Gaussian 16 GINC-C4-84 YHASHIM Title Card Required ES64L-G16RevA.03 17-Mar-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 120 120 C1[X(C14H18Br4O5Sn)] C1[X(C14H18Br4O5Sn)] RM062X GenECP FTS #p opt=(calcfc,ts,modredundant,noeigentest,maxstep=10) freq genecp scrf=(smd,solvent=ch2cl2) m062x 686.4728000000002 0 1 AuxInfo=1/1/N:18,24,1,6,2,9,34,4,7,5,3,11,8,19,14,10,42;37,36;29;30;31;32;28/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCC3OC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s28;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=YH_P05_J051_TS_eliminationOMe_toAcyloxocarbenium_fromJ047scan.log chk=YH_P05_J051_TS_eliminationOMe_toAcyloxocarbenium_fromJ047scan.chk nprocshared=16 mem=16GB #p opt=(calcfc,ts,modredundant,noeigentest,maxstep=10) freq genecp scr 1/5=1,8=10,10=4,11=1,18=120,26=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=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/5=1,8=10,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 12 12 12 16 12 1 1 16 1 1 1 12 16 1 1 1 1 12 1 1 1 118 79 79 79 79 1 12 1 16 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 1 1 0 1 1 1 0 3 3 3 3 1 0 1 0 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /share/apps/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 11 14 18 18 18 24 24 24 28 28 28 28 28 34 34 34 35 36 37 37 37 2 6 12 3 13 4 14 5 15 6 7 23 8 16 17 11 18 42 10 33 34 36 11 19 24 20 21 22 25 26 27 29 30 31 32 36 35 41 42 39 37 38 39 40 1.3839 1.395 1.0839 1.3993 1.0835 1.3945 1.3534 1.3993 1.0829 1.3909 1.5087 1.0837 1.5524 1.0925 1.094 1.5188 1.52 1.4226 1.2633 1.0878 1.4649 2.5177 1.4924 1.1659 1.4198 1.09 1.0897 1.0909 1.0879 1.094 1.0939 2.6067 2.5558 2.5461 2.5576 2.0509 1.0918 1.106 1.3955 2.225 1.4173 1.096 1.0937 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 16 7 7 7 11 11 18 10 10 10 33 33 34 9 8 8 10 3 8 8 8 20 20 21 14 14 14 25 25 26 29 29 29 30 30 30 31 31 32 9 9 9 35 35 41 34 9 9 28 36 36 36 38 38 39 35 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 35 36 36 36 37 37 37 37 37 37 39 42 6 12 12 3 13 13 4 14 14 5 15 15 6 7 7 5 23 23 8 16 17 16 17 17 11 18 42 18 42 42 33 34 36 34 36 36 11 10 19 19 24 20 21 22 21 22 22 25 26 27 26 27 27 30 31 32 31 32 36 32 36 36 35 41 42 41 42 42 39 28 37 37 38 39 40 39 40 40 37 34 120.6634 119.4811 119.8552 119.8159 121.6235 118.5598 119.8327 115.9544 124.2128 120.0142 120.9208 119.0648 119.9449 119.1853 120.8601 119.7286 119.8486 120.4181 112.1645 110.0221 110.2961 107.18 109.907 107.0989 106.694 113.0504 113.1102 107.9982 109.9164 105.9821 115.6546 122.8105 96.3768 121.1139 85.7191 94.1069 121.3498 114.9975 130.7017 114.1284 117.8525 110.5207 108.3405 110.0709 109.3516 109.3855 109.145 105.9461 111.1704 111.1641 109.3829 109.3922 109.6987 90.8887 92.0785 91.1746 118.7311 121.3884 86.1508 119.7088 90.574 89.1774 108.5754 104.7218 113.1157 106.4116 109.3386 114.303 113.155 117.3203 110.1751 118.911 111.9373 108.9533 111.8753 106.9863 108.3952 108.5231 113.8348 116.2972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 29 29 28 28 36 36 30 30 -1 -2 177.0394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.599 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 6 6 12 12 2 2 12 12 1 1 13 13 2 2 14 14 2 4 3 3 15 15 4 4 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 7 7 18 18 42 42 7 7 7 11 11 11 42 42 42 7 11 18 33 34 36 10 10 10 33 33 33 36 36 36 10 10 33 33 34 34 9 9 3 3 3 30 30 31 31 32 32 9 41 42 9 35 41 34 9 9 9 28 28 28 36 38 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 14 14 14 28 28 28 28 28 28 34 34 34 34 34 34 35 36 36 36 36 36 36 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 42 42 42 10 10 10 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 11 11 24 24 24 36 36 36 36 36 36 35 35 35 42 42 42 39 37 37 37 37 37 37 39 39 39 3 13 3 13 5 23 5 23 4 14 4 14 5 15 5 15 24 24 6 7 6 7 1 23 1 23 8 16 17 8 16 17 11 18 42 11 18 42 11 18 42 10 19 10 19 10 19 20 21 22 20 21 22 20 21 22 34 34 34 11 11 11 35 41 42 35 41 42 35 41 42 28 37 28 37 28 37 8 19 25 26 27 9 37 9 37 9 37 39 39 39 8 8 8 37 38 39 40 38 39 40 35 35 35 -0.1926 -179.8642 179.6129 -0.0587 0.0509 179.2684 -179.7539 -0.5364 0.1516 -179.7463 179.8333 -0.0647 0.0295 -179.801 179.9185 0.088 -179.8799 0.2272 -0.1711 178.7023 179.6626 -1.4641 0.1314 -179.0816 -178.7228 2.0643 -98.3782 20.8249 138.7568 80.4845 -160.3123 -42.3805 172.544 53.9771 -66.4819 51.6859 -66.881 172.66 -64.3715 177.0616 56.6026 90.8816 -83.9957 -147.2996 37.8231 -32.1089 153.0138 52.8883 -66.9022 173.8246 -64.9184 175.291 56.0179 177.3308 57.5402 -61.7329 -65.4726 53.6587 170.1222 -173.8705 -1.2505 97.8285 141.7174 -104.9244 20.1638 -46.0553 67.303 -167.6089 41.4186 154.7768 -80.135 49.4576 -90.8541 -65.9144 153.7739 173.1452 32.8335 7.8438 -176.4098 179.7003 60.9627 -61.5543 42.3484 179.1309 161.108 -62.1094 -79.1876 57.5949 -82.4868 165.275 41.3529 -48.035 -169.1581 71.6966 50.5609 -179.5551 -61.4356 58.5539 40.8475 158.9671 -81.0435 34.3419 155.5353 -87.6993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 88 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00434 0.00088 0.00212 0.00352 0.00376 0.00501 0.00596 0.00822 0.00888 0.01195 0.01501 0.01645 0.01699 0.01777 0.01812 0.02039 0.02188 0.02376 0.02466 0.02506 0.02582 0.02695 0.02895 0.03033 0.03332 0.03475 0.03584 0.03880 0.04226 0.04379 0.04429 0.04613 0.04819 0.04985 0.05367 0.05751 0.06139 0.06252 0.06352 0.06791 0.07049 0.07277 0.08026 0.08143 0.08308 0.08593 0.08679 0.08849 0.09161 0.09725 0.10127 0.10590 0.11048 0.11414 0.11626 0.11776 0.12029 0.12392 0.12508 0.12734 0.13253 0.13335 0.13459 0.13666 0.13778 0.14430 0.15188 0.15353 0.15950 0.17885 0.18489 0.18841 0.18868 0.18942 0.19284 0.19579 0.20048 0.22005 0.22186 0.23596 0.24984 0.26054 0.26951 0.28562 0.29047 0.30048 0.30672 0.31303 0.32199 0.32546 0.33052 0.33294 0.33532 0.33671 0.33938 