4.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.60D+01 2.43D+00. 99 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.55D+00 3.08D-01. 99 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.38D-02 3.40D-02. 99 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D-04 3.10D-03. 99 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.92D-06 1.90D-04. 98 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.42D-09 9.46D-06. 31 vectors produced by pass 7 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D-11 6.97D-07. 4 vectors produced by pass 8 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-13 5.07D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.00D-09 XBig12= 9.91D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 729 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.679 0.161 198.029 3.874 0.042 192.279 205.207 0.057 168.022 -8.860 0.026 162.955 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT5595.400S Mon Mar 4 21:40:54 2024 -19.28877 -19.28835 -10.44044 -10.37827 -10.37406 -10.37351 -10.37156 -10.37057 -10.31134 -10.31120 -10.31070 -10.31031 -10.31008 -10.30077 -3.40090 -2.17470 -2.13249 -2.13098 -1.20524 -1.09443 -1.05696 -0.92605 -0.92397 -0.85114 -0.84698 -0.84616 -0.84371 -0.76047 -0.75556 -0.65040 -0.65021 -0.64378 -0.59450 -0.58202 -0.58057 -0.57360 -0.56495 -0.54255 -0.54157 -0.53798 -0.53761 -0.50712 -0.50625 -0.50408 -0.50192 -0.49893 -0.49602 -0.48970 -0.47912 -0.47792 -0.45973 -0.45647 -0.45612 -0.42568 -0.42561 -0.40957 -0.38631 -0.37811 -0.37270 -0.36723 -0.34023 -0.04619 -0.02552 0.03640 0.06372 0.07124 0.07898 0.08109 0.09923 0.10024 0.12601 0.17355 0.17751 0.17761 0.19721 0.19810 0.20115 0.20998 0.21587 0.21909 0.22496 0.23312 0.23609 0.23832 0.24155 0.24630 0.25700 0.26619 0.26956 0.27745 0.27826 0.28691 0.29403 0.30133 0.30714 0.30785 0.32009 0.32516 0.33863 0.34343 0.35296 0.35747 0.37069 0.37937 0.38005 0.39648 0.46781 0.47128 0.47218 0.49953 0.53946 0.54995 0.55178 0.56505 0.57744 0.58768 0.60913 0.62667 0.63409 0.65772 0.66976 0.68260 0.69317 0.70278 0.70844 0.71825 0.72529 0.74106 0.74148 0.74543 0.75414 0.75936 0.77928 0.78272 0.78743 0.79730 0.82901 0.83253 0.84053 0.85124 0.85897 0.87128 0.87665 0.87770 0.93269 0.94387 0.94594 0.95689 0.96352 0.96808 0.96968 0.97644 0.97938 0.98981 0.99027 0.99390 1.00393 1.00449 1.01782 1.02435 1.03603 1.04588 1.06135 1.07100 1.09542 1.09678 1.11087 1.11877 1.15425 1.15848 1.18587 1.18901 1.22365 1.23729 1.24895 1.26143 1.26494 1.28427 1.29596 1.30930 1.31927 1.34380 1.35021 1.36550 1.40954 1.43433 1.46918 1.50809 1.51071 1.56834 1.57161 1.58390 1.59532 1.62583 1.63904 1.65185 1.72206 1.72610 1.74686 1.77227 1.77603 1.78854 1.79060 1.80033 1.80252 1.80897 1.83096 1.85693 1.88100 1.89074 1.89962 1.90648 1.91606 1.91821 1.93169 1.95809 1.97302 1.99704 2.02151 2.03935 2.05826 2.06464 2.09605 2.10356 2.10706 2.10927 2.11059 2.11690 2.11894 2.12383 2.12822 2.13191 2.13338 2.14205 2.15541 2.16947 2.17425 2.18460 2.19124 2.19288 2.19899 2.21159 2.21453 2.21484 2.23112 2.24058 2.24811 2.28249 2.29532 2.31911 2.32794 2.36013 2.37996 2.39126 