Gaussian 16 GINC-C5-83 YAHMED kys ES64L-G16RevA.03 26-Apr-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 31 31 83 83 332 (5D, 7F) def2SVP 87 87 C1[X(C10H15Cl2NPdS2)] C1[X(C10H15Cl2NPdS2)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq def2svp mn15 scf=xqc 375.5697 0 1 AuxInfo=1/1/N:5,4,6,2,14,3,15,1,26,24;28,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSHSHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s2;s1;s24;s3;s26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=33_ts_sh_25_B.log mem=16GB nprocshared=8 # opt=(calcfc,ts,noeigen) freq def2svp mn15 scf=xqc 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-73,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 kys Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 24 26 28 28 28 2 7 14 24 4 8 23 5 15 26 6 9 17 10 11 12 13 15 15 22 16 18 19 21 21 28 25 27 29 30 31 1.6878 1.0963 1.4304 1.8032 1.4748 1.0989 1.1009 1.3423 1.5062 1.7673 1.4661 1.0973 2.0757 1.0927 1.0922 1.0989 1.0972 1.777 1.4229 1.0983 1.097 2.3019 2.3374 2.0562 1.1529 1.4544 1.341 1.3406 1.0982 1.0986 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 4 12 12 13 1 1 15 3 3 3 6 6 14 4 4 18 19 1 3 20 20 20 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 24 26 28 28 28 28 28 28 7 14 24 14 24 24 4 8 23 8 23 23 15 26 26 6 9 17 9 17 17 10 11 11 12 13 15 13 15 15 15 22 22 6 14 16 14 16 16 18 19 21 21 25 27 29 30 31 30 31 31 104.9035 99.5477 109.4599 115.6606 113.2399 112.6298 109.0539 106.3689 102.5389 113.232 114.2841 110.502 118.5779 122.593 118.8237 112.6788 114.7398 105.5985 115.0187 104.2084 102.9751 120.48 121.9136 117.6045 116.3719 112.889 110.6063 111.4988 100.5509 103.4172 125.5467 115.0377 115.9796 109.4954 125.1863 108.0633 97.2873 102.9529 111.2173 88.3341 91.821 89.8942 89.9429 96.2477 95.7763 109.211 110.973 109.4967 108.8901 108.3452 109.8761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 4 18 21 17 4 18 21 17 17 17 20 21 17 17 20 21 21 19 28 20 21 19 28 20 19 21 18 18 19 21 18 18 -1 -1 -1 -1 -2 -2 -2 -2 181.7639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.837 177.6021 177.3418 180.7479 179.3915 178.4873 178.1549 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 14 14 14 24 24 24 2 2 7 7 24 24 2 7 14 1 1 1 8 8 8 23 23 23 15 15 26 26 5 5 5 26 26 26 5 15 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 2 2 2 6 6 6 9 9 9 4 4 4 12 12 12 13 13 13 1 1 1 22 22 22 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 24 24 24 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 26 26 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 28 28 28 28 28 28 4 8 23 4 8 23 4 8 23 15 22 15 22 15 22 25 25 25 6 9 17 6 9 17 6 9 17 10 11 10 11 6 14 16 6 14 16 27 27 12 13 15 12 13 15 12 13 15 18 19 18 19 18 19 29 30 31 29 30 31 29 30 31 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 29 30 31 29 30 31 -62.9029 174.6584 58.6004 57.0425 -65.3962 178.5457 175.2879 52.8492 -63.2089 -72.0477 86.075 39.677 -162.2003 172.0956 -29.7817 37.1181 -79.5351 146.8662 -61.8042 72.4006 -174.9362 56.4071 -169.388 -56.7248 -175.8718 -41.6669 70.9963 2.1146 -178.3941 -178.7345 0.7568 114.3423 -131.1853 2.8995 -64.8412 49.6312 -176.284 17.5244 -163.3267 172.8573 -56.3493 58.9808 38.7857 169.5792 -75.0907 -73.1621 57.6313 172.9614 -119.5086 59.8805 121.5689 -59.0419 1.1692 -179.4416 -161.0014 -43.5473 78.8979 78.7548 -163.7911 -41.346 -41.4501 76.004 -161.5509 79.8598 -51.5571 -165.3725 -43.6963 -175.1131 71.0715 -159.0165 69.5666 -44.2487 -52.4946 67.6265 