0.34112 0.34498 0.34777 0.34911 0.35078 0.35267 0.35425 0.35494 0.35712 0.36371 0.36435 0.36562 0.36960 0.37144 0.37270 0.38090 0.39781 0.41645 0.44546 0.47508 0.49718 0.51607 0.58928 0.60774 1.07970 1.216261633e-09 -4.05078904e-08 Linear search 1 2 0.00028414 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.61614 2.63551 2.04826 2.64413 2.04746 2.63554 2.55797 2.64325 2.04627 2.62866 2.84979 2.04860 2.93161 2.06516 2.06829 2.86626 2.86930 2.68518 2.38127 2.05876 2.76228 4.70851 2.82739 2.20350 2.68312 2.06028 2.05967 2.06329 2.05591 2.06743 2.06704 4.77233 5.01695 4.77127 4.93865 3.83617 2.06818 2.09805 2.62700 4.55147 2.69162 2.07208 2.06161 2.07129 2.10539 2.08478 2.09301 2.09180 2.12231 2.06907 2.09142 2.02437 2.16740 2.09367 2.11200 2.07751 2.09500 2.08368 2.10434 2.08909 2.09743 2.09664 1.95325 1.92385 1.91689 1.88172 1.91038 1.87584 1.85469 1.98704 1.95090 1.88060 1.94380 1.84727 2.01302 2.16756 1.40067 2.09073 1.98017 1.49735 2.07075 2.00118 2.28610 1.98897 2.05633 1.93172 1.89317 1.90863 1.90958 1.91008 1.91048 1.84905 1.93981 1.94071 1.90917 1.90865 1.91510 1.58468 2.03973 1.61619 1.60507 2.99383 1.47284 1.63035 2.05136 1.52415 1.89503 1.79704 2.01945 1.85309 1.90724 1.98210 1.71120 1.98593 2.17316 2.00082 1.93907 1.88612 1.94856 1.90334 1.90351 1.88185 1.83921 2.05440 3.05752 2.19220 -0.00186 -3.13928 3.13724 -0.00018 0.00274 3.13673 -3.13634 -0.00235 -0.00037 -3.13932 3.13718 -0.00177 0.00169 -3.13825 3.14041 0.00048 -3.12664 0.01773 -0.00080 3.12187 3.13917 -0.02135 -0.00140 -3.13539 -3.12384 0.02535 -1.71084 0.38317 2.44681 1.41173 -2.77745 -0.71380 3.04281 0.97567 -1.11644 0.92432 -1.14282 3.04825 -1.11111 3.10494 1.01283 1.44392 -1.56173 -2.70321 0.57433 -0.68454 2.59299 0.92039 -1.17470 3.02596 -1.13186 3.05624 0.97372 3.07009 0.97500 -1.10752 -1.27202 0.79971 2.83878 3.04689 -0.26067 1.10191 2.48996 -1.83380 0.33880 -0.82454 1.13488 -2.97570 1.17724 3.13667 -0.97392 1.03550 -2.64947 -0.94550 1.65272 -3.05278 -0.45456 0.43846 -2.81532 3.12984 1.05768 -1.08132 0.81857 -1.83520 2.37697 -0.27681 -2.29255 1.33686 -1.69750 2.66384 0.51969 -0.62193 -2.76666 1.45132 1.66048 -1.41293 0.67447 2.74114 1.18123 -3.01456 -0.94789 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5.01704 4.77135 4.93868 3.83616 2.06815 2.09807 2.62698 4.55313 2.69160 2.07207 2.06160 2.07129 2.10539 2.08479 2.09301 2.09180 2.12231 2.06907 2.09142 2.02437 2.16739 2.09367 2.11200 2.07752 2.09500 2.08369 2.10434 2.08909 2.09743 2.09664 1.95323 1.92386 1.91688 1.88175 1.91035 1.87585 1.85467 1.98708 1.95088 1.88059 1.94382 1.84726 2.01301 2.16754 1.40058 2.09075 1.98028 1.49736 2.07078 2.00120 2.28608 1.98896 2.05633 1.93173 1.89317 1.90862 1.90958 1.91009 1.91049 1.84905 1.93981 1.94071 1.90917 1.90865 1.91510 1.58473 2.03972 1.61621 1.60509 2.99373 1.47280 1.63036 2.05143 1.52409 1.89508 1.79700 2.01943 1.85306 1.90729 1.98209 1.71086 1.98580 2.17336 2.00088 1.93911 1.88608 1.94854 1.90337 1.90349 1.88186 1.83921 2.05434 3.05753 2.19214 -0.00186 -3.13928 3.13724 -0.00019 0.00275 3.13672 -3.13634 -0.00236 -0.00037 -3.13933 3.13718 -0.00178 0.00169 -3.13824 3.14042 0.00050 -3.12667 0.01768 -0.00080 3.12183 3.13916 -0.02140 -0.00141 -3.13538 -3.12381 0.02540 -1.71079 0.38326 2.44691 1.41174 -2.77740 -0.71374 3.04262 0.97547 -1.11663 0.92410 -1.14305 3.04803 -1.11134 3.10470 1.01260 1.44402 -1.56155 -2.70307 0.57455 -0.68442 2.59320 0.92021 -1.17488 3.02579 -1.13203 3.05606 0.97354 3.06990 0.97481 -1.10771 -1.27189 0.79982 2.83888 3.04704 -0.26054 1.10198 2.49017 -1.83362 0.33893 -0.82435 1.13504 -2.97560 1.17756 3.13695 -0.97369 1.03534 -2.64937 -0.94561 1.65286 -3.05293 -0.45446 0.43821 -2.81564 3.12992 1.05776 -1.08124 0.81865 -1.83541 2.37704 -0.27701 -2.29249 1.33664 -1.69750 2.66388 0.51974 -0.62217 -2.76698 1.45101 1.66039 -1.41301 0.67442 2.74107 1.18135 -3.01440 -0.94776 -0.87748 1.23236 -2.98622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001303 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.964548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 11 14 18 18 18 24 24 24 28 28 28 28 28 34 34 34 35 36 37 37 37 2 6 12 3 13 4 14 5 15 6 7 23 8 16 17 11 18 42 10 33 34 36 11 19 24 20 21 22 25 26 27 29 30 31 32 36 35 41 42 39 37 38 39 40 1.3844 1.3947 1.0839 1.3992 1.0835 1.3947 1.3536 1.3987 1.0828 1.391 1.508 1.0841 1.5513 1.0928 1.0945 1.5168 1.5184 1.4209 1.2601 1.0895 1.4617 2.4916 1.4962 1.166 1.4198 1.0903 1.0899 1.0918 1.0879 1.094 1.0938 2.5254 2.6549 2.5248 2.6134 2.03 1.0944 1.1102 1.3901 2.4085 1.4243 1.0965 1.091 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 16 7 7 7 11 11 18 10 10 10 33 33 34 9 8 8 10 3 8 8 8 20 20 21 14 14 14 25 25 26 29 29 29 30 30 30 31 31 32 9 9 9 35 35 41 34 9 9 28 36 36 36 38 38 39 35 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 35 36 36 36 37 37 37 37 37 37 39 42 6 12 12 3 13 13 4 14 14 5 15 15 6 7 7 5 23 23 8 16 17 16 17 17 11 18 42 18 42 42 33 34 36 34 36 36 11 10 19 19 24 20 21 22 21 22 22 25 26 27 26 27 27 30 31 32 31 32 36 32 36 36 35 41 42 41 42 42 39 28 37 37 38 39 40 39 40 40 37 34 120.6298 119.4494 119.9207 119.8513 121.5994 118.5489 119.8294 115.9878 124.1826 119.9584 121.0088 119.0328 120.0348 119.3862 120.57 119.6961 120.1737 120.1288 111.9128 110.2283 109.8297 107.8145 109.4567 107.4779 106.2658 113.8489 111.7786 107.7505 111.3715 105.841 115.3375 124.1919 80.2524 119.79 113.4557 85.792 118.6453 114.6592 130.9839 113.9594 117.8191 110.6796 108.4708 109.3567 109.4109 109.4395 109.4625 105.9426 111.1429 111.1945 109.3873 109.3579 109.7272 90.7956 116.8678 92.6011 91.9637 171.5336 84.3875 93.4119 117.534 87.3276 108.5771 102.9627 115.7057 106.1743 109.277 113.5661 98.0445 113.7854 124.5131 114.6386 111.1006 108.0669 111.644 109.0531 109.0632 107.8218 105.3789 117.7083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 29 28 36 30 -1 175.1831 -DE/DX|=|0.0 