Gaussian 16 GINC-KIMIK2153 DGARAY Auto-generated job for I9t AM64L-G16RevA.03 4-Oct-2022 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 81 81 C1[X(C8H16O3PRh)] C1[X(C8H16O3PRh)] RwB97XD Gen FOpt #p opt=(maxstep=5) freq pseudo=read WB97XD gen scrf(smd,solvent=toluene) 277.9630609999999 0 1 AuxInfo=1/0/N:7,6,4,5;16,17,18,15;13,14;28,29;3;1/E:;(1,2,3);;;;/CRV:3.3,4.1;;2*1.1,2.1;;/rA:29nHHRhC3O1CCHHHHHC2O1P4CCCHHHHHHHHHC2O1/rB:;s1;s2;s4;s4;s6;s6;s6;s7;s7;s7;s3;s13;s3;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s3;s28;/rC:.6483,1.8739,-1.401;2.4639,1.9268,1.1652;-.1716,.6971,-.6549;2.4902,.8289,1.3088;1.9499,.3303,2.264;3.2692,.0746,.2727;3.0826,-1.4295,.3158;4.3198,.3525,.4285;3.0009,.4913,-.7022;3.6702,-1.912,-.4662;3.387,-1.8414,1.2784;2.0337,-1.6895,.1591;.4733,-.3655,-2.0815;.8067,-.9409,-3.0053;-1.3746,-.9928,.4688;-1.122,-1.046,2.2673;-1.0635,-2.7119,-.0403;-3.1816,-.8487,.3089;-3.504,.1123,.7127;-3.6951,-1.6521,.8413;-3.4564,-.8813,-.7461;-1.3849,-.0785,2.6975;-.0687,-1.2288,2.4803;-1.7321,-1.825,2.7297;-.0091,-2.9523,.1042;-1.2986,-2.8256,-1.0998;-1.6695,-3.4134,.5369;-1.0965,2.1322,.1708;-1.6911,3.0184,.5643;/R:/0/N:16,17,18,13,28,14,29,15,3;7,6,4,5/E:(1,2,3)(4,5)(6,7);/CRV:4.2,5.2,6.1,7.1,8.4,9.4;3.3,4.1 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-13708.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB chk=I9t.chk #p opt=(maxstep=5) freq pseudo=read WB97XD gen scrf(smd,solvent=toluen 1/8=5,18=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=1,72=13,74=-58/1,2,3 4//1 5/5=2,38=5,53=13/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13/2 7//1,2,3,16 1/8=5,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Auto-generated job for I9t 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 1 1 103 12 16 12 12 1 1 1 1 1 12 16 31 12 12 12 1 1 1 1 1 1 1 1 1 12 16 1.0078250 1.0078250 102.9048000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1 1 1 0 0 0 0 1 1 1 1 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 12 13 15 15 15 16 16 16 17 17 17 18 18 18 28 3 4 13 15 28 5 6 23 7 8 9 10 11 12 25 14 16 17 18 22 23 24 25 26 27 19 20 21 29 1.6167 1.1075 1.8922 2.3592 1.8965 1.2054 1.4998 2.5598 1.5163 1.0978 1.0936 1.0907 1.0903 1.092 2.4022 1.1382 1.8169 1.8197 1.8198 1.091 1.0901 1.0921 1.0911 1.0912 1.092 1.0911 1.0921 1.0907 1.1375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 13 13 15 2 2 5 4 4 4 4 7 7 8 6 6 6 10 10 11 7 3 3 3 16 16 17 15 15 15 22 22 23 15 15 15 25 25 26 15 15 15 19 19 20 5 12 3 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 25 13 28 15 28 28 5 6 6 23 7 8 9 8 9 9 10 11 12 11 12 12 25 16 17 18 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 19 20 21 20 21 21 16 17 83.5697 84.1141 97.5062 156.8408 94.9308 120.1378 114.9216 124.906 132.2472 114.5423 105.7661 107.2598 111.3951 111.9115 105.3591 110.6199 111.4349 110.5066 108.384 108.019 107.7555 160.9611 114.9321 117.1458 114.0644 103.0359 103.1406 102.7086 109.3241 109.4322 111.2427 107.7221 109.3312 109.717 109.647 109.4661 111.3512 108.2942 108.9495 109.0748 109.3093 111.4564 109.4382 109.1797 108.0557 109.3351 130.0439 135.1574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 1 3 3 1 3 3 3 13 28 3 13 28 15 14 29 15 14 29 13 6 18 13 6 18 -1 -1 -1 -2 -2 -2 181.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.0302 180.1015 179.8249 183.7455 185.9736 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 13 13 13 28 28 28 2 6 2 2 2 5 5 5 4 4 4 4 8 8 8 9 9 9 6 10 11 7 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 3 16 16 16 17 17 17 15 22 24 15 26 27 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 7 7 7 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 15 15 15 15 15 15 5 5 6 6 6 6 6 6 23 7 7 7 7 7 7 7 7 7 12 12 12 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 25 25 25 16 17 18 16 17 18 23 23 7 8 9 7 8 9 16 10 11 12 10 11 12 10 11 12 25 25 25 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 19 20 21 19 20 21 19 20 21 5 5 5 12 12 12 134.2592 13.0686 -106.9137 -65.3208 173.4886 53.5063 113.8081 -68.4423 -168.744 68.1887 -43.8924 13.402 -109.6653 138.2535 -66.7465 179.6107 -59.7432 60.0333 -60.4088 60.2374 -179.9861 57.2507 177.8969 -62.3266 -164.4182 74.4474 -42.4502 167.5425 57.1603 -60.5997 178.0028 -174.2246 68.0153 -53.3822 -67.6098 174.6302 53.2326 59.4995 -59.1658 -179.8515 -67.7272 173.6075 52.9218 -174.6708 66.6639 -54.0218 -59.3945 179.8253 58.7642 65.9392 -54.841 -175.9021 172.8027 52.0225 -69.0386 73.4302 -45.3284 -164.2552 -26.1689 93.2187 -148.2634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 57 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00056 0.00112 0.00265 0.00391 0.00633 0.00735 0.00855 0.01084 0.01274 0.01400 0.01730 0.02371 0.02898 0.02969 0.03481 0.04062 0.04326 0.04793 0.04959 0.05161 0.05285 0.05415 0.05700 0.05870 0.05966 0.06010 0.06093 0.06206 0.07093 0.07711 0.08283 0.09769 0.09910 0.10268 0.11035 0.11096 0.11216 0.11462 0.12473 0.13033 0.13439 0.14026 0.14265 0.15315 0.15688 0.15913 0.15990 0.16304 0.16615 0.17211 0.17922 0.19637 0.20797 0.22307 0.23178 0.24390 0.24688 0.25720 0.28634 0.30024 0.30977 0.32861 0.33747 0.33911 0.34263 0.34386 0.34589 0.34612 0.34633 0.34716 0.34728 0.34743 0.34784 0.34848 0.35022 0.35451 0.44303 0.94076 1.43093 1.71061 -2.86398692e-05 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 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 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 3.05652 2.09295 3.57948 4.45810 3.58720 2.27798 2.83415 4.83732 2.86531 2.07460 2.06661 2.06107 2.06045 2.06351 4.54406 2.15099 3.43308 3.43841 3.43851 2.06163 2.05995 2.06383 2.06198 2.06198 2.06345 2.06184 2.06370 2.06113 2.14958 1.45868 1.46633 1.70124 2.72596 1.65861 2.09640 2.00591 2.18021 2.30655 1.99945 1.84567 1.87237 1.94418 1.95304 1.83871 1.93073 1.94490 1.92841 1.89173 1.88523 1.88094 