174.6073 149.5641 -90.3149 16.666 -42.7378 75.469 -162.3623 137.8678 -103.9254 18.2433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 352 A 332 A 593 352 1791.6879232975 31 1.00e+00 60 F Berny optimization. saddle point Step number 38 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01372 0.00006 0.00185 0.00247 0.00349 0.00378 0.00527 0.00684 0.01007 0.01433 0.01943 0.02062 0.02133 0.02150 0.02306 0.02458 0.02539 0.02682 0.02841 0.03014 0.03402 0.03423 0.03671 0.03698 0.03964 0.04191 0.04334 0.04500 0.04891 0.05223 0.05362 0.05478 0.06029 0.06290 0.06631 0.07408 0.08249 0.08537 0.09129 0.09531 0.09853 0.10227 0.10287 0.10889 0.10916 0.11160 0.11666 0.11920 0.12040 0.12059 0.12347 0.12886 0.13947 0.15136 0.15232 0.15492 0.15787 0.16129 0.19217 0.20144 0.24833 0.25777 0.26324 0.28088 0.28290 0.29980 0.31161 0.33266 0.34791 0.34927 0.35291 0.35387 0.35464 0.35511 0.35696 0.35740 0.35774 0.35822 0.35971 0.36933 0.37098 0.37373 0.37527 0.39892 0.44985 0.63465 1.36075 1.962697366e-12 0.00000000e+00 Linear search 1 2 0.00009262 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.22558 2.07180 2.69399 3.40023 2.78092 2.07608 2.07975 2.53692 2.84755 3.33279 2.77166 2.07211 3.92675 2.06458 2.06399 2.07682 2.07360 3.33073 2.69268 2.07512 2.07263 4.35111 4.41605 3.88240 2.17845 2.74803 2.53351 2.53286 2.07491 2.07498 2.07500 1.82634 1.72202 1.90935 2.01993 1.97889 1.97861 1.90260 1.84541 1.78281 1.98021 2.00460 1.93034 2.06819 2.14543 2.06938 1.97103 2.00232 1.83151 2.00744 1.82369 1.79852 2.10138 2.13005 2.05175 2.02697 1.96981 1.92059 1.94937 1.75934 1.81302 2.17987 2.01265 2.03209 1.91674 2.17761 1.88279 1.72082 1.77804 1.94155 1.53814 1.60650 1.57510 1.56342 1.67746 1.67071 1.91748 1.91789 1.91761 1.90474 1.90443 1.90149 3.16992 3.13853 3.13853 3.13599 3.14373 3.13123 3.14222 3.14318 -1.07906 3.06942 1.04907 1.00813 -1.12657 3.13626 3.07842 0.94372 -1.07663 -1.25595 1.51013 0.68022 -2.83689 3.00994 -0.50716 0.69494 -1.33614 2.59792 -1.08644 1.26023 -3.06227 0.96480 -2.97172 -1.01104 -3.07411 -0.72744 1.23325 0.02704 -3.11876 -3.13561 0.00177 1.99414 -2.25863 0.06997 -1.12733 0.90310 -3.05150 0.18330 -2.97936 3.00645 -0.99350 1.02279 0.66221 2.94545 -1.32145 -1.29614 0.98710 3.00339 -2.08521 1.04601 2.12030 -1.03167 0.01634 -3.13563 -2.05774 0.03394 2.13513 2.13736 -2.05414 0.04705 0.03813 2.12982 -2.05218 1.40706 -0.89462 -2.88374 -0.74248 -3.04417 1.24990 -2.76301 1.21849 -0.77062 -0.93182 1.18863 3.04534 2.58902 -1.57371 0.28300 0.02198 2.11692 -2.07145 -3.10924 -1.01431 1.08051 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00002 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 0.00003 -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 0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -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 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 0.00003 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00032 0.00035 0.00036 0.00032 0.00035 0.00035 0.00033 0.00035 0.00036 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00032 0.00034 0.00035 0.00033 0.00035 0.00035 -0.00002 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 0.00003 -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 0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -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 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 0.00003 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00032 0.00035 0.00036 0.00032 