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 6 6 12 12 2 2 12 12 1 1 13 13 2 2 14 14 2 4 3 3 15 15 4 4 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 7 7 18 18 42 42 7 7 7 11 11 11 42 42 42 7 11 18 33 34 36 10 10 10 33 33 33 36 36 36 10 10 33 33 34 34 9 9 3 3 3 30 30 31 31 32 32 9 41 42 9 35 41 34 9 9 9 28 28 28 36 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 14 14 14 28 28 28 28 28 28 34 34 34 34 34 34 35 36 36 36 36 36 36 37 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 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63.1348 142.6642 -105.0691 19.4118 -47.2427 65.024 -170.4951 67.4511 179.7178 -55.8013 59.3295 -151.8034 -54.1733 94.6938 -174.9114 -26.0443 25.1219 -161.3061 179.3264 60.6004 -61.9552 46.9008 -105.1493 136.1902 -15.8599 -131.3536 76.5963 -97.2597 152.6269 29.7763 -35.6341 -158.5178 83.1546 95.1384 -80.9549 38.6444 157.0556 67.6794 -172.7213 -54.3101 -50.2831 70.5999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 5 6 7 8 9 11 18 24 34 37 12 13 15 16 17 20 21 22 23 25 26 27 33 35 38 39 40 41 10 14 19 36 42 29 30 31 32 6-311G** 28 SDD 1 6 No pseudopotential on this center. 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 8 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 8 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 50 4 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 1.9697250 0.9723750 67.92534700 -7.47854600 0.00000000 0.00000000 P - G 2 2 1.9992100 0.9990420 56.60288000 -2.16177600 0.00000000 0.00000000 D - G 2 0.5003610 2.57633600 0.00000000 F - G 2 1.2308800 -10.10925300 0.00000000 29 35 No pseudopotential on this center. 30 35 No pseudopotential on this center. 31 35 No pseudopotential on this center. 32 35 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 42 42 42 1.00e+00 60 F PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686.4728000000002 AuxInfo=1/1/N:18,24,1,6,2,9,34,4,7,5,3,11,8,19,14,10,42;37,36;29;30;31;32;28/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCC3OC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s28;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.383948 0.000000 2.408133 1.399296 0.000000 2.781160 2.417471 1.394515 0.000000 2.409345 2.790578 2.419698 1.399311 0.000000 1.394979 2.414630 2.791166 2.415734 1.390910 0.000000 3.800245 4.299048 3.794330 2.508662 1.508747 2.522658 0.000000 4.522940 5.078277 4.631293 3.432440 2.540371 3.287722 1.552391 0.000000 6.150760 7.125579 7.010121 5.873170 4.634862 4.813528 3.488096 2.812194 0.000000 6.563522 7.349171 6.989853 5.722556 4.667571 5.193485 3.292168 2.539590 1.263320 0.000000 5.955346 6.507398 5.946497 4.638132 3.826564 4.651799 2.463998 1.518806 2.405164 1.492353 0.000000 1.083862 2.136934 3.388726 3.865010 3.391184 2.150829 4.671304 5.297128 6.585236 7.165093 6.718016 0.000000 2.159095 1.083478 2.140463 3.389516 3.873848 3.405767 5.382183 6.124372 8.152449 8.413074 7.569786 2.485550 0.000000 3.609142 2.333953 1.353385 2.428720 3.685973 4.142157 4.937159 5.724628 8.244351 8.118585 6.960607 4.469759 2.523577 0.000000 3.863921 3.405672 2.160828 1.082865 2.145435 3.390064 2.686931 3.534861 6.098605 5.720819 4.486622 4.947767 4.289987 2.718578 0.000000 4.540349 4.780887 3.988664 2.604223 2.144439 3.395258 1.092512 2.146023 4.115048 3.606039 2.581774 5.495881 5.838643 4.927190 2.344747 0.000000 4.080738 4.803490 4.502011 3.322371 2.148990 2.727122 1.093980 2.182482 3.053023 3.054731 2.730408 4.800132 5.870887 5.705830 3.594441 1.758749 0.000000 4.789974 5.014161 4.385327 3.340333 2.998423 3.860518 2.562832 1.520001 4.147025 3.750961 2.458418 5.635912 5.965017 5.244654 3.271550 2.828658 3.498333 0.000000 6.812994 7.198099 6.447462 5.097794 4.542610 5.556136 3.184868 2.444528 3.388912 2.238087 1.165924 7.655506 8.250307 7.307513 4.699247 2.899087 3.547223 2.899703 0.000000 5.229975 5.222087 4.324022 3.206969 3.230475 4.357661 2.760916 2.158746 4.821507 4.200072 2.738983 6.182626 6.158084 4.985737 2.790059 2.595720 3.779657 1.090035 2.779143 0.000000 4.034288 4.183919 3.687304 2.912353 2.697349 3.345375 2.838227 2.130789 4.731264 4.567595 3.402007 4.851386 5.065329 4.554260 3.100007 3.282105 3.797621 1.089710 3.958730 1.778440 0.000000 5.659824 5.934749 5.376283 4.407427 4.031907 4.752236 3.501634 2.153702 4.234245 3.811195 2.658710 6.417658 6.838418 6.182517 4.317654 3.771890 4.317300 1.090856 2.992928 1.779747 1.776833 0.000000 2.150600 3.392426 3.874743 3.401294 2.152968 1.083670 2.737629 3.312766 4.169241 4.774059 4.542451 2.473906 4.298840 5.225289 4.287475 3.752660 2.585824 4.188896 5.573167 4.840309 3.816326 4.948410 0.000000 4.782689 3.637267 2.375468 2.802655 4.201333 5.016886 5.136094 5.879211 8.529765 8.192571 6.904577 5.736050 3.940983 1.419773 2.505240 4.833701 5.994146 5.254514 7.023100 4.714334 4.774690 6.160938 6.080277 0.000000 5.605720 4.345336 3.249017 3.867176 5.260832 5.993179 6.223913 6.936817 9.609395 9.262345 7.951877 6.481611 4.410056 2.011923 3.584421 5.902497 7.075950 6.228294 8.023197 5.661357 5.713221 7.078626 7.069541 1.087854 0.000000 5.007165 4.001146 2.697418 2.785676 4.119575 5.063436 4.875621 5.362272 8.118324 7.702286 6.331841 6.000427 4.433110 2.081911 2.297938 4.549359 5.848848 4.523430 6.376489 3.911820 4.097987 5.338216 6.084670 1.093963 1.780479 0.000000 5.010442 4.004840 2.701379 2.790697 4.125037 5.067627 4.891866 5.834236 8.358865 7.958016 6.715493 6.001790 4.434722 2.081772 2.300180 4.427778 5.652881 5.419532 6.769387 4.792637 5.112956 6.390906 6.084831 1.093882 1.780514 1.788872 0.000000 9.560549 10.433639 10.220129 9.082029 8.057206 8.331247 6.894218 5.651747 3.909580 3.857129 4.750875 9.957749 11.413529 11.317837 9.107714 7.284673 6.775614 6.252127 5.045067 6.871962 6.998477 5.618528 7.760207 11.414052 12.430067 10.729506 11.374876 0.000000 12.025923 12.835243 12.487458 11.266021 10.329565 10.751055 9.035692 7.865103 