2.81025 2.00538 2.04305 1.99184 1.79898 1.80027 1.79310 1.90777 1.91042 1.94119 1.87958 1.90839 1.91543 1.91369 1.91048 1.94335 1.88997 1.90165 1.90388 1.90806 1.94469 1.91025 1.90549 1.88601 1.90840 2.26942 2.36008 3.15992 3.21040 3.14479 3.14004 3.20462 3.24256 2.33961 0.22530 -1.86911 -1.15648 3.01240 0.91799 1.99193 -1.19098 -2.94547 1.18984 -0.76617 0.23553 -1.91234 2.41483 -1.17308 3.13685 -1.04055 1.05007 -1.05247 1.05331 -3.13926 1.00073 3.10651 -1.08606 -2.87067 1.29848 -0.74195 2.91492 1.00154 -1.05323 3.11046 -3.03872 1.18969 -0.92981 -1.17717 3.05125 0.93175 1.03730 -1.03361 -3.14008 -1.18199 3.03029 0.92382 -3.04900 1.16328 -0.94319 -1.03849 3.13697 1.02413 1.14901 -0.95872 -3.07156 3.01503 0.90730 -1.20554 1.28217 -0.79016 -2.86604 -0.45227 1.63128 -2.58317 -0.00000 -0.00002 -0.00035 0.00002 -0.00033 0.00008 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00008 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00012 0.00004 -0.00013 0.00001 -0.00010 0.00014 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00004 0.00003 0.00005 0.00028 -0.00003 -0.00018 0.00016 0.00030 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00013 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 -0.00000 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00011 -0.00011 -0.00012 -0.00014 -0.00013 -0.00015 0.00010 0.00009 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00021 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00010 -0.00009 -0.00010 -0.00019 0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 0.00004 0.00006 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00005 0.00017 0.00016 0.00016 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 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 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00013 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 -0.00000 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00011 -0.00011 -0.00012 -0.00014 -0.00013 -0.00015 0.00010 0.00009 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00021 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00010 -0.00009 -0.00010 -0.00019 0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 0.00004 0.00006 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00005 0.00017 0.00016 0.00016 3.05653 2.09295 3.57948 4.45811 3.58719 2.27798 2.83415 4.83731 2.86531 2.07460 2.06661 2.06107 2.06045 2.06351 4.54420 2.15099 3.43308 3.43841 3.43852 2.06163 2.05995 2.06383 2.06198 2.06198 2.06345 2.06184 2.06370 2.06113 2.14958 1.45869 1.46632 1.70124 2.72593 1.65863 2.09640 2.00591 2.18020 2.30651 1.99945 1.84566 1.87237 1.94418 1.95304 1.83871 1.93073 1.94490 1.92841 1.89173 1.88523 1.88095 2.81026 2.00537 2.04305 1.99185 1.79898 1.80026 1.79310 1.90776 1.91043 1.94119 1.87957 1.90839 1.91544 1.91369 1.91048 1.94335 1.88996 1.90165 1.90389 1.90806 1.94469 1.91025 1.90548 1.88601 1.90840 2.26941 2.36010 3.15993 3.21043 3.14481 3.14001 3.20463 3.24259 2.33950 0.22520 -1.86923 -1.15662 3.01226 0.91784 1.99202 -1.19089 -2.94545 1.18987 -0.76615 0.23556 -1.91231 2.41486 -1.17329 3.13689 -1.04051 1.05011 -1.05244 1.05335 -3.13921 1.00077 3.10655 -1.08601 -2.87077 1.29839 -0.74205 2.91472 1.00159 -1.05316 3.11051 -3.03868 1.18975 -0.92977 -1.17713 3.05131 0.93179 1.03727 -1.03363 -3.14010 -1.18201 3.03028 0.92381 -3.04901 1.16328 -0.94319 -1.03851 3.13695 1.02411 1.14898 -0.95874 -3.07158 3.01500 0.90728 -1.20556 1.28221 -0.79011 -2.86599 -0.45210 1.63144 -2.58301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000063 0.000388 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.409688e-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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 12 13 15 15 15 16 16 16 17 17 17 18 18 18 28 3 4 13 15 28 5 6 23 7 8 9 10 11 12 25 14 16 17 18 22 23 24 25 26 27 19 20 21 29 1.6174 1.1075 1.8942 2.3591 1.8983 1.2055 1.4998 2.5598 1.5163 1.0978 1.0936 1.0907 1.0903 1.092 2.4046 1.1383 1.8167 1.8195 1.8196 1.091 1.0901 1.0921 1.0912 1.0912 1.0919 1.0911 1.0921 1.0907 1.1375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 1 1 13 13 15 2 2 5 4 4 4 4 7 7 8 6 6 6 10 10 11 7 3 3 3 16 16 17 15 15 15 22 22 23 15 15 15 25 25 26 15 15 15 19 19 20 5 12 3 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 25 13 28 15 28 28 5 6 6 23 7 8 9 8 9 9 10 11 12 11 12 12 25 16 17 18 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 19 20 21 20 21 21 16 17 83.5761 84.0144 97.4741 156.1861 95.0316 120.115 114.9302 124.9165 132.1554 114.56 105.7489 107.279 111.3934 111.9009 105.35 110.6225 111.4345 110.4898 108.3879 108.0156 107.7702 161.0152 114.8999 117.0581 114.124 103.0737 103.1478 102.737 109.3075 109.4588 111.2218 107.6921 109.3424 109.7462 109.6462 109.4627 111.3456 108.2871 108.9566 109.0845 109.3236 111.4225 109.4494 109.1763 108.0604 109.3431 130.0281 135.2225 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 1 3 3 1 3 3 13 28 3 13 15 14 29 15 14 13 6 18 13 6 -1 -1 -1 -2 -2 181.0502 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 183.9426 180.183 179.911 183.611 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 13 13 13 28 28 28 2 6 2 2 2 5 5 5 4 4 4 4 8 8 8 9 9 9 6 10 11 7 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 3 16 16 16 17 17 17 15 22 24 15 26 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 7 7 7 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 17 17 15 15 15 15 15 15 5 5 6 6 6 6 6 6 23 7 7 7 7 7 7 7 7 7 12 12 12 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 25 25 16 17 18 16 17 18 23 23 7 8 9 7 8 9 16 10 11 12 10 11 12 10 11 12 25 25 25 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 19 20 21 19 20 21 19 20 21 5 5 5 12 12 134.0497 12.9089 -107.0921 -66.2614 172.5978 52.5968 114.129 -68.2381 -168.7632 68.1731 -43.8984 13.4948 -109.569 138.3596 -67.2125 179.7283 -59.6192 60.1644 -60.3024 60.3501 -179.8663 57.3375 177.99 -62.2264 -164.4772 74.3975 -42.5106 167.0125 57.3839 -60.3456 178.216 -174.1061 68.1644 -53.274 -67.4468 174.8237 53.3852 59.4327 -59.2215 -179.9134 -67.723 173.6228 52.9308 -174.6947 66.6511 -54.0408 -59.5012 179.735 58.6783 65.8333 -54.9304 -175.9872 172.7484 51.9846 -69.0722 73.4631 -45.2731 -164.2122 -25.9132 93.4656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 3 SDD 5 14 29 4 6 7 13 16 17 18 28 1 2 8 9 10 11 12 19 20 21 22 23 24 25 26 27 15 def2tzvp 1 1 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 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 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 15 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 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 1 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 8 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 29 29 29 1.00e+00 60 F Grimme-D2 -0.0251185046 PCM SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.9630609999999 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AuxInfo=1/0/N:7,6,4,5;16,17,18,15;13,14;28,29;3;1/E:;(1,2,3);;;;/CRV:3.3,4.1;;2*1.1,2.1;;/rA:29nHHRhC3O1CCHHHHHC2O1P4CCCHHHHHHHHHC2O1/rB:;s1;s2;s4;s4;s6;s6;s6;s7;s7;s7;s3;s13;s3;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s3;s28;/rC:-.6407,1.9011,1.3662;-2.4589,1.9176,-1.1934;.1731,.7074,.639;-2.4891,.8177,-1.3194;-1.9517,.3025,-2.2675;-3.2713,.0827,-.2719;-3.0906,-1.4227,-.291;-4.3207,.3621,-.4327;-3.0021,.5136,.6965;-3.682,-1.8906,.497;-3.3944,-1.8483,-1.2477;-2.0431,-1.6841,-.1274;-.4753,-.329,2.0858;-.8111,-.8893,3.018;1.3694,-1.0068,-.4545;1.1107,-1.0943,-2.2506;1.0536,-2.7139,.0904;3.1772,-.8653,-.3032;3.5017,.0856,-.7283;3.6858,-1.6817,-.8202;3.4553,-.8767,.7514;1.3779,-.1371,-2.7006;.0557,-1.2745,-2.4572;1.7149,-1.886,-2.6989;-.0022,-2.9531,-.0457;1.2917,-2.8068,1.1512;1.655,-3.4291,-.4744;1.1183,2.1274,-.1939;1.722,3.0045,-.5942;/R:/0/N:16,17,18,13,28,14,29,15,3;7,6,4,5/E:(1,2,3)(4,5)(6,7);/CRV:4.2,5.2,6.1,7.1,8.4,9.4;3.3,4.1 0.5364910 0.4128458 0.3977518 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= 567 567 567 567 567 MxSgAt= 29 MxSgA2= 29. 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= 567 567 567 567 567 MxSgAt= 29 MxSgA2= 29. 1 4.30174696e-01 -1.50571376e+00 -4.88315040e-01 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 1 1 45 6 8 6 6 1 1 1 1 1 6 8 15 6 6 6 1 1 1 1 1 1 1 1 1 6 8 0.000035432 0.000148329 -0.000132448 0.000015715 0.000021549 0.000030898 0.000396723 -0.000702991 0.001053598 -0.000038233 0.000017799 -0.000118975 -0.000029970 0.000001055 0.000040772 -0.000013725 0.000030734 0.000002955 -0.000003269 0.000011556 -0.000000023 0.000002139 0.000021391 -0.000005923 0.000014698 -0.000010514 -0.000000481 0.000010760 0.000010453 -0.000002233 0.000010256 0.000015594 -0.000000566 0.000019767 0.000003934 0.000003186 -0.000016052 -0.000184481 -0.000971984 0.000059555 -0.000040792 0.000162764 -0.000142342 -0.000118279 0.000054742 0.000048874 0.000050830 -0.000034452 0.000065192 0.000059288 -0.000050425 0.000036095 0.000026744 -0.000026834 -0.000007788 -0.000015003 -0.000003427 0.000040947 -0.000025018 0.000017831 0.000000135 -0.000010819 0.000012952 -0.000006492 -0.000008126 0.000003326 0.000002595 0.000007975 0.000003714 0.000002302 -0.000005866 -0.000028880 0.000007010 -0.000005509 0.000004775 0.000011078 -0.000013959 0.000007652 0.000008218 0.000030276 0.000022575 -0.000641047 0.000817118 -0.000140493 0.000111426 -0.000133267 0.000095403 0.001053598 0.000215407 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -992.235661641345 -992.235662076155 -0.000000434809 -992.235662103494 -0.000000027339 -992.235662104785 -0.000000001291 -992.235662105630 -0.000000000846 -992.235662105715 -0.000000000085 -992.235662105780 -0.000000000065 -992.235662106 7 9.190925020680e+02 -4.488181930562e+03 1.486499818425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2952121251 LenY= 2951792349 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 /mnt/data/applications/G16/g16/l716.exe) PT709558.400S Wed Oct 5 11:01:52 2022 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 H H Rh C O C C H H H H H C O P C C C H H H H H H H H H C O -0.062267 0.116865 0.172121 0.148726 -0.354453 -0.170591 -0.351079 0.136321 0.159213 0.135788 0.131909 0.079315 -0.069080 -0.115716 0.132856 -0.428217 -0.452619 -0.436516 0.161026 0.147123 0.165337 0.161018 0.172696 0.146233 0.167541 0.164136 0.150145 -0.094363 -0.113467 -0.00000 -77.23867 -19.32364 -19.32323 -19.24198 -10.40283 -10.40247 -10.36697 -10.28482 -10.28480 -10.28363 -10.27882 -10.27107 -6.68282 -4.82976 -4.82964 -4.82649 -3.32477 -2.09313 -2.07621 -2.04334 -1.23825 -1.23774 -1.14737 -0.87956 -0.87899 -0.79956 -0.79624 -0.75906 -0.67207 -0.65098 -0.64270 -0.63935 -0.57831 -0.57326 -0.55433 -0.55251 -0.54905 -0.54778 -0.54318 -0.53590 -0.52722 -0.52364 -0.51844 -0.50121 -0.49304 -0.48936 -0.47700 -0.46802 -0.46048 -0.44500 -0.43333 -0.42727 -0.42580 -0.42283 -0.35162 -0.33624 -0.32598 -0.32153 -0.31201 -0.28449 0.00079 0.04776 0.05596 0.05884 0.06876 0.07634 0.08103 0.09760 0.10229 0.10586 0.12962 0.13488 0.14337 0.14704 0.14972 0.16619 0.16700 0.17405 0.17985 0.18574 0.19176 0.19629 0.20011 0.20448 0.20994 0.21099 0.21484 0.22382 0.22698 0.22933 0.23750 0.24724 0.25258 0.25861 0.26609 0.26746 0.27457 0.27861 0.28614 0.28983 0.29918 0.31338 0.32409 0.33393 0.34072 0.34701 0.35255 0.37210 0.37234 0.37674 0.39158 0.39803 0.41255 0.42242 0.43027 0.44271 0.44823 0.45328 0.45667 0.46231 0.46670 0.47942 0.48867 0.49023 0.49308 0.50114 0.50476 0.50914 0.51311 0.51929 0.52917 0.53363 0.53653 0.54458 0.54555 0.54887 0.55671 0.56251 0.56569 0.57006 0.57814 0.58071 0.59117 0.59600 0.60568 0.60722 0.61443 0.62714 0.63546 0.64295 0.65141 0.66544 0.67518 0.67809 0.68245 0.69542 0.70514 0.70784 0.71385 0.72060 0.72611 