0.00035 0.00035 0.00033 0.00035 0.00036 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00032 0.00034 0.00035 0.00033 0.00035 0.00035 3.22556 2.07180 2.69400 3.40023 2.78093 2.07608 2.07975 2.53692 2.84755 3.33279 2.77166 2.07211 3.92675 2.06458 2.06399 2.07682 2.07360 3.33076 2.69267 2.07512 2.07263 4.35111 4.41605 3.88240 2.17845 2.74803 2.53351 2.53286 2.07491 2.07498 2.07500 1.82635 1.72203 1.90935 2.01992 1.97889 1.97861 1.90260 1.84542 1.78282 1.98021 2.00460 1.93034 2.06819 2.14543 2.06938 1.97103 2.00231 1.83152 2.00744 1.82368 1.79852 2.10138 2.13005 2.05175 2.02698 1.96982 1.92059 1.94937 1.75933 1.81301 2.17987 2.01264 2.03209 1.91673 2.17761 1.88280 1.72082 1.77803 1.94155 1.53814 1.60650 1.57510 1.56342 1.67746 1.67071 1.91748 1.91790 1.91760 1.90475 1.90442 1.90150 3.16992 3.13853 3.13853 3.13599 3.14373 3.13122 3.14224 3.14321 -1.07905 3.06943 1.04907 1.00814 -1.12656 3.13627 3.07843 0.94372 -1.07663 -1.25596 1.51011 0.68021 -2.83690 3.00993 -0.50718 0.69494 -1.33616 2.59792 -1.08644 1.26023 -3.06227 0.96480 -2.97172 -1.01103 -3.07411 -0.72744 1.23325 0.02704 -3.11876 -3.13561 0.00177 1.99417 -2.25861 0.07001 -1.12730 0.90311 -3.05146 0.18333 -2.97933 3.00643 -0.99350 1.02278 0.66219 2.94544 -1.32146 -1.29616 0.98710 3.00338 -2.08520 1.04601 2.12030 -1.03167 0.01634 -3.13563 -2.05742 0.03429 2.13549 2.13768 -2.05379 0.04740 0.03846 2.13017 -2.05182 1.40707 -0.89461 -2.88373 -0.74247 -3.04416 1.24991 -2.76300 1.21850 -0.77061 -0.93181 1.18863 3.04533 2.58903 -1.57371 0.28299 0.02231 2.11726 -2.07110 -3.10892 -1.01396 1.08087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000729 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.019920e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 24 26 28 28 28 2 7 14 24 4 8 23 5 15 26 6 9 17 10 11 12 13 15 15 22 16 18 19 21 21 28 25 27 29 30 31 1.7069 1.0963 1.4256 1.7993 1.4716 1.0986 1.1006 1.3425 1.5069 1.7636 1.4667 1.0965 2.0779 1.0925 1.0922 1.099 1.0973 1.7625 1.4249 1.0981 1.0968 2.3025 2.3369 2.0545 1.1528 1.4542 1.3407 1.3403 1.098 1.098 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 4 12 12 13 1 1 15 3 3 3 6 6 14 4 4 18 19 1 3 20 20 20 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 24 26 28 28 28 28 28 28 7 14 24 14 24 24 4 8 23 8 23 23 15 26 26 6 9 17 9 17 17 10 11 11 12 13 15 13 15 15 15 22 22 6 14 16 14 16 16 18 19 21 21 25 27 29 30 31 30 31 31 104.6419 98.6647 109.3977 115.7334 113.3822 113.3659 109.011 105.7344 102.1477 113.4576 114.8553 110.6005 118.4986 122.9242 118.5665 112.9315 114.7242 104.9381 115.018 104.49 103.0477 120.4002 122.0427 117.5567 116.137 112.8619 110.0415 111.6906 100.8026 103.8786 124.8975 115.3161 116.4301 109.8209 124.7677 107.8761 98.5959 101.874 111.2423 88.1288 92.0457 90.2468 89.5775 96.1113 95.7246 109.8632 109.887 109.871 109.1337 109.116 108.9474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 28 20 21 19 28 19 21 18 18 19 21 18 -1 -1 -1 -1 -2 -2 -2 181.6233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8243 179.8247 179.6791 180.1226 179.4061 180.0358 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 7 14 14 14 24 24 24 2 2 7 7 24 24 2 7 14 1 1 1 8 8 8 23 23 23 15 15 26 26 5 5 5 26 26 26 5 15 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 2 2 2 6 6 6 9 9 9 4 4 4 12 12 12 13 13 13 1 1 1 22 22 22 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 24 24 24 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 26 26 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 28 28 