Gaussian 16 GINC-ZOIDBERG STEFANO Title Card Required ES64L-G16RevC.02 22-May-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM11 Gen FOpt #p opt freq UM11/gen Pseudo=read scrf=(smd,solvent=dmso) Nosym Guess=(mix,always) scf=xqc 406.0377999999999 0 3 AuxInfo=1/1/N:1,22,8,5,2,3,12,25;18,15,16,17;13;14;4/E:(5,6);(3,4);;;/CRV:1.3,2.5,4+1,5.1,6-1,7.2,8.2;2.3,3.1,4-1;;;/rA:25nC3O1OPtNHHN4HHHH2ClClC3O1OCHHHC5HHH2/rB:s1;s1;s3;s4;s5;s5;s4;s8;s8;s5;s8;s4;s4;;s15;s4s15;s15;s18;s18;s18;s1s12;s22;s22;s5s22;/rC:-.4939,10.3362,5.6782;.6232,10.3113,6.353;-.853,11.3813,4.9947;-2.6701,11.2744,4.3447;-2.1505,9.5617,3.4823;-2.9332,9.1675,3.0063;-1.413,9.7389,2.8296;-3.21,10.2352,5.9704;-3.0283,10.7764,6.7905;-4.1889,10.0164,5.9238;-1.8328,8.9204,4.1829;-2.6888,9.3821,6.0124;-3.2512,13.2002,5.4314;-2.0587,12.4522,2.5019;-5.2738,12.1332,3.5997;-4.763,13.4349,3.8794;-4.4989,11.1448,3.625;-6.7752,11.9503,3.2755;-7.1571,12.852,2.8396;-6.9007,11.1427,2.5849;-7.3105,11.7363,4.1769;-1.4442,9.1245,5.6675;-.8708,8.2213,5.6856;-2.0789,9.1614,6.5281;-2.0433,9.1489,4.7812;/R:/0/N:18,15,1,22,13,14,8,5,16,2,17,3,4,12,25/E:(5,6)/CRV:2.3,3.3,4.5,7.4,8.5,9.1,10.1,13.6,14.2,15.2 g16 /opt/Gaussian16/g16/l1.exe "/tmp/Gau-69236.inp" -scrdir="/tmp/" chk=input_3.chk nproc=16 mem=64gb #p opt freq UM11/gen Pseudo=read scrf=(smd,solvent=dmso) Nosym Guess=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=21,74=-64,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=21/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=21,74=-64,82=7,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=21/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 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 12 16 16 195 14 1 1 14 1 1 1 1 35 35 12 16 16 12 1 1 1 12 1 1 1 12.0000000 15.9949146 15.9949146 194.9648000 14.0030740 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 1 1 2 1 1 1 1 3 3 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/Gaussian16/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 1 1 1 3 4 4 4 4 4 5 5 5 8 8 8 11 12 15 15 15 18 18 18 22 22 22 2 3 22 4 5 8 13 14 17 6 7 11 9 10 12 25 24 16 17 18 19 20 21 23 24 25 1.3053 1.2993 1.54 1.9328 1.9868 2.0036 2.2863 2.2709 1.9696 0.9973 1.0006 1.0015 0.9992 1.0041 1.0006 0.6742 0.8286 1.426 1.2563 1.5468 1.0718 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 3 3 3 3 5 5 5 8 8 13 13 14 4 4 4 6 6 7 4 4 4 9 9 10 5 8 16 16 17 4 15 15 15 19 19 20 1 1 1 23 23 24 12 11 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 12 15 15 15 17 18 18 18 18 18 18 22 22 22 22 22 22 24 25 3 22 22 4 5 8 13 14 8 14 17 13 17 14 17 17 6 7 11 7 11 11 9 10 12 10 12 12 25 24 17 18 18 15 19 20 21 20 21 21 23 24 25 24 25 25 22 22 121.5918 121.1108 117.2967 113.0978 87.0057 90.5245 91.8651 89.4899 88.5998 91.399 91.5728 89.0114 90.6972 90.9902 89.6076 89.2884 110.0383 108.8615 109.3485 109.6983 109.2526 109.628 109.6302 109.7575 109.626 109.4727 109.4321 108.9062 107.7415 129.5367 119.5567 119.783 120.6596 121.8912 109.3717 109.7801 109.4303 109.3114 109.42 109.5134 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 86.8567 123.5423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 8 3 5 8 4 4 4 4 4 4 17 13 14 17 13 14 5 3 3 5 3 3 -1 -1 -1 -2 -2 -2 178.5785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8708 180.0144 181.2579 182.4018 179.998 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 2 22 2 2 2 3 3 3 1 1 1 1 3 3 3 8 8 8 14 14 14 17 17 17 3 3 3 5 5 5 13 13 13 17 17 17 5 8 13 14 4 6 7 4 9 10 5 8 16 18 16 16 16 17 17 17 1 23 25 1 23 24 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 11 12 15 15 15 15 15 15 15 15 22 22 22 22 22 22 3 3 22 22 22 22 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 11 11 11 12 12 12 25 24 17 17 18 18 18 18 18 18 24 24 24 25 25 25 4 4 23 24 25 23 24 25 5 8 13 14 6 7 11 6 7 11 6 7 11 6 7 11 9 10 12 9 10 12 9 10 12 9 10 12 15 15 15 15 25 25 25 24 24 24 22 22 4 4 19 20 21 19 20 21 12 12 12 11 11 11 -170.0989 9.6141 -35.6663 84.3337 -155.6663 144.6193 -95.3807 24.6193 -55.7648 32.8055 121.8334 -147.1925 179.324 -60.4278 59.3199 88.7253 -151.0265 -31.2788 -91.2602 28.988 148.7357 -1.9339 118.3143 -121.938 59.3641 179.641 -60.7812 146.356 -93.3671 26.2107 -32.4922 87.7847 -152.6375 -122.0877 -1.8108 117.7671 -164.1319 107.2498 18.2433 -72.7518 16.8486 -103.6366 136.1236 108.5416 -11.7243 -131.3598 -139.4534 -116.1642 11.0046 -168.6958 27.6576 147.5898 -92.1939 -152.6426 -32.7105 87.5058 106.4925 -133.5075 -13.5075 82.3959 -37.6041 -157.6042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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. Berny optimization. local minimum Step number 65 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00030 0.00080 0.00106 0.00132 0.00414 0.00548 0.00805 0.01171 0.01809 0.02422 0.03047 0.03762 0.03972 0.04207 0.04586 0.04721 0.05193 0.05554 0.05664 0.06246 0.06755 0.06855 0.07210 0.07378 0.07756 0.08413 0.09157 0.09355 0.10466 0.10701 0.10955 0.11911 0.12311 0.12659 0.13160 0.13731 0.15413 0.15869 0.16058 0.16407 0.16880 0.18685 0.20449 0.21668 0.22755 0.23658 0.25294 0.25724 0.26413 0.28264 0.32271 0.35002 0.36096 0.37065 0.37229 0.37422 0.37760 0.45357 0.47003 0.47257 0.47849 0.48143 0.48318 0.55555 0.64115 0.74220 0.85456 2.17224 -6.18514208e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D62 2.32558 2.47558 2.86748 3.83909 4.33173 3.90865 5.22230 4.45466 3.89885 1.93182 1.93210 1.93323 1.93791 1.93830 1.93854 4.36470 4.96432 2.37496 2.41737 2.85368 2.06854 2.07755 2.07316 2.07123 2.08045 2.06771 2.09643 2.09035 2.09595 2.28896 1.75632 1.62920 1.60033 1.54898 1.66615 1.51849 1.44308 1.48593 1.53365 1.60385 1.48286 1.56838 1.84645 1.94774 1.98961 1.88822 1.88922 1.89875 1.95968 1.91799 1.96395 1.86873 1.87873 1.87008 1.49408 1.61832 2.20611 2.05335 2.02367 2.17472 1.93505 1.88424 1.91107 1.91066 1.93003 1.89171 1.89981 1.89510 1.98369 1.87806 1.90897 1.89539 1.62872 2.94797 3.19940 3.35665 3.17818 3.16937 3.11668 3.19248 3.12771 -0.04631 -0.51769 1.52205 -2.64980 2.65622 -1.58722 0.52411 -0.81637 0.86265 2.35014 -2.32983 -2.41471 -0.36498 1.79469 2.21998 -2.01347 0.14620 -0.87598 1.17376 -2.94976 0.69910 2.74883 -1.37468 0.44630 2.52418 -1.67667 2.20950 -1.99580 0.08652 -1.14921 0.92868 3.01100 -2.63487 -0.55698 1.52535 -2.74924 1.86215 0.37332 -1.23087 -1.13983 3.09408 1.04607 1.55922 -0.60915 -2.61394 0.68983 -1.59839 -0.21740 2.91161 -0.26262 1.83018 -2.39687 2.89041 -1.29999 0.75616 1.72946 -2.50008 -0.43544 -0.44229 -2.56933 1.66888 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 -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 0.00001 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 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00005 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00062 0.00050 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00007 0.00007 0.00006 -0.00004 -0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00005 -0.00003 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00026 -0.00016 0.00002 -0.00004 0.00002 -0.00003 0.00000 -0.00007 0.00005 -0.00005 0.00004 0.00002 -0.00001 0.00003 -0.00008 0.00002 0.00002 0.00002 0.00008 -0.00006 -0.00003 -0.00001 0.00004 0.00004 0.00005 0.00000 0.00012 0.00013 0.00003 0.00006 0.00006 0.00001 0.00005 0.00005 -0.00013 -0.00013 -0.00018 -0.00013 0.00029 0.00028 0.00031 0.00022 0.00022 0.00024 0.00026 0.00025 0.00028 0.00025 0.00024 0.00027 -0.00009 -0.00006 -0.00009 -0.00015 -0.00013 -0.00016 -0.00014 -0.00012 -0.00014 -0.00011 -0.00009 -0.00011 0.00009 0.00010 0.00015 0.00010 -0.00022 -0.00022 -0.00020 0.00003 0.00000 -0.00001 0.00106 -0.00004 -0.00011 -0.00017 -0.00067 -0.00077 -0.00076 -0.00062 -0.00072 -0.00071 -0.00006 -0.00004 -0.00000 -0.00102 -0.00097 -0.00102 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00028 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00004 -0.00005 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00006 0.00002 0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00005 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00011 -0.00002 -0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00008 -0.00007 0.00007 0.00008 0.00006 0.00007 0.00008 0.00006 0.00002 0.00004 0.00003 0.00003 0.00003 0.00005 0.00003 0.00004 0.00006 0.00003 0.00003 0.00005 0.00003 0.00003 0.00005 0.00003 -0.00006 -0.00008 -0.00007 -0.00012 -0.00013 -0.00012 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 0.00002 0.00000 0.00002 0.00002 -0.00006 -0.00005 -0.00011 0.00002 0.00002 0.00002 -0.00015 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00003 -0.00003 -0.00004 0.00018 0.00017 0.00018 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00062 0.00079 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00011 -0.00013 0.00007 0.00009 -0.00004 0.00001 0.00000 0.00008 -0.00007 -0.00003 0.00005 -0.00004 -0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00021 -0.00025 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00007 0.00005 -0.00005 0.00004 0.00002 -0.00000 0.00003 -0.00006 0.00002 0.00002 0.00000 0.00009 -0.00016 -0.00005 -0.00004 0.00003 0.00004 0.00005 0.00001 0.00005 0.00006 0.00010 0.00014 0.00013 0.00009 0.00013 0.00011 -0.00010 -0.00009 -0.00015 -0.00010 0.00032 0.00033 0.00034 0.00026 0.00027 0.00028 0.00029 0.00030 0.00030 0.00028 0.00029 0.00030 -0.00015 -0.00014 -0.00016 -0.00027 -0.00026 -0.00028 -0.00023 -0.00022 -0.00024 -0.00019 -0.00018 -0.00020 0.00011 0.00010 0.00016 0.00011 -0.00028 -0.00027 -0.00031 0.00005 0.00002 0.00002 0.00091 -0.00006 -0.00013 -0.00019 -0.00076 -0.00086 -0.00085 -0.00070 -0.00080 -0.00079 -0.00009 -0.00007 -0.00004 -0.00084 -0.00080 -0.00084 2.32557 2.47556 2.86749 3.83911 4.33174 3.90866 5.22232 4.45465 3.89890 1.93182 1.93210 1.93323 1.93791 1.93830 1.93854 4.36531 4.96511 2.37497 2.41736 2.85366 2.06854 2.07756 2.07315 2.07123 2.08044 2.06771 2.09643 2.09035 2.09595 2.28907 1.75620 1.62927 1.60041 1.54894 1.66616 1.51849 1.44316 1.48586 1.53363 1.60390 1.48282 1.56838 1.84647 1.94773 1.98956 1.88823 1.88922 1.89879 1.95971 1.91798 1.96393 1.86874 1.87873 1.87008 1.49387 1.61808 2.20613 2.05330 2.02369 2.17469 1.93505 1.88417 1.91113 1.91061 1.93007 1.89173 1.89981 1.89513 1.98363 1.87808 1.90898 1.89539 1.62882 2.94781 3.19936 3.35661 3.17821 3.16941 3.11673 3.19249 3.12776 -0.04625 -0.51759 1.52220 -2.64967 2.65631 -1.58709 0.52422 -0.81647 0.86256 2.34999 -2.32993 -2.41439 -0.36465 1.79503 2.22024 -2.01320 0.14648 -0.87569 1.17405 -2.94946 0.69938 2.74912 -1.37439 0.44615 2.52405 -1.67683 2.20923 -1.99606 0.08625 -1.14944 0.92846 3.01077 -2.63506 -0.55716 1.52515 -2.74913 1.86225 0.37348 -1.23076 -1.14011 3.09380 1.04576 1.55927 -0.60912 -2.61392 0.69074 -1.59845 -0.21753 2.91142 -0.26337 1.82932 -2.39771 2.88971 -1.30079 0.75537 1.72937 -2.50014 -0.43548 -0.44313 -2.57013 1.66804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001779 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.016600e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 3 4 4 4 4 4 5 5 5 8 8 8 11 12 15 15 15 18 18 18 22 22 22 2 3 22 4 5 8 13 14 17 6 7 11 9 10 12 25 24 16 17 18 19 20 21 23 24 25 1.2306 1.31 1.5174 2.0316 2.2923 2.0684 2.7635 2.3573 2.0632 1.0223 1.0224 1.023 1.0255 1.0257 1.0258 2.3097 2.627 1.2568 1.2792 1.5101 1.0946 1.0994 1.0971 1.096 1.1009 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 3 5 5 5 8 8 13 13 14 4 4 4 6 6 7 4 4 4 9 9 10 5 8 16 16 17 4 15 15 15 19 19 20 1 1 1 23 23 24 12 11 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 12 15 15 15 17 18 18 18 18 18 18 22 22 22 22 22 22 24 25 3 22 22 4 5 8 13 14 8 14 17 13 17 14 17 17 6 7 11 7 11 11 9 10 12 10 12 12 25 24 17 18 18 15 19 20 21 20 21 21 23 24 25 24 25 25 22 22 120.1167 119.7685 120.0889 131.1478 100.6299 93.3465 91.6921 88.7498 95.4632 87.003 82.6824 85.1377 87.8719 91.8936 84.9618 89.8614 105.7938 111.5974 113.996 108.1872 108.2445 108.7904 112.2812 109.893 112.5258 107.0705 107.6434 107.1474 85.6047 92.7231 126.4005 117.6482 115.9476 124.6022 110.8702 107.9588 109.4965 109.4725 110.5823 108.3869 108.8513 108.5812 113.6569 107.6049 109.3757 108.5977 93.3189 168.9065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 8 3 5 4 4 4 4 4 17 13 14 17 13 5 3 3 5 3 -1 -1 -1 -2 -2 183.3124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 192.322 182.0963 181.5917 178.5728 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 2 22 2 2 2 3 3 3 1 1 1 1 3 3 3 8 8 8 14 14 14 17 17 17 3 3 3 5 5 5 13 13 13 17 17 17 5 8 13 14 4 6 7 4 9 10 5 8 16 18 16 16 16 17 17 17 1 23 25 1 23 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 11 12 15 15 15 15 15 15 15 15 22 22 22 22 22 3 3 22 22 22 22 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 11 11 11 12 12 12 25 24 17 17 18 18 18 18 18 18 24 24 24 25 25 4 4 23 24 25 23 24 25 5 8 13 14 6 7 11 6 7 11 6 7 11 6 7 11 9 10 12 9 10 12 9 10 12 9 10 12 15 15 15 15 25 25 25 24 24 24 22 22 4 4 19 20 21 19 20 21 12 12 12 11 11 179.2046 -2.6536 -29.6615 87.2072 -151.8223 152.1902 -90.9411 30.0293 -46.7743 49.4263 134.6529 -133.4892 -138.3528 -20.9117 102.8281 127.1957 -115.3633 8.3766 -50.1898 67.2512 -169.0089 40.0555 157.4965 -78.7636 25.5711 144.6251 -96.0663 126.5948 -114.3511 4.9575 -65.8449 53.2092 172.5178 -150.9668 -31.9127 87.3959 -157.5198 106.6934 21.3896 -70.5236 -65.3074 177.2775 59.9354 89.337 -34.9015 -149.7677 39.5244 -91.5808 -12.4561 166.8231 -15.0468 104.8614 -137.3304 165.6081 -74.4837 43.3246 99.091 -143.2439 -24.9488 -25.3413 -147.2115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 18 22 6 7 9 10 11 12 19 20 21 23 24 25 5 8 2 3 16 17 13 14 6-31+G(d) 4 MWB60 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 78 18 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 13.4286510 6.7143260 579.22386100 29.66949100 0.00000000 0.00000000 P - H 2 2 10.3659440 5.1829720 280.86077400 26.74538200 0.00000000 0.00000000 D - H 2 2 7.6004790 3.8002400 120.39644400 15.81092100 0.00000000 0.00000000 F - H 2 3.3095690 24.31437600 0.00000000 G - H 2 5.2772890 -24.21867500 0.00000000 5 7 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 7 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 17 No pseudopotential on this center. 