0.73854 0.75020 0.75488 0.76185 0.78661 0.80023 0.80782 0.82016 0.82499 0.83770 0.84389 0.85435 0.85835 0.86471 0.87853 0.88508 0.89020 0.90409 0.91689 0.92669 0.93175 0.93641 0.96662 0.97734 0.98490 0.98552 0.98899 0.99372 1.02339 1.03193 1.04133 1.06159 1.08709 1.09855 1.12240 1.12681 1.13295 1.13493 1.14419 1.14961 1.15138 1.16077 1.17263 1.17702 1.18818 1.20757 1.22999 1.24519 1.25363 1.26652 1.28651 1.29969 1.30925 1.33727 1.35702 1.39807 1.42405 1.48738 1.49497 1.51971 1.52498 1.53122 1.54392 1.55910 1.57223 1.57605 1.58345 1.58688 1.59488 1.60040 1.60977 1.61281 1.61922 1.61998 1.62324 1.62877 1.63766 1.64238 1.64402 1.64633 1.65175 1.65717 1.66502 1.67081 1.67589 1.68522 1.69133 1.69298 1.69801 1.70592 1.70943 1.71267 1.72480 1.72748 1.74027 1.74530 1.75942 1.76909 1.77302 1.77764 1.79383 1.81293 1.82970 1.85390 1.89353 1.92553 1.93617 1.94295 1.96546 1.97438 1.98664 2.01221 2.02257 2.03573 2.04801 2.05982 2.06598 2.07856 2.09566 2.10969 2.11848 2.12257 2.13204 2.14100 2.15279 2.15738 2.16808 2.17355 2.18959 2.19818 2.20367 2.21462 2.23781 2.26672 2.29400 2.31567 2.32270 2.33369 2.35697 2.36208 2.38572 2.39878 2.40981 2.41341 2.41937 2.43988 2.44532 2.46611 2.47036 2.48179 2.49341 2.51746 2.53269 2.53753 2.56233 2.57106 2.58614 2.60264 2.61532 2.63673 2.64549 2.65676 2.66284 2.68166 2.68603 2.68977 2.70099 2.70942 2.72292 2.72649 2.73235 2.74114 2.74416 2.75400 2.76112 2.76532 2.77286 2.79098 2.79453 2.83082 2.84666 2.86056 2.87088 2.87841 2.88446 2.89837 2.91244 2.92389 2.93600 2.94130 2.94784 2.95137 2.96005 2.97452 2.99258 2.99831 3.01560 3.03430 3.04298 3.06266 3.07438 3.07811 3.10712 3.10787 3.11948 3.11969 3.13334 3.15086 3.15592 3.16898 3.17144 3.17779 3.18989 3.19722 3.20132 3.21420 3.22503 3.24564 3.25350 3.26398 3.27231 3.28311 3.29584 3.30403 3.31383 3.32281 3.33750 3.35692 3.36092 3.37359 3.37919 3.39174 3.39479 3.41363 3.42894 3.44099 3.45760 3.47201 3.47868 3.51979 3.54493 3.55890 3.56217 3.56795 3.58246 3.60768 3.61988 3.62494 3.64771 3.65918 3.66855 3.67623 3.68733 3.69789 3.70568 3.71276 3.72976 3.73465 3.73985 3.74466 3.76470 3.79484 3.79737 3.84746 3.86070 3.90135 3.98149 3.99421 4.01596 4.04897 4.06952 4.09498 4.12889 4.22181 4.32083 4.34308 4.35302 4.36139 4.37593 4.39953 4.41372 4.42210 4.43121 4.44323 4.48029 4.48406 4.51819 4.53224 4.56201 4.62884 4.69065 4.76331 4.87224 4.92204 5.19126 5.19138 5.19160 5.19176 5.27800 5.28943 5.57325 5.57640 5.57891 5.58844 5.65791 5.75278 6.22495 6.29948 6.31408 6.31875 6.32676 6.34587 6.34810 6.35346 6.35665 6.42257 6.45289 6.50583 6.56691 6.61896 6.65448 6.81723 6.82046 6.83360 6.83686 6.91572 7.03665 7.17025 7.17469 7.17884 7.80748 7.89576 7.91723 15.66320 22.40485 22.42240 22.43201 22.48971 22.61172 22.71716 22.87264 22.96304 37.74581 38.35841 38.61177 43.95307 43.97443 43.98673 49.80606 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 H H Rh C O C C H H H H H C O P C C C H H H H H H H H H C O -0.061539 0.117047 0.170036 0.148417 -0.354307 -0.170513 -0.351320 0.136478 0.159306 0.135859 0.131975 0.079542 -0.069758 -0.115706 0.133142 -0.427775 -0.452490 -0.436777 0.161119 0.147110 0.165415 0.161050 0.172683 0.146127 0.167592 0.164221 0.150055 -0.093310 -0.113679 -0.00000 4.17339318e-01 -1.51600217e+00 -4.65116702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0608 -3.8533 -1.1822 4.1678 -88.9171 -102.6316 -113.1198 -7.6858 -3.2889 0.1656 12.6390 -1.0754 -11.5636 -7.6858 -3.2889 0.1656 -12.6012 9.3420 26.4622 0.2937 5.1369 6.4128 24.3380 8.4376 1.1792 4.4706 -2036.9333 -1369.6964 -1250.5802 -23.1899 12.9705 -32.8501 8.8618 -19.3719 19.6892 -580.6521 -568.0631 -417.9664 -0.2341 11.5539 -5.1418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -992.2356621 8.017E-9 7.065E-5 9.4600795,-0.8590439,-8.6010356,5.6272416,-2.5006887,-0.2212498 C01 [X(C8H16O3P1Rh1)] -0.4254325 -1.5066066 0.4877623 0.000004609 0.000028336 0.000063352 -0.000027707 -0.000005096 -0.000028027 -0.000205800 0.000018957 -0.000287312 0.000105185 0.000090272 -0.000005587 -0.000074873 0.000009273 0.000047800 -0.000022666 0.000011252 -0.000050799 -0.000013330 0.000027380 0.000015873 -0.000007292 0.000025745 0.000006889 0.000004702 0.000012339 -0.000009566 0.000002420 0.000019462 0.000006872 0.000005011 0.000012181 -0.000003219 0.000021454 -0.000061688 0.000010021 0.000025832 0.000044061 0.000318114 -0.000123911 0.000105324 -0.000022665 0.000083543 0.000023231 0.000027932 0.000010674 0.000028232 -0.000002908 0.000001481 0.000013546 -0.000003366 0.000013207 -0.000026510 -0.000001676 -0.000003273 -0.000023985 0.000004976 -0.000007956 -0.000017396 0.000013150 0.000001444 -0.000023209 0.000006101 -0.000032886 0.000002788 0.000001739 0.000000053 -0.000058466 -0.000017901 0.000025228 0.000006113 0.000036380 0.000001810 0.000020700 0.000025771 -0.000004364 -0.000030034 0.000006681 0.000007135 -0.000032316 -0.000001836 0.000224527 -0.000139639 0.000029497 -0.000014256 -0.000080854 -0.000186286 277.9630609999999 AuxInfo=1/0/N:7,6,4,5;16,17,18,15;13,14;28,29;3;1/E:;(1,2,3);;;;/CRV:3.3,4.1;;2*1.1,2.1;;/rA:29nHHRhC3O1CCHHHHHC2O1P4CCCHHHHHHHHHC2O1/rB:;s1;s2;s4;s4;s6;s6;s6;s7;s7;s7;s3;s13;s3;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s3;s28;/rC:.6525,1.8776,-1.3933;2.4661,1.9252,1.1692;-.1684,.6992,-.6492;2.4908,.8272,1.3123;1.9493,.3293,2.2672;3.2713,.0723,.2777;3.0835,-1.4317,.3198;4.3218,.3492,.4362;3.006,.4894,-.6978;3.674,-1.9146,-.4597;3.3834,-1.8439,1.2836;2.035,-1.6906,.1584;.4777,-.3625,-2.0786;.8125,-.9389,-3.0013;-1.3748,-.9922,.4685;-1.1198,-1.053,2.2662;-1.0662,-2.7089,-.0493;-3.1816,-.8444,.3116;-3.5024,.1146,.7214;-3.6951,-1.6502,.8403;-3.4579,-.8708,-.7432;-1.3832,-.0877,2.7008;-.066,-1.235,2.4775;-1.7286,-1.8348,2.7256;-.0118,-2.951,.0925;-1.3028,-2.8172,-1.109;-1.6721,-3.4125,.5254;-1.1083,2.1364,.1598;-1.7085,3.0225,.5453;/R:/0/N:16,17,18,13,28,14,29,15,3;7,6,4,5/E:(1,2,3)(4,5)(6,7);/CRV:4.2,5.2,6.1,7.1,8.4,9.4;3.3,4.1 