28 28 28 4 8 23 4 8 23 4 8 23 15 22 15 22 15 22 25 25 25 6 9 17 6 9 17 6 9 17 10 11 10 11 6 14 16 6 14 16 27 27 12 13 15 12 13 15 12 13 15 18 19 18 19 18 19 29 30 31 29 30 31 29 30 31 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 29 30 31 29 30 -61.8257 175.8646 60.1071 57.7618 -64.5479 179.6945 176.3807 54.071 -61.6866 -71.9606 86.5241 38.9736 -162.5417 172.4571 -29.0582 39.8173 -76.5553 148.85 -62.2485 72.2056 -175.4554 55.2788 -170.2671 -57.9281 -176.1332 -41.6791 70.6598 1.5492 -178.6917 -179.6574 0.1016 114.2556 -129.4097 4.0089 -64.5911 51.7435 -174.8378 10.5025 -170.705 172.2569 -56.9231 58.6017 37.942 168.7619 -75.7133 -74.2634 56.5565 172.0813 -119.4736 59.9318 121.4842 -59.1104 0.9361 -179.6585 -117.9 1.9447 122.334 122.4617 -117.6935 2.6958 2.1849 122.0296 -117.5811 80.6188 -51.2581 -165.226 -42.5411 -174.418 71.6141 -158.3087 69.8144 -44.1535 -53.3895 68.1037 174.485 148.34 -90.1668 16.2145 1.2595 121.2903 -118.6852 -178.1465 -58.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.5697 AuxInfo=1/1/N:5,4,6,2,14,3,15,1,26,24;28,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSHSHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s2;s1;s24;s3;s26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.687802 0.000000 3.297666 3.957443 0.000000 2.578586 1.474843 3.320945 0.000000 4.546161 5.247726 1.342303 4.531589 0.000000 3.008248 2.447856 2.685654 1.466101 3.652137 0.000000 1.096316 2.236600 3.064308 2.780085 4.338555 3.380018 0.000000 2.258676 1.098887 4.605409 2.159002 5.806468 2.730680 3.107135 0.000000 2.958461 2.175764 3.209095 1.097350 4.419035 2.171272 2.729530 3.097829 0.000000 4.985400 5.670929 2.117464 5.006419 1.092677 3.881159 4.990395 6.047884 5.098635 0.000000 5.347664 6.067066 2.131825 5.284967 1.092189 4.545993 4.958378 6.726359 4.978312 1.868901 0.000000 3.955670 3.441583 2.668278 2.188191 3.349685 1.098860 4.137796 3.791728 2.505991 3.580564 4.121809 0.000000 3.394753 2.721773 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9.716923 7.784573 7.296415 11.076711 11.318288 7.533049 7.569663 9.686404 9.418909 9.804712 5.108174 5.189685 6.004086 2.091024 3.137232 9.953142 7.824206 10.548935 9.895229 9.781522 10.872680 1.098202 0.000000 9.222711 7.538426 10.265845 7.149312 11.250617 7.877142 9.503309 7.382727 7.384503 11.582097 11.867826 8.005427 7.738182 9.605380 9.601017 10.073266 5.123312 5.423345 5.810174 2.113257 3.160171 9.805984 7.336132 10.014822 9.196851 10.007901 11.199661 1.098580 1.787210 0.000000 9.402198 7.739334 10.186558 7.245700 11.045379 7.654588 9.816108 7.426058 7.652490 11.216839 11.725975 7.702705 7.331013 9.525434 9.409836 9.693763 5.180904 5.969784 5.356868 2.094510 3.165012 9.597641 7.785478 10.257247 9.621477 10.230564 11.412798 1.098065 1.780698 1.798023 0.000000 C10H15Cl2NPdS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.5697 AuxInfo=1/1/N:5,4,6,2,14,3,15,1,26,24;28,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSHSHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s2;s1;s24;s3;s26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4296847 0.1595481 0.1393929 -100.23183 -100.22499 -87.79954 -87.78947 -14.14505 -10.13804 -10.12825 -10.12215 -10.11864 -10.11814 -10.11664 -10.09515 -10.09006 -10.07308 -10.05219 -9.07637 -9.06980 -7.73702 -7.72769 -7.10049 -7.09458 -7.09234 -7.09227 -7.08545 -7.08532 -5.93413 -5.92770 -5.92509 -5.91898 -5.91873 -5.90853 -3.39791 -2.13254 -2.12947 -2.09501 -0.97230 -0.93734 -0.88155 -0.83116 -0.82672 -0.81298 -0.76528 -0.74601 -0.74052 -0.73040 -0.69085 -0.65407 -0.62064 -0.59085 -0.57300 -0.56110 -0.52995 -0.52479 -0.51940 -0.51733 -0.51514 -0.49828 -0.48947 -0.48113 -0.46851 -0.44488 -0.43363 -0.43317 -0.41589 -0.41281 -0.40488 -0.39710 -0.39339 -0.38008 -0.37334 -0.36392 -0.33570 -0.32841 -0.31489 -0.30049 -0.29306 -0.28825 -0.28031 -0.27565 -0.27062 -0.26062 -0.24711 -0.23702 -0.09979 -0.00885 0.00497 0.03252 0.04353 0.04597 0.04873 0.06561 0.07738 0.08728 0.09015 0.10918 0.11520 0.12351 0.13492 0.14392 0.14776 0.15285 0.15938 0.16456 0.16522 0.16984 0.18509 0.18975 0.19705 0.20186 0.20989 0.21360 0.22581 0.25588 0.27194 0.27430 0.27749 0.30159 0.30666 0.33411 0.34555 0.36293 0.37335 0.37703 0.39784 0.41484 0.42773 0.43242 0.44305 0.45274 0.45841 0.46921 0.47490 0.47950 0.49189 0.49214 0.50053 0.51452 0.51712 0.52985 0.53800 0.55497 0.55998 0.57245 0.57938 0.58520 0.59346 0.59682 0.60741 0.60964 0.61969 0.62548 0.63304 0.65322 0.65578 0.65675 0.66072 0.66259 0.66318 0.66618 0.67219 0.68016 0.68499 0.68739 0.69908 0.70545 0.70852 0.71463 0.72045 0.72629 0.73637 0.73809 0.74401 0.75191 0.76161 0.77796 0.78196 0.79010 0.80774 0.81983 0.82319 0.83839 0.84403 0.85752 0.87110 0.88211 0.88764 0.88906 0.89892 0.91184 0.91608 0.92019 0.92120 0.92734 0.93860 0.94298 0.95684 0.96409 0.97673 0.98285 1.00626 1.02010 1.02605 1.03633 1.05321 1.07018 1.07966 1.08640 1.10795 1.12569 1.13734 1.14157 1.14754 1.15495 1.16764 1.18613 1.20364 1.20815 1.21046 1.24989 1.26332 1.28043 1.28796 1.31912 1.34370 1.35840 1.36502 1.39611 1.41539 1.44486 1.45125 1.48585 1.49865 1.50284 1.51477 1.52291 1.54924 1.55108 1.56091 1.56309 1.57121 1.58558 1.59576 1.61026 1.61491 1.62174 1.63718 1.66417 1.68788 1.70232 1.73087 1.74099 1.75289 1.75815 1.77979 1.78756 1.81616 1.82184 1.82989 1.84204 1.85609 1.86740 1.87179 1.88287 1.90066 1.90978 1.91887 1.94748 1.95502 1.98433 2.00427 2.00865 2.01842 2.02273 2.03129 2.05036 2.06982 2.12521 2.13503 2.14065 2.15508 2.17045 2.17743 2.18504 2.18989 2.20896 2.21804 2.22610 2.23724 2.26635 2.28585 2.30455 2.31908 2.34764 2.35026 2.35622 2.37200 2.37309 2.38005 2.38722 2.39678 2.40217 2.41613 2.42642 2.44432 2.45268 2.48590 2.51774 2.55918 2.57147 2.60152 2.62936 2.67096 2.67401 2.70154 2.72474 2.74442 2.76221 2.76720 2.81024 2.83748 2.86166 2.87515 2.90953 2.95508 2.98335 2.98727 2.99181 3.01848 3.04211 3.05018 3.40517 51.41287 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H S H S H C H H H -0.212835 0.100125 -0.102799 -0.145160 -0.010791 0.071759 0.081139 0.036607 0.050916 0.027754 0.020691 0.077477 0.045178 0.100070 -0.056271 0.026070 -0.085712 -0.305361 -0.328230 -0.272247 0.204882 0.064295 0.068596 0.020956 0.070268 0.053374 0.070070 0.084416 0.082176 0.084523 0.078064 -0.00000 -1.1556 -0.1152 1.1381 1.6260 -82.1788 -143.8890 -137.9493 7.6483 -4.6228 -10.9813 39.1602 -22.5500 -16.6103 7.6483 -4.6228 -10.9813 412.6081 -18.8438 -0.9327 -6.6442 -53.4459 20.3850 4.3929 5.8406 -10.1990 -18.4924 -4849.9229 -2140.9741 -1043.7150 176.8894 -39.6440 103.2650 -30.1454 -15.7502 -23.5741 -1440.7528 -1305.1603 -516.4101 13.3610 17.8803 6.5513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.5697 AuxInfo=1/1/N:5,4,6,2,14,3,15,1,26,24;28,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSHSHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s2;s1;s24;s3;s26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.706904 0.000000 3.283561 3.946942 0.000000 2.591452 1.471601 3.313347 0.000000 4.525632 5.235596 