14 17 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 5042 DFT=T Ex+Corr=M11 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= 4 25 25 25 1.00e+00 60 F PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.185371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.0377999999999 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2.53280 2.54233 2.57583 2.59934 2.62979 2.63859 2.66483 2.69072 2.71441 2.72678 2.82030 2.93927 2.98622 3.04241 3.07238 3.11270 3.14757 3.23981 46.39601 46.44147 46.59648 115.33983 -102.09939 -102.06009 -19.53025 -19.50068 -19.49644 -19.45127 -14.63458 -14.63223 -10.61337 -10.58465 -10.44121 -10.42608 -9.61424 -9.57668 -7.40276 -7.40103 -7.40019 -7.36796 -7.36313 -7.36302 -4.14626 -2.38573 -2.38320 -2.34747 -1.24201 -1.21448 -1.14429 -1.09353 -1.09117 -1.08930 -0.94065 -0.91137 -0.88977 -0.88383 -0.79306 -0.74817 -0.73071 -0.68127 -0.66538 -0.65547 -0.63122 -0.60783 -0.60238 -0.59979 -0.57969 -0.57231 -0.56084 -0.55593 -0.52701 -0.52168 -0.49610 -0.49129 -0.48236 -0.45102 -0.44387 -0.43973 -0.43507 -0.42599 -0.41815 -0.41488 -0.40048 -0.38414 -0.37740 -0.37401 -0.36235 -0.35808 -0.05603 -0.01752 0.00139 0.00767 0.01377 0.02932 0.03794 0.04873 0.05274 0.05816 0.06313 0.07148 0.07169 0.07623 0.08031 0.08408 0.08647 0.09075 0.09575 0.10247 0.10932 0.11704 0.12529 0.13152 0.13669 0.13903 0.15282 0.15916 0.16530 0.17478 0.17705 0.18005 0.18575 0.19050 0.19861 0.20915 0.22801 0.23302 0.23805 0.24333 0.24702 0.25886 0.26172 0.26614 0.27270 0.28373 0.28795 0.29320 0.30354 0.30706 0.31447 0.32066 0.32651 0.32930 0.33599 0.35275 0.35347 0.35604 0.36012 0.37086 0.37741 0.37919 0.38035 0.39225 0.39675 0.39853 0.41259 0.41603 0.41891 0.42473 0.43672 0.44147 0.44592 0.44949 0.47020 0.47653 0.48314 0.50120 0.50478 0.51155 0.52591 0.53524 0.56411 0.57042 0.58503 0.68887 0.70065 0.71781 0.72578 0.74205 0.74993 0.75655 0.76713 0.77980 0.78222 0.79474 0.80576 0.83144 0.83883 0.87095 0.88325 0.88444 0.90697 0.92084 0.93957 0.95708 0.96600 0.97420 0.99282 1.00510 1.01836 1.03008 1.03758 1.05476 1.07218 1.08015 1.08881 1.09710 1.11011 1.11351 1.12195 1.12692 1.13536 1.14504 1.16115 1.17561 1.18271 1.19529 1.21874 1.24883 1.25808 1.27079 1.27867 1.30134 1.30928 1.32334 1.33850 1.34871 1.36114 1.37023 1.38489 1.40296 1.40534 1.40824 1.43126 1.44024 1.45926 1.47047 1.49569 1.50531 1.51986 1.53317 1.55578 1.57443 1.59946 1.61729 1.62861 1.63834 1.66658 1.68410 1.75974 1.78524 1.79268 1.80794 1.83777 1.85808 1.87005 1.89152 1.92430 1.92893 1.94328 1.95340 1.97029 1.99681 2.00741 2.02676 2.04086 2.07236 2.08126 2.10942 2.12432 2.12755 2.13935 2.18414 2.22952 2.25054 2.33039 2.34025 2.36018 2.36721 2.37843 2.41840 2.43404 2.44945 2.50269 2.51124 2.53066 2.54347 2.57134 2.59415 2.63123 2.64039 2.66296 2.69179 2.71389 2.72595 2.82027 2.94627 2.99127 3.04384 3.08004 3.11455 3.14803 3.24131 46.39274 46.43816 46.59321 115.33310 -11.4822 -14.6349 1.2284 18.6421 -57.4368 -439.0489 -102.5073 -86.7011 -64.7728 -48.1861 142.2275 -239.3845 97.1570 -86.7011 -64.7728 -48.1861 558.7111 -9397.1260 -1419.2048 -175.3814 -777.2352 -262.7602 -77.0506 -1458.2912 -1720.8345 -524.6875 -4733.3988 -174019.6542 -13705.9132 7071.3460 2421.0197 11379.2028 -38468.6119 1414.1116 -17451.2113 -11747.0356 -2443.7662 -22320.7020 -3551.0184 -2297.1354 357.0433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.0377999999999 AuxInfo=1/1/N:22,1,2,3;18,15,16,17;14;13;5;8;4/E:2*(3,4);;;;;/CRV:2*2.3,3.1,4-1;;;;;/rA:25nC3O1OPtN4HHN4HHHHCl0ClC3O1OCHHHCHHH/rB:s1;s1;s3;s4;s5;s5;s4;s8;s8;s5;s8;;s4;;s15;s4s15;s15;s18;s18;s18;s1;s22;s22;s22;/rC:-.1088,10.3988,5.7238;1.0343,10.6852,6.0784;-.8788,11.3125,5.1866;-2.7783,11.2092,4.4735;-2.6508,9.3041,3.2052;-3.1669,9.5065,2.3463;-1.6848,9.084,2.9527;-3.4935,10.2682,6.1709;-2.9262,10.4768,6.9994;-4.4475,10.5874,6.3712;-3.0716,8.4822,3.6456;-3.5311,9.2482,6.0686;-3.477,13.5515,5.763;-2.0678,12.3841,2.5574;-5.4512,12.2797,3.6987;-5.2189,13.3907,4.2384;-4.7158,11.2351,3.7649;-6.7098,12.1506,2.8743;-7.3937,12.9817,3.0739;-6.4224,12.1592,1.8132;-7.1944,11.1911,3.0938;-.638,8.9947,5.9493;.2013,8.2905,5.9174;-1.0778,8.9432,6.9572;-1.3961,8.6891,5.2218;/R:/0/N:18,22,15,1,14,5,8,16,2,17,3,4;13/E:(1,2)(3,4)(6,7)(8,9)(10,11);/CRV:3.3,4.3,6.4,7.4,8.1,9.1,12.5; 0.000000 1.230641 0.000000 1.310020 2.201926 0.000000 3.057086 4.169609 2.031558 0.000000 3.742066 4.872606 3.331620 2.292251 0.000000 4.642739 5.741725 4.069918 2.752280 1.022274 0.000000 3.448368 4.441524 3.256716 2.832858 1.022424 1.656156 0.000000 3.416572 4.547874 2.982609 2.068367 3.230380 3.913362 3.876999 0.000000 3.093667 4.071483 2.859415 2.634053 3.980810 4.759213 4.456097 1.025497 0.000000 4.390751 5.490455 3.829425 2.602686 3.859850 4.359749 4.645312 1.025703 1.649621 0.000000 4.095180 5.256460 3.897956 2.865013 1.023021 1.657240 1.663053 3.121778 3.904824 3.708625 0.000000 3.626884 4.786154 3.474678 2.637458 2.996117 3.748887 3.625530 1.025830 1.655797 1.650707 2.582384 0.000000 4.613598 5.354093 3.477908 2.763524 5.026444 5.303867 5.573845 3.308508 3.359417 3.177645 5.508675 4.314408 0.000000 4.219597 4.990636 3.078169 2.357304 3.200979 3.087575 3.345658 4.423510 4.909806 4.841103 4.173387 4.929840 3.691134 0.000000 6.014914 7.089857 4.904690 2.981722 4.115853 3.838914 4.995458 3.740402 4.529975 3.318671 4.481813 4.300370 3.126630 3.572195 0.000000 6.104978 7.057441 4.904567 3.281917 4.935934 4.783029 5.717566 4.057320 4.622860 3.605923 5.390388 4.833098 2.320450 3.710582 1.256776 0.000000 5.075483 6.222350 4.092646 2.063183 2.882083 2.720154 3.804441 2.866693 3.773547 2.698939 3.208782 3.264694 3.300357 3.128910 1.279218 2.263620 0.000000 7.400041 8.507856 6.328475 4.347457 4.968677 4.452165 5.887324 4.975486 5.842373 4.448541 5.223845 5.360153 4.556049 4.658654 1.510101 2.370920 2.367968 0.000000 8.170769 9.237442 7.049335 5.138310 6.003073 5.520081 6.913573 5.671462 6.453057 5.028350 6.265175 6.150300 4.784961 5.384116 2.157861 2.500567 3.270920 1.094622 0.000000 7.632329 8.715847 6.544334 4.610785 4.930989 4.233100 5.761947 5.580691 6.476915 5.210180 5.301523 5.911160 5.119983 4.423432 2.124346 2.974276 2.752372 1.099391 1.791420 0.000000 7.599309 8.767804 6.654418 4.626652 4.921155 4.429112 5.900464 4.900727 5.829355 4.318694 4.963891 5.103345 5.149227 5.290824 2.142383 3.170297 2.568225 1.097070 1.801695 1.781324 0.000000 1.517407 2.381449 2.451907 3.415057 3.417121 4.431514 3.175425 3.134453 2.921485 4.150516 3.389980 2.906553 5.372037 5.003750 6.246833 6.575476 5.139953 7.502088 8.354773 7.783327 7.480902 0.000000 2.139768 2.540564 3.291347 4.413778 4.064200 5.057290 3.602334 4.198468 3.966302 5.205071 3.988729 3.856217 6.421156 5.761625 7.265458 7.629544 6.122230 8.480785 9.368870 8.699696 8.431045 1.096045 0.000000 2.139906 2.875420 2.964486 3.767647 4.084368 5.093323 4.052752 2.865230 2.402126 3.794949 3.892913 2.627004 5.330902 5.672634 6.393496 6.657438 5.355256 7.660070 8.442706 8.085070 7.575738 1.100925 1.772925 0.000000 2.198226 3.259601 2.674166 2.970106 2.453387 3.474527 2.321269 2.791766 2.949090 3.773068 2.309698 2.363866 5.316592 4.604753 5.626420 6.138968 4.430066 6.762284 7.681861 6.994601 6.664027 1.094184 1.787260 1.782590 0.000000 0.7425985 0.3326863 0.3141996 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 25 MxSgA2= 25. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 25 MxSgA2= 25. 1 2.0067 1 2 3 C O O 13 17 17 -0.00155 0.00307 0.05354 -0.86984 -0.93040 -16.22910 -0.31038 -0.33199 -5.79095 -0.29015 -0.31035 -5.41344 -0.3363 0.4088 0.8484 0.6243 0.7713 -0.1242 0.7051 -0.4879 0.5146 -0.0076 -0.0039 0.0115 -1.018 -0.521 1.539 -0.363 -0.186 0.549 -0.34 -0.174 0.513 1 C 13 -0.4442 0.6894 0.5721 0.7914 0.6013 -0.1101 0.4199 -0.4039 0.8127 -0.0128 -0.0047 0.0176 0.93 0.343 -1.273 0.332 0.123 -0.454 0.31 0.115 -0.425 2 O 17 -0.2485 -0.667 0.7024 -0.4167 0.7282 0.5441 0.8744 0.1574 0.4589 -0.0807 -0.0627 0.1434 5.84 4.536 -10.376 2.084 1.619 -3.703 1.948 1.513 -3.461 3 O 17 -0.1587 -18.474 -6.592 -6.162 -0.3727 -0.5255 0.7648 0.2581 30.049 10.722 10.023 -0.2399 0.8507 0.4676 -0.313 -0.4953 0.8104 0.9096 0.0892 0.4059 -0.2733 0.8641 0.4226 -0.1693 -0.1689 0.3382 -6.531 -6.512 13.043 -2.33 -2.324 4.654 -2.178 -2.172 4.351 5 N 14 -0.3013 -0.4699 0.8297 0.8465 -0.5323 0.006 0.4388 0.7042 0.5582 -0.0239 -0.0047 0.0286 -12.767 -2.504 15.271 -4.556 -0.893 5.449 -4.259 -0.835 5.094 6 H 1 0.6885 -0.1139 0.7162 0.2827 0.9516 -0.1205 -0.6678 0.2854 0.6874 -0.0234 -0.0059 0.0292 -12.472 -3.133 15.605 -4.45 -1.118 5.568 -4.16 -1.045 5.205 7 H 1 0.9519 0.0456 0.3029 -0.2162 0.8006 0.5589 -0.217 -0.5975 0.772 -0.0457 -0.0384 0.0841 -1.761 -1.481 3.242 -0.628 -0.528 1.157 -0.587 -0.494 1.081 8 N 14 0.9982 -0.0523 0.0294 0.0314 0.8732 0.4864 -0.0511 -0.4846 0.8732 -0.0136 -0.0019 0.0154 -7.239 -1.003 8.242 -2.583 -0.358 2.941 -2.415 -0.335 2.749 9 H 1 0.0723 0.578 0.8128 0.7994 -0.521 0.2994 0.5965 0.6281 -0.4997 -0.0089 -0.0064 0.0153 -4.739 -3.425 8.164 -1.691 -1.222 2.913 -1.581 -1.142 2.723 10 H 1 0.9331 0.3406 -0.1152 -1.0E-4 0.3207 0.9472 -0.3595 0.8838 -0.2993 -0.0245 -0.0033 0.0279 -13.075 -1.787 14.862 -4.666 -0.638 5.303 -4.361 -0.596 4.957 11 H 1 0.8376 0.3641 0.4073 -0.5409 0.4476 0.7121 -0.0769 0.8167 -0.5719 -0.0112 -0.0039 0.0151 -5.967 -2.08 8.047 -2.129 -0.742 2.872 -1.991 -0.694 2.684 12 H 1 0.6413 0.537 -0.548 -0.2749 0.8276 0.4894 0.7163 -0.1632 0.6784 -2.234 -0.8641 3.0981 -116.921 -45.227 162.149 -41.72 -16.138 57.859 -39.001 -15.086 54.087 13 Cl 35 0.447 0.6503 0.6143 0.8619 -0.4968 -0.1012 -0.2394 -0.5747 0.7826 -0.0934 -0.0906 0.1839 -4.886 -4.74 9.626 -1.743 -1.691 3.435 -1.63 -1.581 3.211 14 Cl 35 0.1632 -0.0396 0.9858 0.8272 -0.5391 -0.1586 0.5378 0.8413 -0.0552 -0.039 3.0E-4 0.0387 -5.238 0.039 5.199 -1.869 0.014 1.855 -1.747 0.013 1.734 15 C 13 -0.208 0.8163 0.5388 0.6227 0.5353 -0.5707 0.7543 -0.2169 0.6197 -0.881 -0.8311 1.712 63.747 60.135 -123.883 22.747 21.458 -44.204 21.264 20.059 -41.323 16 O 17 0.0067 0.9388 -0.3445 0.2731 0.3297 0.9037 0.962 -0.1001 -0.2542 -0.0763 -0.0168 0.0931 5.521 1.216 -6.737 1.97 0.434 -2.404 1.842 0.405 -2.247 17 O 17 -0.1521 0.0958 0.9837 -0.3947 0.9066 -0.1494 0.9061 0.411 0.1001 -0.0194 -0.016 0.0354 -2.605 -2.145 4.75 -0.929 -0.766 1.695 -0.869 -0.716 1.584 18 C 13 -0.4053 0.1452 0.9026 0.0905 0.9888 -0.1184 0.9097 -0.0338 0.4139 -0.0068 -0.0039 0.0108 -3.653 -2.084 5.737 -1.304 -0.744 2.047 -1.219 -0.695 1.914 19 H 1 -0.0865 -0.6292 0.7724 0.7084 -0.5839 -0.3964 0.7005 0.513 0.4962 -0.0045 -0.0023 0.0068 -2.417 -1.206 3.623 -0.863 -0.43 1.293 -0.806 -0.402 1.209 20 H 1 -0.3494 0.9368 0.0191 0.0789 0.0091 0.9968 0.9336 0.3498 -0.0771 -0.0047 -0.0024 0.007 -2.486 -1.267 3.753 -0.887 -0.452 1.339 -0.829 -0.423 1.252 21 H 1 0.1898 0.5867 0.7872 0.8237 0.3412 -0.4529 -0.5344 0.7344 -0.4185 -0.0061 -0.0041 0.0102 -0.82 -0.552 1.372 -0.293 -0.197 0.489 -0.274 -0.184 0.458 22 C 13 0.8576 0.3241 -0.3994 0.1768 0.5434 0.8206 -0.483 0.7744 -0.4087 -0.0036 -0.0024 0.006 -1.907 -1.283 3.19 -0.68 -0.458 1.138 -0.636 -0.428 1.064 23 H 1 0.8345 0.4915 0.249 -0.4942 0.468 0.7327 -0.2436 0.7345 -0.6334 -0.0057 -0.0032 0.0089 -3.058 -1.712 4.77 -1.091 -0.611 1.702 -1.02 -0.571 1.591 24 H 1 -4.51746119e+00 -5.75779349e+00 4.83283037e-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 6 8 8 78 7 1 1 7 1 1 1 1 17 17 6 8 8 6 1 1 1 6 1 1 1 0.079636550 0.001366577 0.048418673 -0.079852318 -0.003152572 -0.047442795 0.049789453 -0.010777437 0.027554679 -0.018422165 0.046680557 -0.007129262 -0.010309624 -0.028236695 -0.155465633 -0.016705683 -0.013679564 -0.019457815 0.016447682 -0.000789091 -0.019171785 -0.135359914 0.084065639 0.003142786 -0.001907767 0.011412329 0.023966489 -0.024632289 0.005031879 0.004336377 0.069879350 -0.096342675 -0.207964540 -0.106280250 0.019291677 -0.034258420 -0.010600532 0.065357614 0.044464929 0.013344775 0.016991298 -0.031779595 0.023369441 0.080076161 0.013174300 -0.062449056 -0.088247340 -0.026760236 -0.056746643 -0.000200252 -0.010331355 0.042476482 0.013102783 -0.000343662 -0.005952268 0.015311303 -0.005278882 0.000294830 -0.015526505 -0.010761041 -0.007113684 -0.003552257 0.019071490 0.148157181 -0.059084717 0.063785289 0.016721538 -0.016563541 0.002098842 0.118611785 -0.064086376 0.080926485 -0.042396876 0.041551205 0.245204685 0.245204685 0.063142208 (Enter /opt/Gaussian16/g16/l716.exe) 2.0077 2.0097 2.0099 2.0077 2.0063 2.0083 2.0083 2.0074 2.0078 2.0076 2.0076 2.0077 2.0074 2.0072 2.0071 2.0071 2.0072 2.0072 2.0145 2.0073 2.0073 2.0073 2.0071 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 2.0073 open 1 1 1 -1607.35466725907 -1608.07312695174 -0.718459692667 -1608.97597606847 -0.902849116735 -1608.63982411429 0.336151954182 -1609.36871949237 -0.728895378082 -1609.39587616699 -0.027156674616 -1609.41006779284 -0.014191625854 -1609.41990728579 -0.009839492953 -1609.42182778947 -0.001920503680 -1609.42216595776 -0.000338168285 -1609.42233673487 -0.000170777110 -1609.42242191406 -0.000085179193 -1609.42244408142 -0.000022167359 -1609.42245773544 -0.000013654014 -1609.42246036309 -0.000002627658 -1609.42246123886 -0.000000875762 -1609.42246163254 -0.000000393681 -1609.42246184592 -0.000000213386 -1609.42246188623 -0.000000040307 -1609.42246189580 -0.000000009566 -1609.42246189814 -0.000000002346 -1609.42246189915 -0.000000001009 -1609.42246189949 -0.000000000334 -1609.42246189955 -0.000000000062 -1609.42246189955 -0.000000000005 -1609.42246189954 0.000000000011 -1609.42246189957 -0.000000000033 -1609.42246190 27 2.0073 1.523530105277e+03 -6.465253951022e+03 1.984743757419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589747895 LenY= 8589658053 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.0073 (Enter /opt/Gaussian16/g16/l716.exe) 1 2 3 C O O 13 17 17 -0.00059 0.00115 0.00771 -0.32934 -0.34823 -2.33714 -0.11752 -0.12426 -0.83395 -0.10986 -0.11616 -0.77959 -0.401 -0.2133 0.8909 0.304 0.8864 0.3491 0.8641 -0.4108 0.2906 -0.0059 -0.0035 0.0094 -0.792 -0.468 1.259 -0.282 -0.167 0.449 -0.264 -0.156 0.42 1 C 13 -0.1186 -0.4141 0.9025 0.4593 0.7829 0.4196 0.8803 -0.4643 -0.0974 -0.0091 -0.0028 0.0119 0.656 0.204 -0.86 0.234 0.073 -0.307 0.219 0.068 -0.287 2 O 17 -0.2804 -0.3862 0.8788 -0.5634 0.8074 0.1751 0.7771 0.446 0.444 -0.0437 -0.0287 0.0724 3.16 2.078 -5.237 1.127 0.741 -1.869 1.054 0.693 -1.747 3 O 17 -0.1271 -14.796 -5.279 -4.935 -0.2855 -0.5076 0.8129 0.2177 25.345 9.044 8.454 -0.1188 0.8604 0.4955 -0.5806 -0.5073 0.6369 0.8137 -0.3328 0.4766 -0.0298 0.7949 0.606 -0.2268 -0.2249 0.4518 -8.749 -8.675 17.424 -3.122 -3.095 6.217 -2.918 -2.894 5.812 5 N 14 0.8312 0.3694 -0.4156 -0.3813 0.9226 0.0575 0.4047 0.1107 0.9077 -0.0252 -0.004 0.0293 -13.461 -2.152 15.614 -4.803 -0.768 5.571 -4.49 -0.718 5.208 6 H 1 0.0744 -0.5821 0.8097 0.5781 0.6868 0.4406 0.8126 -0.4353 -0.3876 -0.0247 -0.006 0.0307 -13.158 -3.215 16.372 -4.695 -1.147 5.842 -4.389 -1.072 5.461 7 H 1 0.9254 0.036 0.3772 -0.2071 0.8817 0.424 -0.3173 -0.4705 0.8234 -0.0236 -0.0149 0.0385 -0.911 -0.574 1.485 -0.325 -0.205 0.53 -0.304 -0.191 0.495 8 N 14 0.9993 0.0173 -0.0332 0.0028 0.8503 0.5263 0.0373 -0.526 0.8496 -0.0082 -0.0044 0.0126 -4.39 -2.323 6.713 -1.566 -0.829 2.395 -1.464 -0.775 2.239 9 H 1 0.6733 0.1629 0.7212 -0.5014 0.8175 0.2834 -0.5434 -0.5524 0.6321 -0.0088 -0.0038 0.0126 -4.68 -2.054 6.734 -1.67 -0.733 2.403 -1.561 -0.685 2.246 10 H 1 0.8851 -0.2283 0.4055 -0.3269 0.3151 0.891 0.3312 0.9212 -0.2042 -0.0244 -0.0055 0.0299 -13.007 -2.939 15.947 -4.641 -1.049 5.69 -4.339 -0.98 5.319 11 H 1 0.9332 -0.0155 0.359 -0.2775 0.6034 0.7476 0.2282 0.7973 -0.5588 -0.0084 -0.0043 0.0126 -4.464 -2.276 6.74 -1.593 -0.812 2.405 -1.489 -0.759 2.248 12 H 1 -0.5278 -0.5402 0.6554 -0.4019 0.8387 0.3676 0.7483 0.0694 0.6597 -2.414 -1.4162 3.8302 -126.343 -74.118 200.461 -45.082 -26.447 71.53 -42.143 -24.723 66.867 13 Cl 35 -0.0508 0.6648 0.7453 0.9599 -0.1735 0.2202 0.2757 0.7266 -0.6293 -0.0609 -0.0542 0.115 -3.186 -2.835 6.021 -1.137 -1.012 2.149 -1.063 -0.946 2.009 14 Cl 35 -0.4089 -0.268 0.8723 0.8585 -0.4372 0.2681 0.3095 0.8585 0.4088 -0.0529 -0.0069 0.0598 -7.101 -0.926 8.027 -2.534 -0.33 2.864 -2.369 -0.309 2.678 15 C 13 -0.07 0.9556 0.2861 -0.5615 -0.2748 0.7805 0.8245 -0.106 0.5559 -0.765 -0.6555 1.4205 55.356 47.432 -102.789 19.753 16.925 -36.678 18.465 15.822 -34.287 16 O 17 -0.364 -0.383 0.849 0.3248 0.8021 0.5011 0.8729 -0.4582 0.1676 -0.078 -0.0124 0.0904 5.643 0.898 -6.541 2.013 0.32 -2.334 1.882 0.299 -2.182 17 O 17 -0.4567 -0.3939 0.7977 -0.5026 0.8541 0.1339 0.734 0.3397 0.588 -0.0292 -0.025 0.0542 -3.919 -3.356 7.274 -1.398 -1.197 2.596 -1.307 -1.119 2.426 18 C 13 -0.3826 -0.4123 0.8268 -0.0532 0.9033 0.4258 0.9224 -0.1189 0.3676 -0.0077 -0.0034 0.0111 -4.098 -1.829 5.927 -1.462 -0.653 2.115 -1.367 -0.61 1.977 19 H 1 -0.1933 0.9762 -0.0982 0.887 0.1311 -0.4428 0.4194 0.1727 0.8912 -0.0048 -0.0026 0.0075 -2.577 -1.407 3.984 -0.92 -0.502 1.422 -0.86 -0.469 1.329 20 H 1 -0.5559 0.3997 0.7288 -0.3676 0.6682 -0.6468 0.7455 0.6275 0.2245 -0.0052 -0.0014 0.0066 -2.75 -0.752 3.502 -0.981 -0.268 1.25 -0.917 -0.251 1.168 21 H 1 0.739 0.2533 -0.6243 0.3344 0.6665 0.6663 -0.5849 0.7011 -0.4078 -0.0037 -0.003 0.0067 -0.496 -0.397 0.893 -0.177 -0.142 0.319 -0.165 -0.132 0.298 22 C 13 0.6842 0.4071 -0.6051 0.2623 0.6369 0.725 0.6805 -0.6548 0.329 -0.0021 -0.0016 0.0037 -1.116 -0.853 1.969 -0.398 -0.304 0.703 -0.372 -0.284 0.657 23 H 1 0.8842 0.3464 -0.3134 -5.0E-4 0.6715 0.741 -0.4671 0.655 -0.5939 -0.0031 -0.0022 0.0053 -1.663 -1.174 2.838 -0.594 -0.419 1.013 -0.555 -0.392 0.947 24 H 1 PT147884.900S Thu May 22 03:18:59 2025 -19.43837 -14.68461 -14.65220 -10.59114 -10.55766 -10.43638 -10.42634 -9.62663 -9.58335 -7.42409 -7.41217 -7.40948 -7.37507 -7.36975 -7.36967 -4.17378 -2.40733 -2.40506 -2.39396 -1.24375 -1.19856 -1.14679 -1.09491 -1.05970 -1.03040 -0.92884 -0.89015 -0.88042 -0.86483 -0.70977 -0.67168 -0.65424 -0.65329 -0.63919 -0.62196 -0.61912 -0.60769 -0.60156 -0.59623 -0.58216 -0.57121 -0.56279 -0.54970 -0.51982 -0.51462 -0.50608 -0.49668 -0.49306 -0.48016 -0.47206 -0.46646 -0.45051 -0.44081 -0.43163 -0.42750 -0.40932 -0.40775 -0.38345 -0.37721 -0.37493 -0.37349 -0.36651 -0.31911 -0.01186 0.00041 0.01228 0.01733 0.01845 0.04944 0.05336 0.06421 0.06740 0.07381 0.07753 0.08072 0.08452 0.09095 0.09542 0.09961 0.10499 0.11268 0.11557 0.11925 0.12561 0.13418 0.14463 0.14576 0.15461 0.15654 0.16320 0.16914 0.17728 0.18145 0.19059 0.19107 0.19929 0.21156 0.21520 0.22018 0.22325 0.22788 0.23403 0.24018 0.25182 0.25872 0.26306 0.27645 0.28085 0.28611 0.29132 0.30315 0.31490 0.32153 0.32552 0.33121 0.33651 0.34415 0.35311 0.35443 0.35705 0.35957 0.36507 0.37430 0.38163 0.38733 0.39165 0.39546 0.40786 0.41234 0.42047 0.42485 0.43196 0.43559 0.44726 0.45048 0.47471 0.47728 0.48479 0.50472 0.50844 0.53232 0.54337 0.56646 0.57152 0.59461 0.59776 0.68695 0.70032 0.71355 0.73479 0.73590 0.75065 0.76307 0.76710 0.77809 0.78286 0.79237 0.81111 0.81242 0.82753 0.84506 0.86914 0.88713 0.89474 0.91165 0.92741 0.93364 0.95092 0.95972 0.97035 0.97598 1.00034 1.00248 1.01646 1.02494 1.03027 1.04437 1.04623 1.05380 1.07386 1.07591 1.08186 1.10417 1.12019 1.12485 1.12813 1.14062 1.16603 1.17383 1.17708 1.20082 1.20202 1.22395 1.24773 1.27096 1.27582 1.28891 1.30135 1.31094 1.31802 1.33033 1.35310 1.36686 1.38001 1.39374 1.40286 1.40679 1.41693 1.43137 1.44787 1.47975 1.49026 1.51139 1.52436 1.52885 1.55359 1.56143 1.57964 1.61277 1.61882 1.67040 1.70650 1.73284 1.77542 1.78574 1.80536 1.83506 1.84048 1.87379 1.88372 1.90918 1.91781 1.93394 1.95121 1.96021 1.97257 1.98666 2.00996 2.02947 2.05026 2.05302 2.07423 2.10233 2.11524 2.14745 2.15067 2.17245 2.22284 2.25108 2.31545 2.31930 2.33774 2.35620 2.36770 2.38802 2.42476 2.52721 2.53432 2.56419 2.56838 2.57897 2.58955 2.59836 2.61686 2.76677 2.77975 2.85401 2.87976 2.92752 3.04796 3.07887 3.09496 3.17643 3.18094 3.24445 46.30161 46.32269 46.48379 115.25332 -102.10709 -102.06791 -19.50636 -19.50284 -19.47922 -19.43833 -14.68431 -14.64568 -10.59175 -10.55770 -10.43542 -10.42634 -9.61894 -9.58320 -7.40672 -7.40624 -7.40521 -7.37469 -7.36969 -7.36961 -4.15671 -2.38922 -2.38874 -2.34928 -1.23605 -1.19818 -1.13669 -1.09437 -1.05914 -1.02063 -0.89760 -0.88846 -0.87322 -0.86478 -0.70483 -0.66797 -0.65251 -0.65192 -0.62274 -0.61478 -0.61407 -0.59970 -0.59601 -0.59360 -0.57421 -0.57048 -0.56157 -0.51810 -0.51090 -0.50549 -0.49398 -0.48524 -0.47966 -0.46800 -0.46349 -0.43803 -0.42677 -0.42101 -0.41923 -0.40514 -0.39953 -0.39712 -0.37822 -0.37077 -0.36950 -0.36527 -0.08229 -0.02224 -0.01294 0.00894 0.01179 0.01380 0.01632 0.04859 0.05240 0.06306 0.06691 0.06863 0.07682 0.08059 0.08416 0.08847 0.09531 0.09856 0.10451 0.11092 0.11259 0.11904 0.12356 0.13288 0.14223 0.14329 0.15188 0.15594 0.15783 0.16691 0.17558 0.18115 0.18847 0.19055 0.19720 0.21261 0.21594 0.21944 0.22250 0.22712 0.23453 0.23916 0.25339 0.25893 0.26237 0.27670 0.28054 0.28702 0.29161 0.30301 0.31532 0.32254 0.32516 0.33118 0.33961 0.34630 0.35318 0.35593 0.35716 0.35980 0.36554 0.37481 0.38181 0.38802 0.39217 0.39433 0.40879 0.41301 0.41989 0.42683 0.43249 0.43768 0.44817 0.45091 0.47678 0.48008 0.48902 0.50752 0.50902 0.53382 0.54465 0.56669 0.57547 0.59658 0.60035 0.68903 0.70473 0.71733 0.73984 0.74596 0.75366 0.76649 0.77456 0.77917 0.79074 0.79998 0.81239 0.81530 0.83565 0.84619 0.87445 0.89169 0.90489 0.91758 0.93615 0.94042 0.95322 0.96304 0.97487 0.98528 1.01778 1.02411 1.03039 1.03759 1.03953 1.05383 1.05536 1.05830 1.07798 1.07972 1.08498 1.10628 1.12106 1.12684 1.12828 1.14152 1.16361 1.17471 1.17559 1.20135 1.20307 1.22791 1.24669 1.27260 1.27848 1.29264 1.30668 1.31347 1.31622 1.33119 1.35290 1.36685 1.38492 1.39611 1.40318 1.40895 1.41758 1.43510 1.44965 1.48198 1.49226 1.51371 1.53091 1.53782 1.55808 1.56344 1.58331 1.61707 1.62227 1.67558 1.71253 1.73715 1.77757 1.78739 1.81044 1.83624 1.84167 1.88198 1.88870 1.91207 1.92321 1.93555 1.95291 1.96884 1.97473 1.99740 2.01278 2.03181 2.05122 2.05679 2.07590 2.10523 2.11555 2.14882 2.15222 2.17868 2.22643 2.25258 2.31776 2.32104 2.33715 2.35678 2.36817 2.38928 2.42582 2.52676 2.53250 2.55627 2.55843 2.57646 2.58840 2.60140 2.61636 2.76726 2.77993 2.86220 2.88206 2.93616 3.04870 3.08078 3.10163 3.17920 3.18497 3.24485 46.29855 46.32037 46.48155 115.24685 -4.67151046e+00 -6.22100557e+00 5.41637083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.8738 -15.8122 1.3767 19.8219 -65.4161 -461.2615 -90.2468 -88.6200 -63.9394 -57.3787 140.2254 -255.6201 115.3947 -88.6200 -63.9394 -57.3787 646.9396 -9723.9994 -1285.3676 -172.0964 -893.7793 -318.5773 -84.1511 -1410.0893 -1944.7412 -493.1944 -6002.1452 -178711.3585 -12774.7069 8304.1470 2844.8447 11818.7403 -42501.5950 1280.9197 -16697.6306 -13439.3693 -2799.8655 -22883.7403 -4386.1024 -1653.8973 474.0189 0 -1609.4224619 2.007275 0. 2.000031 6.975E-9 7.527E-6 104.2541334,-190.0472466,85.7931132,-65.8867704,-47.5373482,-42.659632 C01 [X(C4H12Cl2N2O4Pt1)] -4.6715105 -6.2210056 0.5416371 0.000009117 0.000016744 -0.000002731 -0.000008626 0.000004670 -0.000004392 0.000005861 -0.000009720 -0.000003557 0.000003410 0.000019053 -0.000002521 0.000008501 -0.000021186 -0.000005677 -0.000001838 -0.000004356 0.000006727 0.000000620 -0.000000719 0.000006765 -0.000003237 0.000009623 0.000003645 0.000002246 0.000009381 0.000002053 -0.000000174 0.000007045 -0.000000030 -0.000004016 0.000000530 0.000008318 -0.000005092 0.000001924 0.000006189 -0.000002014 -0.000001841 -0.000010697 -0.000003628 -0.000011572 -0.000000454 0.000008610 -0.000017084 -0.000004315 -0.000008614 0.000000118 -0.000012943 -0.000017739 0.000004241 -0.000005965 -0.000000746 -0.000004401 0.000002072 -0.000001770 -0.000006434 -0.000007215 0.000000735 -0.000009738 -0.000003880 -0.000000429 -0.000007109 -0.000000212 0.000010585 -0.000001718 0.000014872 0.000003104 0.000006562 0.000005645 0.000000278 0.000009109 0.000003372 0.000004857 0.000006877 0.000004931 406.0377999999999 AuxInfo=1/1/N:22,1,2,3;18,15,16,17;14;13;5;8;4/E:2*(3,4);;;;;/CRV:2*2.3,3.1,4-1;;;;;/rA:25nC3O1OPtN4HHN4HHHHCl0ClC3O1OCHHHCHHH/rB:s1;s1;s3;s4;s5;s5;s4;s8;s8;s5;s8;;s4;;s15;s4s15;s15;s18;s18;s18;s1;s22;s22;s22;/rC:-.1088,10.3988,5.7238;1.0343,10.6852,6.0784;-.8788,11.3125,5.1866;-2.7783,11.2092,4.4735;-2.6508,9.3041,3.2052;-3.1669,9.5065,2.3463;-1.6848,9.084,2.9527;-3.4935,10.2682,6.1709;-2.9262,10.4768,6.9994;-4.4475,10.5874,6.3712;-3.0716,8.4822,3.6456;-3.5311,9.2482,6.0686;-3.477,13.5515,5.763;-2.0678,12.3841,2.5574;-5.4512,12.2797,3.6987;-5.2189,13.3907,4.2384;-4.7158,11.2351,3.7649;-6.7098,12.1506,2.8743;-7.3937,12.9817,3.0739;-6.4224,12.1592,1.8132;-7.1944,11.1911,3.0938;-.638,8.9947,5.9493;.2013,8.2905,5.9174;-1.0778,8.9432,6.9572;-1.3961,8.6891,5.2218;/R:/0/N:18,22,15,1,14,5,8,16,2,17,3,4;13/E:(1,2)(3,4)(6,7)(8,9)(10,11);/CRV:3.3,4.3,6.4,7.4,8.1,9.1,12.5; Gaussian 16 GINC-ZOIDBERG STEFANO Title Card Required ES64L-G16RevC.02 UM11 Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM11/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 0 406.0377999999999 AuxInfo=1/1/N:22,1,2,3;18,15,16,17;14;13;5;8;4/E:2*(3,4);;;;;/CRV:2*2.3,3.1,4-1;;;;;/rA:25nC3O1OPtN4HHN4HHHHCl0ClC3O1OCHHHCHHH/rB:s1;s1;s3;s4;s5;s5;s4;s8;s8;s5;s8;;s4;;s15;s4s15;s15;s18;s18;s18;s1;s22;s22;s22;/rC:-.1088,10.3988,5.7238;1.0343,10.6852,6.0784;-.8788,11.3125,5.1866;-2.7783,11.2092,4.4735;-2.6508,9.3041,3.2052;-3.1669,9.5065,2.3463;-1.6848,9.084,2.9527;-3.4935,10.2682,6.1709;-2.9262,10.4768,6.9994;-4.4475,10.5874,6.3712;-3.0716,8.4822,3.6456;-3.5311,9.2482,6.0686;-3.477,13.5515,5.763;-2.0678,12.3841,2.5574;-5.4512,12.2797,3.6987;-5.2189,13.3907,4.2384;-4.7158,11.2351,3.7649;-6.7098,12.1506,2.8743;-7.3937,12.9817,3.0739;-6.4224,12.1592,1.8132;-7.1944,11.1911,3.0938;-.638,8.9947,5.9493;.2013,8.2905,5.9174;-1.0778,8.9432,6.9572;-1.3961,8.6891,5.2218;/R:/0/N:18,22,15,1,14,5,8,16,2,17,3,4;13/E:(1,2)(3,4)(6,7)(8,9)(10,11);/CRV:3.3,4.3,6.4,7.4,8.1,9.1,12.5; 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 12 16 16 195 14 1 1 14 1 1 1 1 35 35 12 16 16 12 1 1 1 12 1 1 1 12.0000000 15.9949146 15.9949146 194.9648000 14.0030740 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 1 1 2 1 1 1 1 3 3 0 0 0 0 1 1 1 0 1 1 1 3.6000000 5.6000000 5.6000000 1176.2400000 4.5500000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "input_3.