Gaussian 16 GINC-KIMIK2153 DGARAY Auto-generated job for I9t AM64L-G16RevA.03 81 C1[X(C8H16O3PRh)] 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 0 277.9630609999999 AuxInfo=1/0/N:7,6,4,5;16,17,18,15;13,14;28,29;3;1/E:;(1,2,3);;;;/CRV:3.3,4.1;;2*1.1,2.1;;/rA:29nHHRhC3O1CCHHHHHC2O1P4CCCHHHHHHHHHC2O1/rB:;s1;s2;s4;s4;s6;s6;s6;s7;s7;s7;s3;s13;s3;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s3;s28;/rC:.6525,1.8776,-1.3933;2.4661,1.9252,1.1692;-.1684,.6992,-.6492;2.4908,.8272,1.3123;1.9493,.3293,2.2672;3.2713,.0723,.2777;3.0835,-1.4317,.3198;4.3218,.3492,.4362;3.006,.4894,-.6978;3.674,-1.9146,-.4597;3.3834,-1.8439,1.2836;2.035,-1.6906,.1584;.4777,-.3625,-2.0785;.8125,-.9388,-3.0013;-1.3748,-.9922,.4685;-1.1198,-1.053,2.2662;-1.0662,-2.7089,-.0493;-3.1816,-.8444,.3116;-3.5024,.1146,.7214;-3.6951,-1.6502,.8403;-3.4579,-.8708,-.7432;-1.3832,-.0877,2.7008;-.066,-1.235,2.4775;-1.7286,-1.8348,2.7256;-.0118,-2.951,.0925;-1.3028,-2.8172,-1.109;-1.6721,-3.4125,.5254;-1.1083,2.1364,.1598;-1.7085,3.0225,.5453;/R:/0/N:16,17,18,13,28,14,29,15,3;7,6,4,5/E:(1,2,3)(4,5)(6,7);/CRV:4.2,5.2,6.1,7.1,8.4,9.4;3.3,4.1 Auto-generated job for I9t 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 1 1 103 12 16 12 12 1 1 1 1 1 12 16 31 12 12 12 1 1 1 1 1 1 1 1 1 12 16 1.0078250 1.0078250 102.9048000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1 1 1 0 0 0 0 1 1 1 1 1 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1.0000000 1.0000000 229.5000000 3.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 12.9400000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "I9t.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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 12 13 15 15 15 16 16 16 17 17 17 18 18 18 28 3 4 13 15 28 5 6 23 7 8 9 10 11 12 25 14 16 17 18 22 23 24 25 26 27 19 20 21 29 1.6174 1.1075 1.8942 2.3591 1.8983 1.2055 1.4998 2.5598 1.5163 1.0978 1.0936 1.0907 1.0903 1.092 2.4046 1.1383 1.8167 1.8195 1.8196 1.091 1.0901 1.0921 1.0912 1.0912 1.0919 1.0911 1.0921 1.0907 1.1375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 13 13 15 2 2 5 4 4 4 4 7 7 8 6 6 6 10 10 11 7 3 3 3 16 16 17 15 15 15 22 22 23 15 15 15 25 25 26 15 15 15 19 19 20 5 12 3 3 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 25 13 28 15 28 28 5 6 6 23 7 8 9 8 9 9 10 11 12 11 12 12 25 16 17 18 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 19 20 21 20 21 21 16 17 83.5761 84.0144 97.4741 156.1861 95.0316 120.115 114.9302 124.9165 132.1554 114.56 105.7489 107.279 111.3934 111.9009 105.35 110.6225 111.4345 110.4898 108.3879 108.0156 107.7702 161.0152 114.8999 117.0581 114.124 103.0737 103.1478 102.737 109.3075 109.4588 111.2218 107.6921 109.3424 109.7462 109.6462 109.4627 111.3456 108.2871 108.9566 109.0845 109.3236 111.4225 109.4494 109.1763 108.0604 109.3431 130.0281 135.2225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 1 3 3 1 3 3 3 13 28 3 13 28 15 14 29 15 14 29 13 6 18 13 6 18 -1 -1 -1 -2 -2 -2 181.0502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.9426 180.183 179.911 183.611 185.7847 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 13 13 13 28 28 28 2 6 2 2 2 5 5 5 4 4 4 4 8 8 8 9 9 9 6 10 11 7 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 3 16 16 16 17 17 17 15 22 24 15 26 27 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 7 7 7 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 15 15 15 15 15 15 5 5 6 6 6 6 6 6 23 7 7 7 7 7 7 7 7 7 12 12 12 25 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 25 25 25 16 17 18 16 17 18 23 23 7 8 9 7 8 9 16 10 11 12 10 11 12 10 11 12 25 25 25 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 19 20 21 19 20 21 19 20 21 5 5 5 12 12 12 134.0497 12.9089 -107.0921 -66.2614 172.5978 52.5968 114.129 -68.2381 -168.7632 68.1731 -43.8984 13.4948 -109.569 138.3596 -67.2125 179.7283 -59.6192 60.1644 -60.3024 60.3501 -179.8663 57.3375 177.99 -62.2264 -164.4772 74.3975 -42.5106 167.0125 57.3839 -60.3456 178.216 -174.1061 68.1644 -53.274 -67.4468 174.8237 53.3852 59.4327 -59.2215 -179.9134 -67.723 173.6228 52.9308 -174.6947 66.6511 -54.0408 -59.5012 179.735 58.6783 65.8333 -54.9304 -175.9872 172.7484 51.9846 -69.0722 73.4631 -45.2731 -164.2122 -25.9132 93.4656 -148.0049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00048 0.00106 0.00131 0.00157 0.00204 0.00225 0.00296 0.00315 0.00631 0.00794 0.00995 0.01918 0.02260 0.02715 0.02899 0.03088 0.03298 0.03423 0.03662 0.03910 0.04005 0.04030 0.04160 0.04273 0.04505 0.04857 0.05491 0.06007 0.06906 0.07169 0.07398 0.07503 0.07554 0.08029 0.08369 0.08692 0.08948 0.09177 0.09543 0.10009 0.10302 0.10380 0.10576 0.11160 0.11493 0.11764 0.12891 0.13209 0.13515 0.14118 0.14314 0.14667 0.16033 0.17124 0.21664 0.21872 0.22233 0.22995 0.24688 0.27510 0.29743 0.30649 0.30818 0.32241 0.33050 0.34077 0.34115 0.34157 0.34195 0.34263 0.34341 0.34529 0.34663 0.34685 0.34894 0.34902 0.39615 0.85236 1.16665 1.19125 Angle between NR and scaled steps= 49.90 degrees. Angle between quadratic step and forces= 71.52 degrees. 