1.342482 4.526411 0.000000 3.025590 2.449240 2.679241 1.466701 3.644719 0.000000 1.096348 2.249794 3.041185 2.781315 4.311548 3.381863 0.000000 2.266607 1.098612 4.583460 2.158633 5.779902 2.727983 3.112588 0.000000 2.965696 2.172038 3.206620 1.096511 4.422077 2.171133 2.726091 3.097035 0.000000 4.961971 5.650627 2.116668 4.992716 1.092529 3.865126 4.962847 6.010631 5.094064 0.000000 5.328176 6.061655 2.133322 5.288141 1.092215 4.544059 4.932514 6.706662 4.991090 1.868324 0.000000 3.964972 3.439751 2.658509 2.186133 3.344136 1.099004 4.127361 3.791193 2.498905 3.570985 4.119963 0.000000 3.424660 2.728829 3.519311 2.146122 4.343515 1.097303 4.051385 2.547382 3.087819 4.316849 5.328988 1.817499 0.000000 1.425600 2.383072 2.598033 2.755912 3.643748 2.426451 2.142786 2.598088 3.327954 3.831767 4.606557 3.307080 2.663812 0.000000 2.527248 3.038348 1.506858 2.651346 2.450166 1.762547 2.815608 3.391548 3.056210 2.642247 3.469410 2.245102 2.288770 1.424903 0.000000 3.427843 3.885012 2.118537 3.480664 2.489007 2.259435 3.849318 3.996497 3.999915 2.202127 3.580308 2.530019 2.390617 2.089440 1.096790 0.000000 4.434569 2.839009 5.196978 2.077946 6.263454 2.827405 4.719564 2.978886 2.559099 6.618306 6.989884 3.170003 2.941089 4.612170 4.483270 5.055206 0.000000 5.324653 4.026402 5.533577 3.050727 6.558703 4.042468 5.116070 4.666657 2.566132 7.202354 6.970130 3.997162 4.658456 5.764403 5.431415 6.203706 2.302507 0.000000 4.657091 3.256297 5.859845 3.182062 6.815404 3.233878 5.399976 2.566333 4.169794 6.833694 7.760575 3.874473 2.517085 4.476479 4.639061 4.840737 2.336873 4.639312 0.000000 7.533238 5.850334 8.286299 5.284614 9.224498 5.840537 7.849172 5.713649 5.615836 9.489642 9.893110 5.931914 5.673539 7.721979 7.577789 7.975344 3.207251 3.952453 3.958174 0.000000 6.406543 4.737697 7.164406 4.132008 8.139237 4.727868 6.715887 4.660163 4.494119 8.429825 8.826301 4.877125 4.620426 6.592568 6.452464 6.895718 2.054479 3.092438 3.100171 1.152784 0.000000 2.139388 2.874381 3.501516 3.437793 4.355590 2.958700 3.074672 2.649066 4.204909 4.293832 5.382555 3.883086 2.771420 1.098104 2.151532 2.328621 5.007593 6.485951 4.327570 7.937088 6.854027 0.000000 2.217063 1.100559 4.717609 2.176775 6.048850 3.433939 2.460530 1.808040 2.495812 6.573816 6.777807 4.329448 3.774663 3.288305 4.011901 4.928631 3.130544 3.925816 3.856649 5.879231 4.826112 3.798808 0.000000 1.799322 2.862020 4.913514 4.156860 6.044301 4.636600 2.450573 2.943643 4.604540 6.366660 6.842405 5.654535 4.759818 2.702693 4.080442 4.767831 5.672064 6.719212 5.457028 8.510313 7.454549 2.766390 2.955952 0.000000 2.355547 2.714224 5.616433 4.128324 6.863308 4.976292 2.795845 2.857697 4.496971 7.291301 7.617298 5.997875 5.132831 3.572538 4.834774 5.637022 5.314858 6.224749 5.321086 7.917887 6.923029 3.747134 2.320898 1.340678 0.000000 3.323603 3.889962 1.763635 3.291130 2.736135 3.410911 2.559445 4.832015 2.660909 3.743570 2.933441 3.435943 4.447631 3.395148 2.814710 3.732102 5.148092 4.835207 6.373261 8.204190 7.091543 4.479793 4.281021 4.941792 5.327965 0.000000 4.514081 5.222176 2.319153 4.579164 2.644669 4.517788 3.713529 6.141188 3.909211 3.733284 2.322661 4.332497 5.539206 4.449697 3.723831 4.435125 6.359250 5.834078 7.611253 9.326407 8.240665 5.488507 5.601206 6.019836 6.497677 1.340333 0.000000 8.964416 7.272201 9.711572 6.738610 10.613542 7.262300 9.285532 7.087934 7.044422 10.853688 11.262390 7.304763 7.047599 9.155695 9.007607 9.362824 4.661421 5.199533 5.207530 1.454193 2.606974 