6.175118 5.850382 6.695623 12.482527 13.842310 13.513495 11.131443 9.219098 8.902295 8.373034 6.618843 8.789177 9.240283 7.688233 10.217441 13.436116 14.427986 12.696704 13.318416 2.606726 0.000000 9.613395 10.627730 10.489077 9.297259 8.110719 8.294453 6.843106 6.064614 3.505025 3.674327 5.073552 9.950137 11.646574 11.689437 9.380725 7.222469 6.339592 7.149127 5.474823 7.710384 7.898689 6.870139 7.559586 11.850565 12.923030 11.353432 11.616104 2.555761 3.678803 0.000000 10.653257 11.593590 11.588903 10.634713 9.591614 9.603758 8.682678 7.336765 5.719021 6.020310 6.806454 10.860252 12.462568 12.694583 10.811174 9.252477 8.612607 7.736092 7.249228 8.526983 8.244825 6.961787 8.963652 12.951625 13.927142 12.239978 13.079395 2.546069 3.709299 4.389800 0.000000 9.214138 9.784465 9.271225 8.082905 7.380692 8.018049 6.197863 4.845016 4.409575 3.716629 3.802446 9.838490 10.769425 10.163393 7.855936 6.302227 6.435553 4.952708 3.606178 5.282403 5.864092 4.177370 7.766461 9.993910 10.935826 9.172284 9.979081 2.557583 3.689117 4.458936 4.413398 0.000000 6.921968 7.981595 7.945821 6.831685 5.548235 5.605621 4.422355 3.889503 1.087760 1.992259 3.372574 7.254830 8.991254 9.207003 7.081724 5.019561 3.811039 5.233555 4.229922 5.892968 5.804050 5.279936 4.837474 9.525043 10.609267 9.155762 9.309348 3.780621 5.897093 2.746846 5.540047 4.830482 0.000000 4.898112 5.955334 6.030382 5.069928 3.761893 3.648770 3.023934 2.393805 1.464946 2.397434 2.833996 5.249073 6.933263 7.315615 5.514499 3.943758 2.725274 3.653907 3.990824 4.512816 3.918148 3.876196 2.939248 7.795232 8.856797 7.438150 7.753172 4.841853 7.309476 4.768921 6.201854 5.213268 2.230729 0.000000 5.305291 6.451805 6.700862 5.879765 4.580187 4.217210 4.041433 3.311812 2.087374 3.187486 3.760053 5.466150 7.349801 7.994645 6.411329 5.000376 3.758960 4.362067 4.890881 5.324330 4.498532 4.412046 3.396711 8.579125 9.615711 8.213777 8.623937 4.714422 7.269402 4.761017 5.651284 5.475269 2.498100 1.091810 0.000000 7.655747 8.601774 8.543124 7.515789 6.402810 6.487241 5.437607 4.192944 2.517717 2.939628 3.759413 7.981215 9.547773 9.708837 7.723282 6.059047 5.328173 4.910015 4.477668 5.737894 5.463329 4.417816 5.869598 9.987817 11.014932 9.383185 10.020006 2.050888 4.655739 3.167697 3.285305 3.255267 2.667069 3.002210 2.729803 0.000000 7.220049 8.074214 8.043687 7.144208 6.154035 6.200378 5.425979 4.017220 3.287739 3.646741 3.964114 7.537823 8.952435 9.143379 7.392485 6.103084 5.557572 4.349581 4.698693 5.277184 4.736595 3.699764 5.711983 9.461082 10.436616 8.794220 9.641470 3.004265 5.513021 4.576625 3.562641 3.459077 3.754103 3.212382 2.848403 1.417345 0.000000 8.118747 8.943153 8.932657 8.088060 7.157472 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6.818933 6.220272 4.982815 5.298243 5.912432 5.317802 4.267326 6.234080 10.044760 11.001070 9.360483 10.265526 3.181468 5.635366 3.685865 3.633677 4.355149 4.173006 3.684731 3.037522 2.086999 1.096496 0.000000 6.089464 6.870375 6.874435 6.093620 5.191353 5.189238 4.725753 3.334869 3.470104 3.981096 3.758600 6.428198 7.706840 7.944422 6.419033 5.486960 5.014554 3.451655 4.544414 4.477568 3.612633 2.885500 4.826398 8.324702 9.270501 7.666314 8.597282 3.883800 6.075961 4.743552 5.020251 4.350256 4.156889 2.781474 2.408535 2.045176 1.090955 1.781430 0.000000 7.607975 8.223398 8.020473 7.159493 6.440250 6.692485 5.795863 4.257382 4.427818 4.585522 4.232474 8.045860 9.059609 8.947622 7.260873 6.321809 6.193344 4.007038 4.616676 4.809315 4.401487 3.053713 6.440821 9.102262 9.998050 8.290165 9.384065 3.066667 5.417763 4.705450 3.717855 3.028427 5.047102 4.213867 3.941457 2.093276 1.096080 1.785712 1.767350 0.000000 4.436617 5.607630 5.827807 4.962143 3.575231 3.212807 3.038085 2.921750 2.024199 2.948659 3.459949 4.689250 6.560443 7.160815 5.528893 4.016082 2.464805 4.266500 4.609759 5.053946 4.416552 4.654311 2.314618 7.753369 8.811806 7.532321 7.664402 5.605808 6.735938 5.140827 7.546017 6.787337 2.504474 1.110242 1.762774 3.880351 4.344576 4.697508 3.790923 5.305851 0.000000 4.308300 5.145191 5.070709 4.123115 3.009111 3.137350 2.462000 1.420938 2.414943 2.807371 2.427019 4.837833 6.125314 6.275252 4.523241 3.373338 2.707938 2.345714 3.514202 3.307627 2.533926 2.610678 2.813580 6.689663 7.725265 6.220261 6.774220 4.728594 6.157896 5.286311 6.651865 5.194400 3.404410 1.390146 2.033431 2.790401 3.048435 3.802198 2.355968 3.744975 2.097443 0.000000 C14H18Br4O5Sn C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686.4728000000002 AuxInfo=1/1/N:18,24,1,6,2,9,34,4,7,5,3,11,8,19,14,10,42;37,36;29;30;31;32;28/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCC3OC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s28;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2025321 0.0521087 0.0493375 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 587 590 593 593 MxSgAt= 42 MxSgA2= 42. 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 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 607 603 606 607 607 MxSgAt= 42 MxSgA2= 42. 1 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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 50. 12797 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.21D-01 9.93D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 2.14D-02 3.04D-02. 123 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 6.49D-04 4.21D-03. 123 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 9.14D-06 5.10D-04. 123 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 8.84D-08 7.38D-05. 123 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 4.78D-10 3.11D-06. 99 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 1.73D-12 1.47D-07. 23 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 6.26D-15 8.50D-09. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 1.45D-16 1.69D-09. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 7.42D-16 2.38D-09. 