1 2 3 0.01268348 0.00012241 0.00000001 0.00008256 0.00000697 0.00000697 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 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 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 3.05652 2.09295 3.57948 4.45810 3.58720 2.27798 2.83415 4.83732 2.86531 2.07460 2.06661 2.06107 2.06045 2.06351 4.54406 2.15099 3.43308 3.43841 3.43851 2.06163 2.05995 2.06383 2.06198 2.06198 2.06345 2.06184 2.06370 2.06113 2.14958 1.45868 1.46633 1.70124 2.72596 1.65861 2.09640 2.00591 2.18021 2.30655 1.99945 1.84567 1.87237 1.94418 1.95304 1.83871 1.93073 1.94490 1.92841 1.89173 1.88523 1.88094 2.81025 2.00538 2.04305 1.99184 1.79898 1.80027 1.79310 1.90777 1.91042 1.94119 1.87958 1.90839 1.91543 1.91369 1.91048 1.94335 1.88997 1.90165 1.90388 1.90806 1.94469 1.91025 1.90549 1.88601 1.90840 2.26942 2.36008 3.15992 3.21040 3.14479 3.14004 3.20462 3.24256 2.33961 0.22530 -1.86911 -1.15648 3.01240 0.91799 1.99193 -1.19098 -2.94547 1.18984 -0.76617 0.23553 -1.91234 2.41483 -1.17308 3.13685 -1.04055 1.05007 -1.05247 1.05331 -3.13926 1.00073 3.10651 -1.08606 -2.87067 1.29848 -0.74195 2.91492 1.00154 -1.05323 3.11046 -3.03872 1.18969 -0.92981 -1.17717 3.05125 0.93175 1.03730 -1.03361 -3.14008 -1.18199 3.03029 0.92382 -3.04900 1.16328 -0.94319 -1.03849 3.13697 1.02413 1.14901 -0.95872 -3.07156 3.01503 0.90730 -1.20554 1.28217 -0.79016 -2.86604 -0.45227 1.63128 -2.58317 -0.00000 -0.00002 -0.00035 0.00002 -0.00033 0.00008 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00008 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00012 0.00004 -0.00013 0.00001 -0.00010 0.00014 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00004 0.00003 0.00005 0.00028 -0.00003 -0.00018 0.00016 0.00030 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 -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 0.00000 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 -0.00056 -0.00007 -0.00259 0.00129 -0.00232 0.00013 -0.00001 0.00567 0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00183 0.00034 0.00002 -0.00006 -0.00009 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00003 -0.00002 0.00027 0.00198 -0.00337 -0.00032 -0.01686 0.00356 -0.00003 -0.00009 0.00015 -0.00139 0.00063 -0.00038 0.00001 -0.00030 0.00019 -0.00025 -0.00039 0.00001 0.00098 -0.00016 -0.00042 -0.00005 0.00650 -0.00140 -0.00083 0.00224 0.00022 0.00016 -0.00034 -0.00012 0.00005 0.00014 0.00041 -0.00002 -0.00045 -0.00040 0.00012 0.00038 0.00014 -0.00003 -0.00021 0.00029 -0.00017 0.00008 -0.00036 0.00022 -0.00005 -0.00252 0.00521 0.00166 0.00793 0.00012 -0.00464 0.00278 0.00885 -0.00477 -0.00314 -0.00389 -0.02262 -0.02099 -0.02175 0.00454 0.00557 -0.00133 -0.00108 -0.00063 -0.00231 -0.00206 -0.00161 -0.01085 0.00189 0.00143 0.00204 0.00162 0.00117 0.00177 0.00123 0.00078 0.00138 -0.00471 -0.00455 -0.00412 -0.00396 -0.00001 -0.00047 -0.00002 -0.00185 -0.00230 -0.00186 -0.00209 -0.00254 -0.00210 -0.00098 -0.00098 -0.00104 0.00124 0.00124 0.00118 0.00112 0.00111 0.00105 -0.00193 -0.00156 -0.00144 -0.00222 -0.00185 -0.00173 -0.00204 -0.00167 -0.00155 0.00416 0.00404 0.00408 0.00401 0.00400 0.00382 -0.00056 -0.00007 -0.00259 0.00129 -0.00232 0.00013 -0.00001 0.00567 0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00183 0.00034 0.00001 -0.00006 -0.00009 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00003 -0.00002 0.00027 0.00200 -0.00333 -0.00032 -0.01690 0.00358 -0.00003 -0.00009 0.00015 -0.00140 0.00064 -0.00038 0.00001 -0.00030 0.00019 -0.00025 -0.00039 0.00001 0.00099 -0.00015 -0.00042 -0.00005 0.00649 -0.00140 -0.00084 0.00224 0.00022 0.00016 -0.00033 -0.00012 0.00004 0.00015 0.00042 -0.00002 -0.00045 -0.00041 0.00011 0.00038 0.00015 -0.00003 -0.00021 0.00029 -0.00017 0.00008 -0.00036 0.00022 -0.00005 -0.00252 0.00521 0.00168 0.00793 0.00012 -0.00462 0.00278 0.00885 -0.00478 -0.00315 -0.00391 -0.02261 -0.02098 -0.02174 0.00454 0.00557 -0.00133 -0.00108 -0.00063 -0.00231 -0.00206 -0.00161 -0.01085 0.00189 0.00143 0.00204 0.00162 0.00117 0.00177 0.00123 0.00078 0.00138 -0.00470 -0.00455 -0.00412 -0.00396 -0.00001 -0.00047 -0.00002 -0.00185 -0.00230 -0.00186 -0.00209 -0.00254 -0.00210 -0.00098 -0.00098 -0.00104 0.00125 0.00125 0.00119 0.00112 0.00111 0.00105 -0.00193 -0.00156 -0.00144 -0.00222 -0.00185 -0.00173 -0.00204 -0.00167 -0.00155 0.00416 0.00404 0.00407 0.00402 0.00401 0.00382 3.05596 2.09288 3.57689 4.45939 3.58488 2.27811 2.83414 4.84299 2.86536 2.07461 2.06663 2.06107 2.06044 2.06350 4.54589 2.15132 3.43309 3.43834 3.43843 2.06163 2.05997 2.06384 2.06195 2.06199 2.06348 2.06180 2.06373 2.06111 2.14985 1.46068 1.46300 1.70092 2.70906 1.66220 2.09637 2.00582 2.18036 2.30514 2.00008 1.84529 1.87238 1.94388 1.95323 1.83845 1.93033 1.94491 1.92940 1.89157 1.88480 1.88090 2.81674 2.00398 2.04221 1.99408 1.79919 1.80043 1.79276 1.90765 1.91045 1.94133 1.88000 1.90837 1.91498 1.91328 1.91060 1.94373 1.89011 1.90162 1.90368 1.90835 1.94451 1.91033 1.90513 1.88623 1.90835 2.26689 2.36529 3.16160 3.21833 3.14491 3.13542 3.20740 3.25140 2.33483 0.22215 -1.87302 -1.17909 2.99142 0.89625 1.99647 -1.18541 -2.94680 1.18877 -0.76680 0.23322 -1.91440 2.41322 -1.18393 3.13874 -1.03912 1.05210 -1.05085 1.05448 -3.13749 1.00196 3.10729 -1.08467 -2.87537 1.29394 -0.74607 2.91096 1.00153 -1.05370 3.11043 -3.04057 1.18739 -0.93167 -1.17926 3.04870 0.92965 1.03632 -1.03459 -3.14112 -1.18074 3.03153 0.92500 -3.04788 1.16439 -0.94214 -1.04042 3.13540 1.02269 1.14679 -0.96057 -3.07329 3.01298 0.90563 -1.20709 1.28633 -0.78612 -2.86197 -0.44825 1.63529 -2.57935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000063 0.091120 0.012673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.236811e-06 Grimme-D2 -0.0251102273 PCM SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 3.139700 0.000000 1.617442 3.427814 0.000000 3.435508 1.107544 3.306782 0.000000 4.180678 2.004870 3.623062 1.205454 0.000000 3.593025 2.208228 3.617137 1.499767 2.402507 0.000000 4.449255 3.517267 4.006750 2.537465 2.860089 1.516259 0.000000 4.375681 2.542515 4.632690 2.085262 2.996980 1.097830 2.172247 0.000000 2.819538 2.416281 3.181625 2.102285 3.151725 1.093604 2.175321 1.742650 0.000000 4.937796 4.342338 4.650977 3.472314 3.930148 2.157204 1.090671 2.519311 2.506376 0.000000 5.336064 3.880790 4.776855 2.816434 2.783393 2.167071 1.090343 2.531499 3.084257 1.768807 0.000000 4.129295 3.779075 3.349336 2.806855 2.921431 2.156513 1.091962 3.076920 2.535369 1.765963 1.762946 0.000000 2.349143 4.442427 1.894179 4.118924 4.640045 3.680399 3.699332 4.648350 3.004050 3.904567 4.684206 3.031938 0.000000 3.247115 5.322564 3.029486 