2.42174 2.45092 2.45802 2.46606 2.49450 2.52088 2.52458 2.53399 2.56319 2.57109 2.59799 2.60613 2.64839 2.65511 2.65795 2.66200 2.71004 2.71484 2.74564 2.78149 2.78872 2.79294 2.80389 2.80776 2.80936 2.83074 2.85831 2.90360 2.92711 2.93200 2.94479 2.95198 2.95433 2.97239 2.98438 3.01258 3.01790 3.06503 3.11248 3.11628 3.11841 3.12758 3.13168 3.19188 3.22077 3.30756 3.31361 3.32034 3.35349 3.36438 3.38102 3.38536 3.50570 3.51102 3.51543 3.51908 3.52111 3.52229 3.53743 3.53839 3.54159 3.55092 3.55316 3.59029 37.63927 37.66725 38.14314 49.65673 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 Rh C C C C C O C O C H H H C H H H C H H H C H H H C H H H C H H H 0.514240 0.045045 0.048227 0.048926 0.047197 -0.030806 -0.514755 0.656317 -0.514776 -0.423669 0.178279 0.193161 0.183088 -0.427179 0.176404 0.190350 0.185332 -0.428773 0.177450 0.192401 0.178610 -0.428361 0.175599 0.190397 0.181132 -0.426143 0.180102 0.191109 0.180789 -0.483340 0.198707 0.181431 0.183510 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 22 26 30 Rh C C C C C O C O C C C C C C 0.514240 0.045045 0.048227 0.048926 0.047197 -0.030806 -0.514755 0.656317 -0.514776 0.130858 0.124907 0.119688 0.118767 0.125857 0.080308 1.00000 -2.09722213e+00 4.08219478e-03 2.85951253e-01 2.45678688e+02 1.61266173e-01 1.98029467e+02 3.87390743e+00 4.17550903e-02 1.92279112e+02 -34.1323 -16.5169 -0.0008 -0.0005 -0.0003 35.9831 55.0999 58.7977 71.1233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3300 57.8513 70.8256 80.7487 90.3622 110.5556 113.8922 127.8032 147.4347 158.4525 160.3120 166.8546 177.5334 196.7561 240.8864 269.2964 308.6791 316.8352 327.3278 330.9298 370.5810 449.5551 475.2838 492.4369 499.8650 542.9115 543.6027 565.6103 605.6418 615.8563 627.8285 636.0417 703.8137 821.1072 824.4719 974.0576 980.8656 998.9820 1033.3689 1043.0787 1045.0308 1046.6655 1054.8203 1056.1748 1074.6652 1107.4934 1118.2266 1134.4157 1196.0259 1200.4679 1391.7762 1400.8349 1403.3574 1414.5228 1417.2623 1428.1292 1446.7073 1448.8631 1451.6200 1453.3221 1460.6325 1465.5362 1470.2197 1473.2906 1475.9937 1479.2468 1490.0715 1494.1159 1507.3951 1512.3039 1518.8717 1540.0911 1545.4761 1565.0807 1580.9800 3075.5463 3075.8959 3077.3498 3080.4313 3081.1005 3084.3651 3153.0181 3158.6157 3160.1024 3162.6414 3164.7805 3171.0728 3185.5609 3188.2628 3191.1080 3192.6573 3197.1793 3204.4373 3.3499 2.6113 1.0204 1.2124 1.1138 1.3237 3.9084 1.0913 2.5320 3.1845 2.8816 2.9281 1.1635 3.6205 5.0689 4.6048 5.9478 2.4905 2.7352 2.7570 2.4984 4.0531 4.8303 4.1979 4.8031 4.2811 4.3994 2.5052 4.0095 2.6932 3.7616 3.7818 6.4138 2.4033 2.4136 6.5846 1.4814 1.4947 1.4799 1.4682 1.4747 1.4516 1.5551 1.5456 1.8712 1.8351 1.8049 1.7315 3.5935 3.3511 1.2834 1.4493 1.4639 1.2431 1.2028 1.1772 1.5937 1.1238 1.7127 1.4213 1.1479 1.0420 1.0989 1.3715 1.0920 1.3818 1.1914 1.5019 1.6510 1.5874 1.3761 5.2583 2.5952 2.9224 5.5385 1.0407 1.0390 1.0398 1.0410 1.0404 1.0386 1.1009 1.0978 1.0970 1.0973 1.0978 1.0984 1.1037 1.1048 1.1048 1.1039 1.1025 1.1068 0.0056 0.0051 0.0030 0.0047 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