3 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 2.59D-16 1.55D-09. 3 vectors produced by pass 11 Test12= 7.02D-14 1.00D-09 XBig12= 3.65D-16 2.25D-09. 2 vectors produced by pass 12 Test12= 7.02D-14 1.00D-09 XBig12= 1.74D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 874 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 346.463 -8.600 356.324 24.228 9.889 287.492 -8.16380632e+00 -1.61514436e+00 1.21222180e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 6 6 6 6 6 8 6 1 1 8 1 1 1 6 8 1 1 1 1 6 1 1 1 50 35 35 35 35 1 6 1 8 6 1 1 1 1 8 -0.000001172 -0.000000854 -0.000004985 -0.000000806 -0.000001506 -0.000004935 -0.000001977 -0.000003652 -0.000009571 0.000001273 -0.000000254 0.000000755 -0.000000911 -0.000002623 -0.000001674 0.000005023 0.000002682 -0.000005612 0.000004076 0.000006326 0.000009039 -0.000011384 -0.000006384 -0.000006829 -0.006632596 -0.000141711 -0.006869559 0.000019722 -0.000004801 -0.000014258 -0.000029216 0.000032669 0.000010289 0.000000922 -0.000001482 -0.000008378 -0.000000133 -0.000002740 -0.000005418 0.000001695 -0.000000765 0.000005483 0.000000508 0.000000621 0.000002532 -0.000000925 0.000001942 0.000001103 0.000002311 0.000003218 -0.000004687 0.000000241 0.000001188 0.000004835 0.000004528 -0.000004803 0.000009803 -0.000000695 0.000000183 0.000002778 -0.000000549 -0.000002253 0.000001494 0.000001959 -0.000003032 0.000001556 -0.000000496 0.000000129 -0.000004734 -0.000002087 0.000001441 -0.000002129 -0.000001061 -0.000001963 0.000001006 -0.000000754 -0.000001141 0.000004769 0.000000987 0.000000096 0.000004172 -0.000008702 -0.000003891 0.000007082 0.000005330 0.000004403 0.000006115 0.000007682 0.000012875 0.000009506 0.000003030 -0.000004684 -0.000001098 -0.000000971 -0.000003698 0.000003260 -0.000009695 0.000002911 -0.000003161 -0.000002590 0.000012584 -0.000006269 -0.000001513 -0.000005285 -0.000006012 0.006665174 0.000128506 0.006876847 -0.000017363 0.000002405 0.000002559 -0.000001198 -0.000006636 -0.000000435 0.000000166 -0.000001432 0.000001394 -0.000003054 -0.000003347 0.000000826 0.000000154 -0.000002035 -0.000005373 0.000005068 -0.000003207 -0.000002089 0.006876847 0.001204948 (Enter /share/apps/g16/l716.exe) Closed 1 1 1 -11220.5070937939 -11220.5071056329 -0.000011838938 -11220.5071062479 -0.000000614989 -11220.5071062777 -0.000000029813 -11220.5071062907 -0.000000013008 -11220.5071062914 -0.000000000728 -11220.5071062914 -0.000000000024 -11220.5071063 7 1.120307553607e+04 -3.552514701262e+04 8.725036937877e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146582133 LenY= 2146139243 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /share/apps/g16/l716.exe) PT268379.900S 2022-03-17T15:27:17.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 18 19 24 28 29 30 31 32 34 36 37 42 C C C C C C C C C O C O C O C Sn Br Br Br Br C O C O 0.009992 0.014319 0.174686 0.040873 -0.112234 0.028611 0.136220 -0.139680 0.573958 -0.226128 0.523370 -0.380136 0.229736 -0.226032 0.248530 1.287322 -0.446622 -0.425049 -0.400388 -0.411662 0.340445 -0.735043 0.233722 -0.338808 -0.00000 -485.31939 -485.31897 -485.29364 -485.29233 -63.31199 -63.31159 -63.28632 -63.28495 -57.13896 -57.13851 -57.13710 -57.13687 -57.13672 -57.13651 -57.11292 -57.11167 -57.11158 -57.11149 -57.11012 -57.11010 -19.76865 -19.69194 -19.67546 -19.65118 -19.62676 -10.73779 -10.73529 -10.65698 -10.64477 -10.60863 -10.58114 -10.57628 -10.56628 -10.56259 -10.54737 -10.54389 -10.54189 -10.54034 -10.54019 -8.99880 -8.99840 -8.97298 -8.97161 -6.82533 -6.82477 -6.81750 -6.81720 -6.81670 -6.81641 -6.79801 -6.79714 -6.79241 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2.08421 2.09336 2.11347 2.12033 2.12798 2.14382 2.14848 2.16847 2.17569 2.18485 2.21150 2.21905 2.25880 2.29612 2.30269 2.30886 2.34198 2.34692 2.35281 2.37475 2.38647 2.39031 2.40321 2.41840 2.44159 2.44950 2.45797 2.46926 2.48762 2.49551 2.50029 2.51218 2.52247 2.53482 2.54883 2.55331 2.56628 2.57171 2.58895 2.60229 2.60769 2.62505 2.62946 2.64159 2.64471 2.65401 2.66873 2.67069 2.68663 2.69145 2.71149 2.72929 2.73831 2.76058 2.77240 2.79627 2.80823 2.81394 2.83334 2.84245 2.84447 2.85423 2.86381 2.89835 2.90949 2.91642 2.93325 2.94130 2.94805 2.95132 2.96235 2.98921 2.99664 3.01147 3.02922 3.07238 3.08835 3.10836 3.11683 3.11963 3.12735 3.13457 3.17391 3.19943 3.20165 3.22042 3.25092 3.26078 3.26966 3.29514 3.31174 3.31229 3.38146 3.38996 3.41057 3.44039 3.45646 3.47718 3.54079 3.54943 3.55190 3.60602 3.65639 3.68394 3.71148 3.78113 3.81414 3.81521 3.83003 3.85368 3.85411 3.86214 3.88221 3.88581 3.95203 4.02460 4.04053 4.08628 4.11016 4.13473 4.14595 4.15171 4.17100 4.20920 4.23592 4.28646 4.29354 4.29404 4.29531 4.29840 4.30102 4.30324 4.31961 4.32188 4.32343 4.32826 4.33155 4.33559 4.34034 4.36293 4.37070 4.38882 4.39329 4.39986 4.40243 4.40591 4.42339 4.86796 4.95415 5.02644 5.03611 5.09115 5.13408 5.17965 5.22373 5.29896 5.39581 5.40577 5.59665 5.61737 5.81549 5.86694 5.88062 6.57198 6.68351 6.72897 6.83379 7.55911 7.56600 7.57372 7.57706 7.58461 7.58968 7.61234 7.62685 7.63216 7.63749 7.64543 7.64692 14.42385 23.61307 23.75195 23.82195 23.88597 23.89786 23.95441 23.95789 23.96458 23.99726 24.01175 24.04253 24.15110 24.18017 24.26244 48.15270 48.24275 48.27956 48.37379 49.91858 49.97471 50.03224 50.03862 50.06280 290.72043 290.72185 290.72982 290.73289 290.73855 290.74047 290.76750 290.78526 290.79049 290.79790 290.80181 290.810021020 .646011020 .760891020 .80990 1020.92291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C C C C O C H H O H H H C O H H H H C H H H Sn Br Br Br Br H C H O C H H H H O -0.147591 -0.146064 0.173228 -0.137423 -0.114390 -0.124761 -0.289180 -0.115794 0.286897 -0.229396 0.510222 0.154459 0.158970 -0.380627 0.180109 0.214122 0.207871 -0.318343 -0.215642 0.176971 0.184138 0.181821 0.155097 -0.229013 0.167843 