9.328402 7.251265 9.874011 9.226192 9.620341 10.714882 0.000000 9.462747 7.782980 10.093460 7.172117 10.992046 7.786129 9.670102 7.732157 7.320343 11.312711 11.557476 7.751498 7.705236 9.730393 9.527970 9.950535 5.135041 5.187796 6.048496 2.098882 3.152748 10.004125 7.676330 10.435752 9.732100 9.846082 10.882087 1.097994 0.000000 9.228810 7.524482 10.302756 7.194361 11.269285 7.793519 9.612123 7.243475 7.570787 11.498017 11.968410 7.967691 7.505008 9.496154 9.500250 9.869806 5.142567 5.849745 5.411425 2.099206 3.154996 9.592323 7.423344 9.955580 9.228903 10.204307 11.360389 1.098030 1.789304 0.000000 9.475930 7.815000 9.995908 7.192789 10.797410 7.513153 9.846821 7.566346 7.559444 10.946889 11.456915 7.466283 7.211644 9.512936 9.266927 9.503832 5.140881 5.832382 5.435168 2.099015 3.154477 9.627833 7.926572 10.441101 9.899367 10.063309 11.118950 1.098042 1.789118 1.787270 0.000000 C10H15Cl2NPdS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.5697 AuxInfo=1/1/N:5,4,6,2,14,3,15,1,26,24;28,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSHSHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s2;s1;s24;s3;s26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4306068 0.1593168 0.1395545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1549864793. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 2.15D-14 1.04D-09 XBig12= 1.42D-01 9.62D-02. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.15D-14 1.04D-09 XBig12= 2.26D-02 4.18D-02. 90 vectors produced by pass 2 Test12= 2.15D-14 1.04D-09 XBig12= 6.51D-04 6.11D-03. 90 vectors produced by pass 3 Test12= 2.15D-14 1.04D-09 XBig12= 7.14D-06 4.55D-04. 90 vectors produced by pass 4 Test12= 2.15D-14 1.04D-09 XBig12= 4.57D-08 3.65D-05. 90 vectors produced by pass 5 Test12= 2.15D-14 1.04D-09 XBig12= 1.69D-10 1.96D-06. 74 vectors produced by pass 6 Test12= 2.15D-14 1.04D-09 XBig12= 5.60D-13 7.97D-08. 16 vectors produced by pass 7 Test12= 2.15D-14 1.04D-09 XBig12= 1.79D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 630 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 6 6 1 1 1 1 1 1 1 6 6 1 46 17 17 6 7 1 1 16 1 16 1 6 1 1 1 0.000039877 0.000802106 0.000289328 -0.000083350 -0.000451306 -0.001209227 -0.000021991 0.000019487 -0.000595545 -0.001286616 -0.000609880 0.000668370 -0.000143219 0.000135853 0.000056215 0.002189807 0.000266895 0.001334860 -0.000418889 -0.000132063 0.000372124 -0.000314338 -0.000109206 0.000232247 -0.000116174 0.000185226 0.000126330 0.000132940 -0.000050132 0.000008346 -0.000061644 0.000051456 0.000075052 -0.000688050 -0.000327851 -0.000139014 0.000168173 -0.000014276 -0.000071127 0.000465781 -0.000784802 0.000917100 -0.002156276 0.000472467 -0.003065489 0.001660357 -0.000454534 0.000082618 0.000108185 0.000682057 0.001224867 -0.000120671 -0.000166866 -0.000107861 0.000216533 0.000011578 -0.000150777 -0.000210512 -0.000410553 -0.004388687 0.000050514 0.000205057 0.000645017 -0.000181051 0.000105600 -0.000248755 0.000283367 0.000422180 0.000149540 -0.000085697 -0.000242030 -0.000292253 -0.000011832 -0.000176353 0.000138713 0.000107846 0.000781210 0.000336412 0.000426903 -0.000186117 0.000370342 0.000326409 -0.001317158 0.004033800 0.000153725 -0.000235415 -0.000536108 -0.001434490 0.000595020 0.000707688 0.001004382 0.000932351 -0.000964129 0.004388687 0.000927327 9 -2287.21440531 PT70164.800S 2022-04-26T09:18:47.