4.953986 5.536932 4.221364 4.053343 5.078383 3.486709 3.949639 5.078288 3.470292 1.138253 0.000000 3.976406 4.873879 2.359127 4.354906 4.003931 4.770350 4.482367 5.852489 4.769326 5.215671 4.902127 3.494396 3.211842 4.102040 0.000000 5.012115 4.788732 3.531979 4.181131 3.366036 4.949989 4.647495 5.909823 5.309047 5.581531 4.676534 3.847342 4.680356 5.611874 1.816706 0.000000 5.079036 5.952927 3.575110 5.197191 4.867337 5.163013 4.357478 6.214400 5.218482 4.823847 4.724892 3.270745 3.465135 3.921345 1.819527 2.847201 0.000000 5.001591 6.348446 3.519270 5.997662 5.614997 6.517801 6.292527 7.598738 6.409646 6.981370 6.711441 5.286987 4.397216 5.190067 1.819583 2.848707 2.842789 0.000000 4.984238 6.253132 3.651801 6.064267 5.670653 6.788342 6.776821 7.832851 6.671782 7.550680 7.180943 5.851311 4.889609 5.795335 2.411479 3.070256 3.807999 1.091079 0.000000 6.027934 7.131104 4.491800 6.680296 6.149328 7.198265 6.802045 8.272349 7.200556 7.487592 7.095065 5.770680 5.252653 5.965098 2.440294 3.003702 2.970396 1.092063 1.779279 0.000000 4.987116 6.824119 3.646183 6.518840 6.304017 6.871248 6.650848 7.962567 6.605557 7.213443 7.201291 5.626415 4.186933 4.831118 2.412919 3.815303 3.095188 1.090705 1.765776 1.780813 0.000000 4.976713 4.605959 3.649276 4.215848 3.386376 5.249938 5.237072 6.153576 5.581055 6.237161 5.273885 4.551648 5.136230 6.169226 2.408581 1.090970 3.812444 3.084661 2.906845 3.353801 4.096187 0.000000 5.018694 4.255560 3.677992 3.485346 2.559802 4.205438 3.822755 5.092072 4.742642 4.803835 3.700630 3.162293 4.670604 5.556672 2.410003 1.090078 3.091611 3.814565 4.088282 4.002956 4.691568 1.761053 0.000000 6.034580 5.844222 4.499361 5.185249 4.291851 5.884548 5.394988 6.827727 6.287830 6.272201 5.311482 4.558040 5.487722 6.329052 2.435070 1.092132 2.983808 2.986588 3.311087 2.730550 3.994074 1.781077 1.784785 0.000000 5.095507 5.574607 3.728076 4.693129 4.397252 4.466913 3.455487 5.457948 4.644076 3.868357 3.764549 2.404614 3.413672 3.781482 2.415844 3.091110 1.091150 3.812281 4.688006 3.977210 4.111120 4.108867 2.938712 3.335656 0.000000 5.093617 6.471858 3.723343 5.790997 5.645862 5.585248 4.816707 6.637009 5.446846 5.099551 5.350989 3.743866 3.183642 3.403453 2.413362 3.812827 1.091152 3.072371 4.096720 3.299146 2.926814 4.687338 4.110513 3.981279 1.768728 0.000000 6.088486 6.784499 4.532823 5.993621 5.490834 6.053276 5.155668 7.077044 6.213261 5.638708 5.347289 4.103890 4.550195 4.972878 2.439127 2.983654 1.091929 2.986496 3.978458 2.701326 3.355363 3.983703 3.336422 2.707973 1.776799 1.778215 0.000000 2.362029 3.720204 1.898263 3.999486 4.129843 4.843100 5.507070 5.723288 4.513879 6.297985 6.105860 4.952394 3.710844 4.810298 3.155061 3.822269 4.850046 3.634135 3.183527 4.636111 3.921654 3.388046 4.221912 4.768490 5.204674 5.117179 5.589404 0.000000 3.262317 4.361229 3.032520 4.800146 4.857670 5.794259 6.546214 6.597103 5.494307 7.372606 7.081949 6.031257 4.808572 5.884350 4.029213 4.462928 5.797853 4.144579 3.421261 5.086067 4.458524 3.797997 4.955492 5.324176 6.226241 6.082969 6.435052 1.137509 0.000000 C8H16O3PRh 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 0 277.9630609999999 AuxInfo=1/0/N:7,6,4,5;16,17,18,15;13,14;28,29;3;1/E:;(1,2,3);;;;/CRV:3.3,4.1;;2*1.1,2.1;;/rA:29nHHRhC3O1CCHHHHHC2O1P4CCCHHHHHHHHHC2O1/rB:;s1;s2;s4;s4;s6;s6;s6;s7;s7;s7;s3;s13;s3;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s3;s28;/rC:-.6407,1.9011,1.3662;-2.4589,1.9176,-1.1934;.1731,.7074,.639;-2.4891,.8177,-1.3194;-1.9517,.3025,-2.2675;-3.2713,.0827,-.2719;-3.0906,-1.4227,-.291;-4.3207,.3621,-.4327;-3.0021,.5136,.6965;-3.682,-1.8906,.497;-3.3944,-1.8483,-1.2477;-2.0431,-1.6841,-.1274;-.4753,-.329,2.0858;-.8111,-.8893,3.018;1.3694,-1.0068,-.4545;1.1107,-1.0943,-2.2506;1.0536,-2.7139,.0904;3.1772,-.8653,-.3032;3.5017,.0856,-.7283;3.6858,-1.6817,-.8202;3.4553,-.8767,.7514;1.3779,-.1371,-2.7006;.0557,-1.2745,-2.4572;1.7149,-1.886,-2.6989;-.0022,-2.9531,-.0457;1.2917,-2.8068,1.1512;1.655,-3.4291,-.4744;1.1183,2.1274,-.1939;1.722,3.0045,-.5942;/R:/0/N:16,17,18,13,28,14,29,15,3;7,6,4,5/E:(1,2,3)(4,5)(6,7);/CRV:4.2,5.2,6.1,7.1,8.4,9.4;3.3,4.1 0.5364910 0.4128458 0.3977518 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= 567 567 567 567 567 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -992.235662105745 -992.235662106 1 9.190925016790e+02 -4.488181933176e+03 1.486499821428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2952121251 LenY= 2951792349 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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. 9000 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2952790016 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.00D-14 1.11D-09 XBig12= 8.77D+01 3.09D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.00D-14 1.11D-09 XBig12= 9.71D+00 6.06D-01. 87 vectors produced by pass 2 Test12= 3.00D-14 1.11D-09 XBig12= 4.90D-01 1.60D-01. 87 vectors produced by pass 3 Test12= 3.00D-14 1.11D-09 XBig12= 1.03D-02 1.51D-02. 87 vectors produced by pass 4 Test12= 3.00D-14 1.11D-09 XBig12= 1.49D-04 1.51D-03. 87 vectors produced by pass 5 Test12= 3.00D-14 1.11D-09 XBig12= 1.33D-06 1.96D-04. 87 vectors produced by pass 6 Test12= 3.00D-14 1.11D-09 XBig12= 9.83D-09 1.50D-05. 44 vectors produced by pass 7 Test12= 3.00D-14 1.11D-09 XBig12= 7.35D-11 8.80D-07. 8 vectors produced by pass 8 Test12= 3.00D-14 1.11D-09 XBig12= 5.23D-13 1.14D-07. 3 vectors produced by pass 9 Test12= 3.00D-14 1.11D-09 XBig12= 3.84D-15 1.32D-08. 