0.154936 0.154579 1.297844 -0.374866 -0.511898 -0.373377 -0.479978 0.259214 -0.119499 0.250018 -0.747877 -0.199696 0.157827 0.163951 0.157247 0.247624 -0.339574 -0.00000 -6.50552521e+00 -2.94201188e+00 2.75864432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.5354 -7.4778 0.7012 18.1612 -221.7031 -193.4466 -208.4542 -0.2271 -9.3838 4.3541 -13.8351 14.4214 -0.5862 -0.2271 -9.3838 4.3541 315.2855 -25.8822 -6.3936 11.5814 103.4094 47.0639 119.1870 -0.3713 6.2972 -28.8554 -19386.2421 -2890.4979 -1975.3414 -545.7258 -160.2117 -33.2684 0.4644 -71.3354 -13.8697 -3278.1607 -3484.1023 -828.0497 291.8476 -6.0323 2.4130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -11220.5071063 7.568E-9 6.526E-6 -10.1013239,10.8868938,-0.7855699,-4.1392571,6.0356213,2.3466224 C01 [X(C14H18Br4O5Sn1)] 6.3486528 2.8822083 1.5623302 -0.000000968 0.000001482 -0.000011967 -0.000000898 0.000000675 -0.000009839 0.000003123 0.000002700 0.000001031 0.000000541 0.000001001 -0.000003448 0.000000986 0.000003273 -0.000004889 -0.000000753 0.000002304 -0.000010501 -0.000000033 0.000003257 0.000001054 0.000003158 0.000000570 0.000005042 -0.000008471 0.000011436 -0.000005963 0.000012508 -0.000003334 0.000007069 0.000000077 0.000003825 0.000001758 -0.000001930 0.000000947 -0.000014747 -0.000002306 0.000000106 -0.000012879 -0.000005873 -0.000000195 -0.000018412 0.000001618 0.000003337 -0.000000622 0.000003462 0.000005357 0.000000366 0.000004386 0.000004527 0.000000370 -0.000002090 -0.000003103 0.000004469 0.000005892 0.000001533 0.000010496 0.000003127 -0.000000486 0.000004851 -0.000003960 -0.000002055 -0.000000977 -0.000004490 -0.000005460 0.000006507 0.000002036 0.000003162 -0.000009678 0.000002983 0.000001029 0.000003279 0.000000739 0.000000837 -0.000000813 0.000000696 -0.000000803 -0.000001201 0.000000401 0.000004506 -0.000001376 0.000001661 -0.000022811 0.000016507 0.000007292 0.000008656 0.000008204 0.000006685 0.000005760 0.000008745 -0.000015050 -0.000008198 0.000007509 0.000001949 0.000004855 0.000017786 0.000000308 0.000000470 0.000001609 0.000001635 0.000010009 -0.000014441 0.000006238 0.000000331 0.000010820 -0.000009385 -0.000005329 0.000002958 -0.000000943 0.000000859 0.000004956 -0.000001368 -0.000010426 -0.000003313 -0.000003166 -0.000010625 -0.000000313 -0.000006052 -0.000012523 0.000008521 0.000003410 -0.000000013 -0.000004721 -0.000007174 -0.000001442 -0.000003810 686.4728000000002 AuxInfo=1/1/N:18,24,1,6,2,9,34,4,7,5,3,11,8,19,14,10,42;37,36;29;30;31;32;28/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCC3OC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s28;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-84 YHASHIM Title Card Required ES64L-G16RevA.03 120 C1[X(C14H18Br4O5Sn)] RM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686.4728000000002 AuxInfo=1/1/N:18,24,1,6,2,9,34,4,7,5,3,11,8,19,14,10,42;37,36;29;30;31;32;28/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCC3OC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s28;s36;s37;s37;s37;s34;s8s34;/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 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 12 12 12 16 12 1 1 16 1 1 1 12 16 1 1 1 1 12 1 1 1 118 79 79 79 79 1 12 1 16 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 1 1 0 1 1 1 0 3 3 3 3 1 0 1 0 0 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5500.0000000 24.5000000 24.5000000 24.5000000 24.5000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /share/apps/g16/l101.exe) Structure from the checkpoint file: "YH_P05_J051_TS_eliminationOMe_toAcyloxocarbenium_fromJ047scan.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 11 14 18 18 18 24 24 24 28 28 28 28 28 34 34 34 35 36 37 37 37 2 6 12 3 13 4 14 5 15 6 7 23 8 16 17 11 18 42 10 33 34 36 11 19 24 20 21 22 25 26 27 29 30 31 32 36 35 41 42 39 37 38 39 40 1.3844 1.3947 1.0839 1.3992 1.0835 1.3947 1.3536 1.3987 1.0828 1.391 1.508 1.0841 1.5513 1.0928 1.0945 1.5168 1.5184 1.4209 1.2601 1.0895 1.4617 2.4916 1.4962 1.166 1.4198 1.0903 1.0899 1.0918 1.0879 1.094 1.0938 2.5254 2.6549 2.5248 2.6134 2.03 1.0944 1.1102 1.3901 2.4085 1.4243 1.0965 1.091 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 16 7 7 7 11 11 18 10 10 10 33 33 34 9 8 8 10 3 8 8 8 20 20 21 14 14 14 25 25 26 29 29 29 30 30 30 31 31 32 9 9 9 35 35 41 34 9 9 28 36 36 36 38 38 39 35 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 35 36 36 36 37 37 37 37 37 37 39 42 6 12 12 3 13 13 4 14 14 5 15 15 6 7 7 5 23 23 8 16 17 16 17 17 11 18 42 18 42 42 33 34 36 34 36 36 11 10 19 19 24 20 21 22 21 22 22 25 26 27 26 27 27 30 31 32 31 32 36 32 36 36 35 41 42 41 42 42 39 28 37 37 38 39 40 39 40 40 37 34 120.6298 119.4494 119.9207 119.8513 121.5994 118.5489 119.8294 115.9878 124.1826 119.9584 121.0088 119.0328 120.0348 119.3862 120.57 119.6961 120.1737 120.1288 111.9128 110.2283 109.8297 107.8145 109.4567 107.4779 106.2658 113.8489 111.7786 107.7505 111.3715 105.841 115.3375 124.1919 80.2524 119.79 113.4557 85.792 118.6453 114.6592 130.9839 113.9594 117.8191 110.6796 108.4708 109.3567 109.4109 109.4395 109.4625 105.9426 111.1429 111.1945 109.3873 109.3579 109.7272 90.7956 116.8678 92.6011 91.9637 171.5336 84.3875 93.4119 117.534 87.3276 108.5771 102.9627 115.7057 106.1743 109.277 113.5661 98.0445 113.7854 124.5131 114.6386 111.1006 108.0669 111.644 109.0531 109.0632 107.8218 105.3789 117.7083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 29 29 28 28 36 36 30 30 -1 -2 175.1831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 125.6039 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 6 6 12 12 2 2 12 12 1 1 13 13 2 2 14 14 2 4 3 3 15 15 4 4 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 7 7 18 18 42 42 7 7 7 11 11 11 42 42 42 7 11 18 33 34 36 10 10 10 33 33 33 36 36 36 10 10 33 33 34 34 9 9 3 3 3 30 30 31 31 32 32 9 41 42 9 35 41 34 9 9 9 28 28 28 36 38 