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 1 1 1 3 4 4 4 4 4 5 5 5 8 8 8 11 12 15 15 15 18 18 18 22 22 22 2 3 22 4 5 8 13 14 17 6 7 11 9 10 12 25 24 16 17 18 19 20 21 23 24 25 1.2306 1.31 1.5174 2.0316 2.2923 2.0684 2.7635 2.3573 2.0632 1.0223 1.0224 1.023 1.0255 1.0257 1.0258 2.3097 2.627 1.2568 1.2792 1.5101 1.0946 1.0994 1.0971 1.096 1.1009 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 3 3 5 5 5 8 8 13 13 14 4 4 4 6 6 7 4 4 4 9 9 10 5 8 16 16 17 4 15 15 15 19 19 20 1 1 1 23 23 24 12 11 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 12 15 15 15 17 18 18 18 18 18 18 22 22 22 22 22 22 24 25 3 22 22 4 5 8 13 14 8 14 17 13 17 14 17 17 6 7 11 7 11 11 9 10 12 10 12 12 25 24 17 18 18 15 19 20 21 20 21 21 23 24 25 24 25 25 22 22 120.1167 119.7685 120.0889 131.1478 100.6299 93.3465 91.6921 88.7498 95.4632 87.003 82.6824 85.1377 87.8719 91.8936 84.9618 89.8614 105.7938 111.5974 113.996 108.1872 108.2445 108.7904 112.2812 109.893 112.5258 107.0705 107.6434 107.1474 85.6047 92.7231 126.4005 117.6482 115.9476 124.6022 110.8702 107.9588 109.4965 109.4725 110.5823 108.3869 108.8513 108.5812 113.6569 107.6049 109.3757 108.5977 93.3189 168.9065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 8 3 5 8 4 4 4 4 4 4 17 13 14 17 13 14 5 3 3 5 3 3 -1 -1 -1 -2 -2 -2 183.3124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 192.322 182.0963 181.5917 178.5728 182.9155 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 2 22 2 2 2 3 3 3 1 1 1 1 3 3 3 8 8 8 14 14 14 17 17 17 3 3 3 5 5 5 13 13 13 17 17 17 5 8 13 14 4 6 7 4 9 10 5 8 16 18 16 16 16 17 17 17 1 23 25 1 23 24 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 11 12 15 15 15 15 15 15 15 15 22 22 22 22 22 22 3 3 22 22 22 22 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 11 11 11 12 12 12 25 24 17 17 18 18 18 18 18 18 24 24 24 25 25 25 4 4 23 24 25 23 24 25 5 8 13 14 6 7 11 6 7 11 6 7 11 6 7 11 9 10 12 9 10 12 9 10 12 9 10 12 15 15 15 15 25 25 25 24 24 24 22 22 4 4 19 20 21 19 20 21 12 12 12 11 11 11 179.2046 -2.6536 -29.6615 87.2072 -151.8223 152.1902 -90.9411 30.0293 -46.7743 49.4263 134.6529 -133.4892 -138.3528 -20.9117 102.8281 127.1957 -115.3633 8.3766 -50.1898 67.2512 -169.0089 40.0555 157.4965 -78.7636 25.5711 144.6251 -96.0663 126.5948 -114.3511 4.9575 -65.8449 53.2092 172.5178 -150.9668 -31.9127 87.3959 -157.5198 106.6934 21.3896 -70.5236 -65.3074 177.2775 59.9354 89.337 -34.9015 -149.7677 39.5244 -91.5808 -12.4561 166.8231 -15.0468 104.8614 -137.3304 165.6081 -74.4837 43.3246 99.091 -143.2439 -24.9488 -25.3413 -147.2115 95.6199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00011 0.00073 0.00081 0.00115 0.00334 0.00444 0.00625 0.00852 0.01459 0.01662 0.01749 0.02055 0.02462 0.02648 0.03024 0.03211 0.03347 0.03562 0.04031 0.04437 0.04727 0.04947 0.05065 0.05471 0.05542 0.05590 0.05773 0.06038 0.06476 0.06618 0.06679 0.07135 0.07313 0.07538 0.07586 0.08874 0.09003 0.09760 0.10848 0.11728 0.12550 0.13675 0.14007 0.14237 0.16279 0.17700 0.20293 0.22946 0.24172 0.29859 0.31959 0.32488 0.33160 0.34401 0.34869 0.34970 0.35421 0.42249 0.43779 0.44192 0.44413 0.45126 0.45290 0.45876 0.51440 0.73775 0.82012 1.58977 Angle between quadratic step and forces= 82.65 degrees. 1 2 3 0.00082982 0.00000104 0.00000000 0.00000101 0.00000001 0.00000001 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 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 D62 2.32558 2.47558 2.86748 3.83909 4.33173 3.90865 5.22230 4.45466 3.89885 1.93182 1.93210 1.93323 1.93791 1.93830 1.93854 4.36470 4.96432 2.37496 2.41737 2.85368 2.06854 2.07755 2.07316 2.07123 2.08045 2.06771 2.09643 2.09035 2.09595 2.28896 1.75632 1.62920 1.60033 1.54898 1.66615 1.51849 1.44308 1.48593 1.53365 1.60385 1.48286 1.56838 1.84645 1.94774 1.98961 1.88822 1.88922 1.89875 1.95968 1.91799 1.96395 1.86873 1.87873 1.87008 1.49408 1.61832 2.20611 2.05335 2.02367 2.17472 1.93505 1.88424 1.91107 1.91066 1.93003 1.89171 1.89981 1.89510 1.98369 1.87806 1.90897 1.89539 1.62872 2.94797 3.19940 3.35665 3.17818 3.16937 3.11668 3.19248 3.12771 -0.04631 -0.51769 1.52205 -2.64980 2.65622 -1.58722 0.52411 -0.81637 0.86265 2.35014 -2.32983 -2.41471 -0.36498 1.79469 2.21998 -2.01347 0.14620 -0.87598 1.17376 -2.94976 0.69910 2.74883 -1.37468 0.44630 2.52418 -1.67667 2.20950 -1.99580 0.08652 -1.14921 0.92868 3.01100 -2.63487 -0.55698 1.52535 -2.74924 1.86215 0.37332 -1.23087 -1.13983 3.09408 1.04607 1.55922 -0.60915 -2.61394 0.68983 -1.59839 -0.21740 2.91161 -0.26262 1.83018 -2.39687 2.89041 -1.29999 0.75616 1.72946 -2.50008 -0.43544 -0.44229 -2.56933 1.66888 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00004 0.00011 0.00003 -0.00017 -0.00007 0.00009 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00077 0.00171 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00016 -0.00018 0.00005 0.00015 -0.00003 0.00008 -0.00005 0.00009 -0.00013 0.00001 0.00009 -0.00006 -0.00003 -0.00007 -0.00003 -0.00005 0.00004 0.00003 0.00008 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00024 -0.00047 0.00003 -0.00011 0.00008 0.00001 -0.00001 -0.00016 0.00015 -0.00016 0.00011 0.00007 0.00002 0.00002 -0.00008 0.00005 0.00003 -0.00003 0.00004 -0.00011 -0.00009 -0.00002 0.00002 0.00005 0.00004 0.00003 -0.00004 -0.00003 0.00001 0.00009 0.00002 0.00001 0.00008 0.00001 -0.00005 0.00002 -0.00009 -0.00001 0.00037 0.00037 0.00041 0.00033 0.00032 0.00036 0.00034 0.00034 0.00038 0.00032 0.00031 0.00035 -0.00039 -0.00042 -0.00042 -0.00056 -0.00059 -0.00059 -0.00053 -0.00056 -0.00057 -0.00047 -0.00050 -0.00051 0.00008 0.00001 0.00013 0.00004 -0.00028 -0.00018 -0.00029 0.00009 0.00007 0.00007 -0.00022 0.00003 -0.00017 -0.00035 -0.00265 -0.00295 -0.00287 -0.00249 -0.00278 -0.00271 -0.00012 -0.00006 -0.00002 0.00037 0.00038 0.00033 -0.00001 -0.00001 0.00001 0.00004 0.00011 0.00003 -0.00017 -0.00007 0.00009 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00077 0.00171 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00016 -0.00018 0.00005 0.00015 -0.00003 0.00008 -0.00005 0.00009 -0.00013 0.00001 0.00009 -0.00006 -0.00003 -0.00007 -0.00003 -0.00005 0.00004 0.00003 0.00008 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00024 -0.00047 0.00003 -0.00011 0.00008 0.00001 -0.00001 -0.00016 0.00015 -0.00016 0.00011 0.00007 0.00002 0.00002 -0.00008 0.00005 0.00003 -0.00003 0.00004 -0.00011 -0.00009 -0.00002 0.00002 0.00005 0.00004 0.00003 -0.00004 -0.00003 0.00001 0.00009 0.00002 0.00001 0.00008 0.00001 -0.00005 0.00002 -0.00009 -0.00001 0.00037 0.00037 0.00041 0.00033 0.00032 0.00036 0.00034 0.00034 0.00038 0.00032 0.00031 0.00035 -0.00039 -0.00042 -0.00042 -0.00056 -0.00059 -0.00059 -0.00053 -0.00056 -0.00057 -0.00047 -0.00050 -0.00051 0.00008 0.00001 0.00013 0.00004 -0.00028 -0.00018 -0.00029 0.00009 0.00007 0.00007 -0.00022 0.00003 -0.00017 -0.00035 -0.00265 -0.00295 -0.00287 -0.00249 -0.00278 -0.00271 -0.00012 -0.00006 -0.00002 0.00037 0.00038 0.00033 2.32557 2.47556 2.86750 3.83913 4.33184 3.90868 5.22213 4.45459 3.89894 1.93181 1.93209 1.93322 1.93791 1.93830 1.93855 4.36547 4.96602 2.37498 2.41733 2.85366 2.06854 2.07757 2.07313 2.07123 2.08044 2.06771 2.09643 2.09035 2.09595 2.28913 1.75615 1.62925 1.60048 1.54895 1.66623 1.51844 1.44317 1.48581 1.53366 1.60394 1.48280 1.56835 1.84638 1.94771 1.98955 1.88826 1.88925 1.89883 1.95967 1.91797 1.96398 1.86873 1.87874 1.87007 1.49385 1.61785 2.20613 2.05324 2.02374 2.17473 1.93504 1.88407 1.91122 1.91050 1.93014 1.89178 1.89983 1.89512 1.98361 1.87811 1.90899 1.89536 1.62876 2.94787 3.19932 3.35663 3.17820 3.16943 3.11672 3.19250 3.12767 -0.04634 -0.51768 1.52214 -2.64978 2.65622 -1.58714 0.52412 -0.81642 0.86267 2.35004 -2.32983 -2.41434 -0.36461 1.79510 2.22031 -2.01315 0.14656 -0.87563 1.17409 -2.94938 