1 vectors produced by pass 10 Test12= 3.00D-14 1.11D-09 XBig12= 6.78D-17 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.90D-15 Solved reduced A of dimension 665 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.876 4.356 205.774 -21.408 -7.290 191.060 177.326 11.592 197.618 -23.724 -16.249 193.395 (Enter /mnt/data/applications/G16/g16/l716.exe) PT86325.900S Wed Oct 5 13:02:11 2022 -77.23867 -19.32364 -19.32323 -19.24198 -10.40283 -10.40247 -10.36697 -10.28482 -10.28480 -10.28363 -10.27882 -10.27107 -6.68282 -4.82976 -4.82964 -4.82649 -3.32477 -2.09314 -2.07621 -2.04334 -1.23825 -1.23774 -1.14737 -0.87956 -0.87899 -0.79956 -0.79624 -0.75906 -0.67207 -0.65098 -0.64270 -0.63935 -0.57831 -0.57326 -0.55433 -0.55251 -0.54905 -0.54778 -0.54318 -0.53590 -0.52722 -0.52364 -0.51844 -0.50121 -0.49304 -0.48936 -0.47700 -0.46802 -0.46048 -0.44500 -0.43333 -0.42727 -0.42580 -0.42283 -0.35162 -0.33624 -0.32598 -0.32153 -0.31202 -0.28449 0.00079 0.04776 0.05596 0.05884 0.06876 0.07634 0.08103 0.09760 0.10229 0.10586 0.12962 0.13488 0.14337 0.14704 0.14972 0.16619 0.16700 0.17405 0.17985 0.18574 0.19176 0.19629 0.20011 0.20448 0.20994 0.21099 0.21484 0.22382 0.22698 0.22933 0.23750 0.24724 0.25258 0.25861 0.26609 0.26746 0.27457 0.27861 0.28614 0.28983 0.29918 0.31338 0.32409 0.33393 0.34072 0.34701 0.35255 0.37210 0.37234 0.37674 0.39158 0.39803 0.41255 0.42242 0.43027 0.44271 0.44823 0.45328 0.45667 0.46231 0.46670 0.47942 0.48867 0.49023 0.49308 0.50114 0.50476 0.50914 0.51311 0.51929 0.52917 0.53363 0.53653 0.54458 0.54555 0.54887 0.55671 0.56251 0.56569 0.57006 0.57814 0.58071 0.59117 0.59600 0.60568 0.60722 0.61443 0.62714 0.63546 0.64295 0.65141 0.66544 0.67518 0.67809 0.68245 0.69542 0.70514 0.70784 0.71385 0.72060 0.72611 0.73854 0.75020 0.75488 0.76185 0.78661 0.80023 0.80782 0.82016 0.82499 0.83770 0.84389 0.85435 0.85835 0.86471 0.87853 0.88508 0.89020 0.90409 0.91689 0.92669 0.93175 0.93641 0.96662 0.97734 0.98490 0.98552 0.98899 0.99372 1.02339 1.03193 1.04133 1.06159 1.08709 1.09855 1.12240 1.12681 1.13295 1.13493 1.14419 1.14961 1.15138 1.16077 1.17263 1.17702 1.18818 1.20757 1.22999 1.24519 1.25363 1.26652 1.28651 1.29969 1.30925 1.33727 1.35702 1.39807 1.42405 1.48738 1.49497 1.51971 1.52498 1.53122 1.54392 1.55910 1.57223 1.57605 1.58345 1.58688 1.59488 1.60040 1.60977 1.61281 1.61922 1.61998 1.62324 1.62877 1.63766 1.64238 1.64402 1.64633 1.65175 1.65717 1.66502 1.67081 1.67589 1.68522 1.69133 1.69298 1.69801 1.70592 1.70943 1.71267 1.72480 1.72748 1.74027 1.74530 1.75942 1.76909 1.77302 1.77764 1.79383 1.81293 1.82970 1.85390 1.89353 1.92553 1.93617 1.94295 1.96546 1.97438 1.98664 2.01221 2.02257 2.03573 2.04801 2.05982 2.06598 2.07856 2.09566 2.10969 2.11848 2.12257 2.13204 2.14100 2.15279 2.15738 2.16808 2.17355 2.18959 2.19818 2.20367 2.21462 2.23781 2.26672 2.29400 2.31567 2.32270 2.33369 2.35697 2.36208 2.38572 2.39878 2.40981 2.41341 2.41937 2.43988 2.44532 2.46611 2.47036 2.48179 2.49341 2.51746 2.53269 2.53753 2.56233 2.57106 2.58614 2.60264 2.61532 2.63673 2.64549 2.65676 2.66284 2.68166 2.68603 2.68977 2.70099 2.70942 2.72292 2.72649 2.73235 2.74114 2.74416 2.75400 2.76112 2.76532 2.77286 2.79098 2.79453 2.83082 2.84666 2.86056 2.87088 2.87841 2.88446 2.89837 2.91244 2.92389 2.93600 2.94130 2.94784 2.95137 2.96005 2.97452 2.99258 2.99831 3.01560 3.03430 3.04298 3.06266 3.07438 3.07811 3.10712 3.10787 3.11948 3.11969 3.13334 3.15086 3.15592 3.16898 3.17144 3.17779 3.18989 3.19722 3.20132 3.21420 3.22503 3.24564 3.25350 3.26398 3.27231 3.28311 3.29584 3.30403 3.31383 3.32281 3.33750 3.35692 3.36092 3.37359 3.37919 3.39174 3.39479 3.41363 3.42894 3.44099 3.45760 3.47201 3.47868 3.51979 3.54493 3.55890 3.56217 3.56795 3.58246 3.60768 3.61988 3.62494 3.64771 3.65918 3.66855 3.67623 3.68733 3.69789 3.70568 3.71276 3.72976 3.73466 3.73985 3.74466 3.76470 3.79484 3.79737 3.84746 3.86070 3.90135 3.98149 3.99421 4.01596 4.04897 4.06952 4.09498 4.12889 4.22181 4.32083 4.34308 4.35302 4.36139 4.37593 4.39953 4.41372 4.42210 4.43121 4.44323 4.48029 4.48406 4.51819 4.53224 4.56201 4.62884 4.69065 4.76331 4.87224 4.92204 5.19126 5.19138 5.19160 5.19176 5.27800 5.28943 5.57325 5.57640 5.57891 5.58844 5.65791 5.75278 6.22495 6.29948 6.31408 6.31875 6.32676 6.34587 6.34810 6.35346 6.35665 6.42257 6.45289 6.50583 6.56691 6.61896 6.65448 6.81723 6.82046 6.83360 6.83686 6.91572 7.03665 7.17025 7.17469 7.17884 7.80748 7.89576 7.91723 15.66320 22.40485 22.42240 22.43201 22.48971 22.61172 22.71716 22.87264 22.96304 37.74581 38.35841 38.61177 43.95307 43.97443 43.98673 49.80606 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 H H Rh C O C C H H H H H C O P C C C H H H H H H H H H C O -0.061539 0.117047 0.170035 0.148417 -0.354308 -0.170513 -0.351320 0.136478 0.159306 0.135859 0.131975 0.079542 -0.069758 -0.115707 0.133143 -0.427774 -0.452490 -0.436777 0.161119 0.147110 0.165415 0.161050 0.172683 0.146127 0.167592 0.164221 0.150056 -0.093310 -0.113678 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 4 5 6 7 13 14 15 16 17 18 28 29 Rh C O C C C O P C C C C O 0.108496 0.265464 -0.354308 0.125271 -0.003944 -0.069758 -0.115707 0.133143 0.052085 0.029378 0.036866 -0.093310 -0.113678 0.00000 4.17342028e-01 -1.51599965e+00 -4.65120770e-01 1.95875606e+02 4.35620447e+00 2.05773650e+02 -2.14083358e+01 -7.29027429e+00 1.91060467e+02 -11.5299 -6.3931 -0.0028 -0.0024 -0.0020 13.9687 25.3718 30.0885 40.9583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2569 27.3705 38.4888 51.3634 59.3124 68.7400 79.4490 84.7471 90.0211 132.2181 150.5828 170.8279 178.2051 195.3407 211.0357 236.7730 239.2280 249.8412 266.7089 271.0711 274.2037 347.0362 349.1474 396.7589 455.7545 471.6816 493.0118 528.1657 584.5410 650.0997 689.1867 695.5729 710.9041 758.5102 760.5946 804.3303 866.8931 872.1130 873.2015 913.3241 972.2669 973.5898 979.7903 1022.3105 1122.7592 1151.3730 1285.3372 1335.3351 1338.1576 1356.2381 1382.3046 1413.9244 1429.1268 1454.0022 1455.6436 1458.6496 1459.1664 1469.0091 1471.3550 1478.7107 1493.6961 1498.5128 1819.3972 1893.5781 2084.3773 2167.6338 2936.9340 3037.8024 3054.1041 3055.5360 3056.3590 3061.1456 3094.3614 3132.3786 3142.2515 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