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 14 14 14 28 28 28 28 28 28 34 34 34 34 34 34 35 36 36 36 36 36 36 37 37 37 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 42 42 42 10 10 10 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 11 11 24 24 24 36 36 36 36 36 36 35 35 35 42 42 42 39 37 37 37 37 37 37 39 39 39 3 13 3 13 5 23 5 23 4 14 4 14 5 15 5 15 24 24 6 7 6 7 1 23 1 23 8 16 17 8 16 17 11 18 42 11 18 42 11 18 42 10 19 10 19 10 19 20 21 22 20 21 22 20 21 22 34 34 34 11 11 11 35 41 42 35 41 42 35 41 42 28 37 28 37 28 37 8 19 25 26 27 9 37 9 37 9 37 39 39 39 8 8 8 37 38 39 40 38 39 40 35 35 35 -0.1063 -179.8676 179.7507 -0.0106 0.1571 179.7215 -179.6992 -0.1348 -0.0211 -179.8696 179.7474 -0.1011 0.0967 -179.8083 179.9322 0.0272 -179.1432 1.0156 -0.0459 178.8699 179.8609 -1.2233 -0.0801 -179.6448 -178.9829 1.4525 -98.0237 21.9541 140.1922 80.8861 -159.1361 -40.898 174.3403 55.9016 -63.9673 52.9596 -65.479 174.6521 -63.6616 177.8997 58.0309 82.7303 -89.4805 -154.8824 32.9067 -39.2215 148.5676 52.7344 -67.3056 173.3749 -64.8505 175.1094 55.7899 175.9032 55.8632 -63.4564 -72.8812 45.8201 162.65 174.574 -14.9351 63.1348 142.6642 -105.0691 19.4118 -47.2427 65.024 -170.4951 67.4511 179.7178 -55.8013 59.3295 -151.8034 -54.1733 94.6938 -174.9114 -26.0443 25.1219 -161.3061 179.3264 60.6004 -61.9552 46.9008 -105.1493 136.1902 -15.8599 -131.3536 76.5963 -97.2597 152.6269 29.7763 -35.6341 -158.5178 83.1546 95.1384 -80.9549 38.6444 157.0556 67.6794 -172.7213 -54.3101 -50.2831 70.5999 -171.1066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00423 0.00108 0.00229 0.00284 0.00334 0.00366 0.00427 0.00607 0.00648 0.00760 0.01106 0.01455 0.01513 0.01618 0.01735 0.01802 0.01993 0.02182 0.02363 0.02408 0.02418 0.02460 0.02541 0.02784 0.02895 0.03280 0.03337 0.03579 0.03830 0.04167 0.04193 0.04326 0.04425 0.04458 0.04673 0.05008 0.05296 0.05678 0.05979 0.06425 0.06710 0.06869 0.07318 0.07447 0.08021 0.08138 0.08649 0.08673 0.08721 0.09338 0.09855 0.09979 0.10542 0.10973 0.11192 0.11698 0.11788 0.11996 0.12234 0.12492 0.12685 0.12702 0.12920 0.13393 0.13428 0.13575 0.13971 0.14114 0.15025 0.16117 0.17859 0.18602 0.18811 0.18833 0.19023 0.19134 0.19576 0.19718 0.20655 0.21933 0.24078 0.24203 0.25569 0.26952 0.28338 0.29089 0.29904 0.30632 0.31455 0.31789 0.32883 0.33110 0.33475 0.33665 0.33668 0.33839 0.34063 0.34595 0.34656 0.34992 0.35082 0.35285 0.35487 0.35802 0.36026 0.36379 0.36549 0.36944 0.37110 0.37554 0.38118 0.38834 0.40521 0.43430 0.47469 0.48714 0.51326 0.57984 0.61540 1.07888 R22 R40 D64 D65 A35 1 0.54823 0.23976 -0.22635 -0.22373 0.22166 D63 D85 D83 D89 A33 Angle between quadratic step and forces= 67.54 degrees. 1 2 0.00060941 0.00000027 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.61614 2.63551 2.04826 2.64413 2.04746 2.63554 2.55797 2.64325 2.04627 2.62866 2.84979 2.04860 2.93161 2.06516 2.06829 2.86626 2.86930 2.68518 2.38127 2.05876 2.76228 4.70851 2.82739 2.20350 2.68312 2.06028 2.05967 2.06329 2.05591 2.06743 2.06704 4.77233 5.01695 4.77127 4.93865 3.83617 2.06818 2.09805 2.62700 4.55147 2.69162 2.07208 2.06161 2.07129 2.10539 2.08478 2.09301 2.09180 2.12231 2.06907 2.09142 2.02437 2.16740 2.09367 2.11200 2.07751 2.09500 2.08368 2.10434 2.08909 2.09743 2.09664 1.95325 1.92385 1.91689 1.88172 1.91038 1.87584 1.85469 1.98704 1.95090 1.88060 1.94380 1.84727 2.01302 2.16756 1.40067 2.09073 1.98017 1.49735 2.07075 2.00118 2.28610 1.98897 2.05633 1.93172 1.89317 1.90863 1.90958 1.91008 1.91048 1.84905 1.93981 1.94071 1.90917 1.90865 1.91510 1.58468 2.03973 1.61619 1.60507 2.99383 1.47284 1.63035 2.05136 1.52415 1.89503 1.79704 2.01945 1.85309 1.90724 1.98210 1.71120 1.98593 2.17316 2.00082 1.93907 1.88612 1.94856 1.90334 1.90351 1.88185 1.83921 2.05440 3.05752 2.19220 -0.00186 -3.13928 3.13724 -0.00018 0.00274 3.13673 -3.13634 -0.00235 -0.00037 -3.13932 3.13718 -0.00177 0.00169 -3.13825 3.14041 0.00048 -3.12664 0.01773 -0.00080 3.12187 3.13917 -0.02135 -0.00140 -3.13539 -3.12384 0.02535 -1.71084 0.38317 2.44681 1.41173 -2.77745 -0.71380 3.04281 0.97567 -1.11644 0.92432 -1.14282 3.04825 -1.11111 3.10494 1.01283 1.44392 -1.56173 -2.70321 0.57433 -0.68454 2.59299 0.92039 -1.17470 3.02596 -1.13186 3.05624 0.97372 3.07009 0.97500 -1.10752 -1.27202 0.79971 2.83878 3.04689 -0.26067 1.10191 2.48996 -1.83380 0.33880 -0.82454 1.13488 -2.97570 1.17724 3.13667 -0.97392 1.03550 -2.64947 -0.94550 1.65272 -3.05278 -0.45456 0.43846 -2.81532 3.12984 1.05768 -1.08132 0.81857 -1.83520 2.37697 -0.27681 -2.29255 1.33686 -1.69750 2.66384 0.51969 -0.62193 -2.76666 1.45132 1.66048 -1.41293 0.67447 2.74114 1.18123 -3.01456 -0.94789 -0.87761 1.23220 -2.98637 -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 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -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 0.00001 -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 -0.00000 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 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 -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 0.00001 -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 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4.826398 8.324702 9.270501 7.666314 8.597282 3.883800 6.075961 4.743552 5.020251 4.350256 4.156889 2.781474 2.408535 2.045176 1.090955 1.781430 0.000000 7.607975 8.223398 8.020473 7.159493 6.440250 6.692485 5.795863 4.257382 4.427818 4.585522 4.232474 8.045860 9.059609 8.947622 7.260873 6.321809 6.193344 4.007038 4.616676 4.809315 4.401487 3.053713 6.440821 9.102262 9.998050 8.290165 9.384065 3.066667 5.417763 4.705450 3.717855 3.028427 5.047102 4.213867 3.941457 2.093276 1.096080 1.785712 1.767350 0.000000 4.436617 5.607630 5.827807 4.962143 3.575231 3.212807 3.038085 2.921750 2.024199 2.948659 3.459949 4.689250 6.560443 7.160815 5.528893 4.016082 2.464805 4.266500 4.609759 5.053946 4.416552 