0.69942 2.74914 -1.37433 0.44591 2.52376 -1.67710 2.20894 -1.99639 0.08593 -1.14974 0.92811 3.01044 -2.63534 -0.55748 1.52484 -2.74916 1.86216 0.37345 -1.23083 -1.14011 3.09389 1.04578 1.55931 -0.60908 -2.61387 0.68961 -1.59836 -0.21757 2.91126 -0.26526 1.82723 -2.39974 2.88792 -1.30277 0.75344 1.72935 -2.50014 -0.43546 -0.44192 -2.56894 1.66921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.005882 0.000830 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.797273e-08 PCM SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.185371 0.000000 1.230641 0.000000 1.310020 2.201926 0.000000 3.057086 4.169609 2.031558 0.000000 3.742066 4.872606 3.331620 2.292251 0.000000 4.642739 5.741725 4.069918 2.752280 1.022274 0.000000 3.448368 4.441524 3.256716 2.832858 1.022424 1.656156 0.000000 3.416572 4.547874 2.982609 2.068367 3.230380 3.913362 3.876999 0.000000 3.093667 4.071483 2.859415 2.634053 3.980810 4.759213 4.456097 1.025497 0.000000 4.390751 5.490455 3.829425 2.602686 3.859850 4.359749 4.645312 1.025703 1.649621 0.000000 4.095180 5.256460 3.897956 2.865013 1.023021 1.657240 1.663053 3.121778 3.904824 3.708625 0.000000 3.626884 4.786154 3.474678 2.637458 2.996117 3.748887 3.625530 1.025830 1.655797 1.650707 2.582384 0.000000 4.613598 5.354093 3.477908 2.763524 5.026444 5.303867 5.573845 3.308508 3.359417 3.177645 5.508675 4.314408 0.000000 4.219597 4.990636 3.078169 2.357304 3.200979 3.087575 3.345658 4.423510 4.909806 4.841103 4.173387 4.929840 3.691134 0.000000 6.014914 7.089857 4.904690 2.981722 4.115853 3.838914 4.995458 3.740402 4.529975 3.318671 4.481813 4.300370 3.126630 3.572195 0.000000 6.104978 7.057441 4.904567 3.281917 4.935934 4.783029 5.717566 4.057320 4.622860 3.605923 5.390388 4.833098 2.320450 3.710582 1.256776 0.000000 5.075483 6.222350 4.092646 2.063183 2.882083 2.720154 3.804441 2.866693 3.773547 2.698939 3.208782 3.264694 3.300357 3.128910 1.279218 2.263620 0.000000 7.400041 8.507856 6.328475 4.347457 4.968677 4.452165 5.887324 4.975486 5.842373 4.448541 5.223845 5.360153 4.556049 4.658654 1.510101 2.370920 2.367968 0.000000 8.170769 9.237442 7.049335 5.138310 6.003073 5.520081 6.913573 5.671462 6.453057 5.028350 6.265175 6.150300 4.784961 5.384116 2.157861 2.500567 3.270920 1.094622 0.000000 7.632329 8.715847 6.544334 4.610785 4.930989 4.233100 5.761947 5.580691 6.476915 5.210180 5.301523 5.911160 5.119983 4.423432 2.124346 2.974276 2.752372 1.099391 1.791420 0.000000 7.599309 8.767804 6.654418 4.626652 4.921155 4.429112 5.900464 4.900727 5.829355 4.318694 4.963891 5.103345 5.149227 5.290824 2.142383 3.170297 2.568225 1.097070 1.801695 1.781324 0.000000 1.517407 2.381449 2.451907 3.415057 3.417121 4.431514 3.175425 3.134453 2.921485 4.150516 3.389980 2.906553 5.372037 5.003750 6.246833 6.575476 5.139953 7.502088 8.354773 7.783327 7.480902 0.000000 2.139768 2.540564 3.291347 4.413778 4.064200 5.057290 3.602334 4.198468 3.966302 5.205071 3.988729 3.856217 6.421156 5.761625 7.265458 7.629544 6.122230 8.480785 9.368870 8.699696 8.431045 1.096045 0.000000 2.139906 2.875420 2.964486 3.767647 4.084368 5.093323 4.052752 2.865230 2.402126 3.794949 3.892913 2.627004 5.330902 5.672634 6.393496 6.657438 5.355256 7.660070 8.442706 8.085070 7.575738 1.100925 1.772925 0.000000 2.198226 3.259601 2.674166 2.970106 2.453387 3.474527 2.321269 2.791766 2.949090 3.773068 2.309698 2.363866 5.316592 4.604753 5.626420 6.138968 4.430066 6.762284 7.681861 6.994601 6.664027 1.094184 1.787260 1.782590 0.000000 0.7425985 0.3326863 0.3141996 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -1609.42246189955 -1609.42246190 1 2.0073 1.523530104900e+03 -6.465253950055e+03 1.984743756829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589747895 LenY= 8589658053 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.0073 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.1854) 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 78. 7815 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3305368146. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.73D-14 1.28D-09 XBig12= 1.37D+02 4.49D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.73D-14 1.28D-09 XBig12= 1.33D+01 4.15D-01. 75 vectors produced by pass 2 Test12= 3.73D-14 1.28D-09 XBig12= 1.27D+00 3.86D-01. 75 vectors produced by pass 3 Test12= 3.73D-14 1.28D-09 XBig12= 2.78D-02 2.04D-02. 75 vectors produced by pass 4 Test12= 3.73D-14 1.28D-09 XBig12= 5.00D-04 2.73D-03. 75 vectors produced by pass 5 Test12= 3.73D-14 1.28D-09 XBig12= 7.54D-06 2.47D-04. 75 vectors produced by pass 6 Test12= 3.73D-14 1.28D-09 XBig12= 8.72D-08 2.36D-05. 62 vectors produced by pass 7 Test12= 3.73D-14 1.28D-09 XBig12= 1.01D-09 2.56D-06. 19 vectors produced by pass 8 Test12= 3.73D-14 1.28D-09 XBig12= 1.05D-11 2.38D-07. 3 vectors produced by pass 9 Test12= 3.73D-14 1.28D-09 XBig12= 1.15D-13 2.22D-08. 3 vectors produced by pass 10 Test12= 3.73D-14 1.28D-09 XBig12= 1.34D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.32D-14 Solved reduced A of dimension 612 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.502 -3.149 206.807 48.164 5.964 229.741 160.522 0.153 147.411 17.113 0.575 152.339 1 2 3 C O O 13 17 17 -0.00059 0.00115 0.00771 -0.32934 -0.34823 -2.33714 -0.11752 -0.12426 -0.83395 -0.10985 -0.11616 -0.77958 -0.401 -0.2133 0.8909 0.304 0.8864 0.3491 0.8641 -0.4108 0.2906 -0.0059 -0.0035 0.0094 -0.792 -0.468 1.259 -0.282 -0.167 0.449 -0.264 -0.156 0.42 1 C 13 -0.1186 -0.4141 0.9025 0.4593 0.7829 0.4196 0.8803 -0.4643 -0.0974 -0.0091 -0.0028 0.0119 0.656 0.204 -0.86 0.234 0.073 -0.307 0.219 0.068 -0.287 2 O 17 -0.2804 -0.3862 0.8788 -0.5634 0.8074 0.1751 0.7771 0.446 0.444 -0.0437 -0.0287 0.0724 3.16 2.078 -5.237 1.127 0.741 -1.869 1.054 0.693 -1.747 3 O 17 -0.1271 -14.796 -5.279 -4.935 -0.2855 -0.5076 0.8129 0.2177 25.345 9.044 8.454 -0.1188 0.8604 0.4955 -0.5806 -0.5073 0.6369 0.8137 -0.3328 0.4766 -0.0298 0.7949 0.606 -0.2268 -0.2249 0.4518 -8.749 -8.675 17.424 -3.122 -3.095 6.217 -2.918 -2.894 5.812 5 N 14 0.8312 0.3694 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9820 40.7845 50.6316 63.0454 75.0158 84.2182 95.8210 110.8207 132.9174 135.0041 143.2983 163.9783 168.3508 180.9013 196.1560 213.6961 223.0140 237.5029 261.8085 296.3038 300.6733 312.8439 336.3181 353.9422 490.3378 499.0486 558.5374 600.3053 605.6733 620.8277 632.2461 686.3752 704.8963 835.4845 849.6111 961.0046 965.0153 1023.0911 1040.5726 1061.8690 1063.4378 1203.1651 1350.0932 1377.0390 1380.3720 1408.6506 1434.5933 1448.1932 1468.3341 1476.5545 1489.2799 1572.1530 1633.2705 1636.6435 1644.1027 1654.9987 1720.2914 3066.5355 3067.2184 3148.7252 3153.0854 3186.2296 3200.1291 3448.1313 3466.6095 3550.2552 3558.1591 3593.6920 3598.6435 1.1426 8.0841 4.7942 4.0105 8.1769 8.6494 4.8927 3.2982 2.3062 3.7196 8.9829 4.0582 3.5429 4.4323 1.0835 4.4584 5.5740 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