4.654311 2.314618 7.753369 8.811806 7.532321 7.664402 5.605808 6.735938 5.140827 7.546017 6.787337 2.504474 1.110242 1.762774 3.880351 4.344576 4.697508 3.790923 5.305851 0.000000 4.308300 5.145191 5.070709 4.123115 3.009111 3.137350 2.462000 1.420938 2.414943 2.807371 2.427019 4.837833 6.125314 6.275252 4.523241 3.373338 2.707938 2.345714 3.514202 3.307627 2.533926 2.610678 2.813580 6.689663 7.725265 6.220261 6.774220 4.728594 6.157896 5.286311 6.651865 5.194400 3.404410 1.390146 2.033431 2.790401 3.048435 3.802198 2.355968 3.744975 2.097443 0.000000 C14H18Br4O5Sn C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686.4728000000002 AuxInfo=1/1/N:18,24,1,6,2,9,34,4,7,5,3,11,8,19,14,10,42;37,36;29;30;31;32;28/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1;2-1;;;;;/rA:42C3C3C3C3C3C3CCC3OC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s28;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2025321 0.0521087 0.0493375 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 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 610 610 611 611 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -11220.5071062914 -11220.5071063 1 1.120307553533e+04 -3.552514701290e+04 8.725036938895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146582133 LenY= 2146139243 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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 50. 12776 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.77D+02 3.61D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.58D+01 5.03D-01. 126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 4.88D-01 1.29D-01. 126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.53D-02 2.17D-02. 126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 2.74D-04 3.88D-03. 126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 1.57D-06 2.31D-04. 102 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 5.89D-09 1.05D-05. 20 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 1.97D-11 5.30D-07. 3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 7.32D-14 2.53D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 6.57D-16 1.72D-09. 3 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 1.15D-15 3.94D-09. 2 vectors produced by pass 11 Test12= 7.02D-14 1.00D-09 XBig12= 7.83D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 889 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.225 -23.477 356.367 19.779 25.848 292.758 325.917 -20.913 354.025 18.999 25.760 308.116 (Enter /share/apps/g16/l716.exe) PT32456.900S 2022-03-17T16:01:57.000 -485.31939 -485.31897 -485.29364 -485.29233 -63.31199 -63.31159 -63.28632 -63.28495 -57.13896 -57.13851 -57.13710 -57.13687 -57.13672 -57.13651 -57.11292 -57.11167 -57.11158 -57.11149 -57.11012 -57.11010 -19.76865 -19.69194 -19.67546 -19.65118 -19.62676 -10.73779 -10.73529 -10.65698 -10.64477 -10.60863 -10.58114 -10.57628 -10.56628 -10.56259 -10.54737 -10.54389 -10.54189 -10.54034 -10.54019 -8.99880 -8.99840 -8.97298 -8.97161 -6.82533 -6.82477 -6.81750 -6.81720 -6.81670 -6.81641 -6.79801 -6.79714 -6.79241 -6.79198 -6.79058 -6.79051 -2.85672 -2.85617 -2.85443 -2.85395 -2.85369 -2.85324 -2.84689 -2.84687 -2.84666 -2.84665 -2.82954 -2.82860 -2.82785 -2.82749 -2.82652 -2.82647 -2.82262 -2.82261 -2.82077 -2.82076 -1.33253 -1.25433 -1.22055 -1.19480 -1.11613 -0.97674 -0.95343 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2.54883 2.55331 2.56628 2.57171 2.58895 2.60229 2.60769 2.62505 2.62946 2.64159 2.64471 2.65401 2.66873 2.67069 2.68663 2.69145 2.71149 2.72929 2.73831 2.76058 2.77240 2.79627 2.80823 2.81394 2.83334 2.84245 2.84447 2.85423 2.86381 2.89835 2.90949 2.91642 2.93325 2.94130 2.94805 2.95132 2.96235 2.98921 2.99664 3.01147 3.02922 3.07238 3.08835 3.10836 3.11683 3.11963 3.12735 3.13457 3.17391 3.19943 3.20165 3.22042 3.25092 3.26078 3.26966 3.29514 3.31174 3.31229 3.38146 3.38996 3.41057 3.44039 3.45646 3.47718 3.54079 3.54943 3.55190 3.60602 3.65639 3.68394 3.71148 3.78113 3.81414 3.81521 3.83003 3.85368 3.85411 3.86214 3.88221 3.88581 3.95203 4.02460 4.04053 4.08628 4.11017 4.13473 4.14595 4.15171 4.17100 4.20920 4.23592 4.28646 4.29354 4.29404 4.29531 4.29840 4.30102 4.30324 4.31961 4.32188 4.32343 4.32826 4.33155 4.33559 4.34034 4.36293 4.37070 4.38882 4.39329 4.39986 4.40243 4.40591 4.42339 4.86796 4.95415 5.02644 5.03611 5.09115 5.13408 5.17965 5.22373 5.29896 5.39581 5.40577 5.59665 5.61737 5.81549 5.86694 5.88062 6.57198 6.68351 6.72897 6.83379 7.55911 7.56600 7.57372 7.57706 7.58461 7.58968 7.61234 7.62685 7.63216 7.63749 7.64543 7.64692 14.42385 23.61307 23.75195 23.82195 23.88597 23.89786 23.95441 23.95789 23.96458 23.99726 24.01175 24.04253 24.15110 24.18017 24.26244 48.15270 48.24275 48.27956 48.37379 49.91858 49.97471 50.03224 50.03862 50.06280 290.72043 290.72185 290.72982 290.73289 290.73855 290.74047 290.76750 290.78526 290.79049 290.79790 290.80181 290.810021020 .646011020 .760891020 .80990 1020.92292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C C C C O C H H O H H H C O H H H H C H H H Sn Br Br Br Br H C H O C H H H H O -0.147591 -0.146065 0.173228 -0.137424 -0.114389 -0.124760 -0.289180 -0.115795 0.286899 -0.229397 0.510222 0.154459 0.158970 -0.380626 0.180109 0.214122 0.207871 -0.318343 -0.215642 0.176971 0.184138 0.181821 0.155097 -0.229014 0.167843 0.154936 0.154579 1.297844 -0.374866 -0.511898 -0.373377 -0.479978 0.259214 -0.119499 0.250018 -0.747876 -0.199697 0.157827 0.163951 0.157247 0.247624 -0.339575 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 18 19 24 28 29 30 31 32 34 36 37 42 C C C C C C C C C O C O C O C Sn Br Br Br Br C O C O 0.006869 0.012905 0.173228 0.042686 -0.114389 0.030337 0.132813 -0.115795 0.546112 -0.229397 0.510222 -0.380626 0.224587 -0.215642 0.248345 1.297844 -0.374866 -0.511898 -0.373377 -0.479978 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