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 24 26 28 C C C C C C C C Pd Cl Cl C N S S C -0.131695 0.205328 -0.102799 -0.094244 0.037653 0.194414 0.164365 -0.030202 -0.085712 -0.305361 -0.328230 -0.272247 0.204882 0.091224 0.123444 0.329179 -0.00000 -100.23205 -100.22501 -87.79957 -87.79069 -14.14534 -10.13701 -10.12848 -10.12338 -10.11786 -10.11681 -10.11648 -10.09312 -10.09212 -10.07167 -10.05172 -9.07660 -9.06981 -7.73711 -7.72892 -7.10073 -7.09461 -7.09257 -7.09251 -7.08545 -7.08531 -5.93421 -5.92776 -5.92630 -5.92022 -5.91883 -5.90976 -3.39814 -2.13274 -2.12976 -2.09522 -0.97260 -0.93745 -0.88137 -0.83192 -0.82708 -0.81238 -0.76526 -0.74680 -0.74081 -0.73039 -0.69010 -0.65410 -0.62060 -0.59088 -0.57324 -0.56073 -0.52902 -0.52497 -0.51885 -0.51859 -0.51537 -0.49892 -0.48975 -0.48122 -0.46850 -0.44458 -0.43432 -0.43214 -0.41624 -0.41308 -0.40358 -0.39694 -0.39491 -0.37956 -0.37334 -0.36633 -0.33592 -0.32856 -0.31534 -0.30111 -0.29271 -0.28836 -0.28007 -0.27520 -0.27051 -0.26029 -0.24719 -0.23716 -0.09947 -0.00873 0.00891 0.03302 0.04262 0.04391 0.04725 0.06557 0.07689 0.08836 0.08994 0.10956 0.11616 0.12492 0.13540 0.14429 0.14859 0.15097 0.15958 0.16359 0.16610 0.16774 0.18619 0.19033 0.19632 0.20268 0.20952 0.21312 0.22764 0.25628 0.27293 0.27303 0.27766 0.30221 0.30759 0.33316 0.34781 0.36377 0.37093 0.37713 0.39599 0.41310 0.42795 0.43347 0.44498 0.45325 0.45855 0.47069 0.47322 0.48042 0.49150 0.49465 0.50101 0.51676 0.51879 0.52772 0.53922 0.55456 0.55817 0.57202 0.57965 0.58646 0.59482 0.59798 0.60605 0.61051 0.62079 0.62491 0.63195 0.65266 0.65626 0.65699 0.66130 0.66241 0.66311 0.66615 0.67275 0.67984 0.68586 0.68839 0.69871 0.70596 0.70886 0.71284 0.72018 0.72656 0.73578 0.73957 0.74419 0.75356 0.76245 0.77732 0.78212 0.78987 0.80864 0.81915 0.82278 0.83660 0.84607 0.85737 0.87098 0.88130 0.88720 0.89025 0.89842 0.91171 0.91631 0.92012 0.92026 0.92781 0.93795 0.94366 0.95457 0.96301 0.97732 0.98137 1.00998 1.02378 1.03522 1.04145 1.05288 1.05488 1.08053 1.08850 1.10829 1.12423 1.13735 1.14636 1.14890 1.15690 1.16575 1.17869 1.20351 1.20999 1.21250 1.25318 1.26450 1.28388 1.28693 1.31793 1.34443 1.36056 1.36634 1.39840 1.41568 1.44110 1.45266 1.48290 1.49853 1.50332 1.51614 1.52367 1.54715 1.55595 1.56208 1.56650 1.57232 1.58446 1.59610 1.60387 1.61672 1.62277 1.63491 1.65874 1.68591 1.70607 1.73052 1.74180 1.75510 1.75556 1.77832 1.78917 1.81624 1.82396 1.82901 1.84493 1.85621 1.86909 1.87141 1.88676 1.90347 1.90570 1.91929 1.94930 1.95403 1.98397 2.00585 2.01077 2.01675 2.02474 2.03141 2.05168 2.06721 2.12832 2.13387 2.14363 2.15636 2.17201 2.17734 2.18669 2.19395 2.21099 2.21620 2.22610 2.23517 2.26847 2.28259 2.30449 2.32140 2.34566 2.35427 2.35515 2.37183 2.37285 2.38174 2.38487 2.39662 2.40183 2.41692 2.42579 2.44307 2.45239 2.48917 2.51724 2.56210 2.57188 2.59857 2.63059 2.66992 2.67463 2.70285 2.72624 2.75314 2.75481 2.76824 2.81298 2.83747 2.86242 2.87634 2.91108 2.95435 2.98110 2.98722 2.99241 3.01987 3.04285 3.05312 3.40583 51.41355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H S H S H C H H H -0.214055 0.095374 -0.100556 -0.143298 -0.013413 0.079923 0.082168 0.038324 0.051362 0.026924 0.019291 0.075083 0.043933 0.102556 -0.064440 0.025550 -0.086203 -0.304008 -0.329403 -0.273815 0.206119 0.063895 0.069481 0.024949 0.069938 0.054591 0.069496 0.085564 0.083340 0.080688 0.080640 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 358.434 -15.169 271.955 -32.247 11.808 262.602 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0264 -0.0170 1.3508 1.6966 -83.1276 -143.3520 -137.9240 7.6071 -3.3068 -11.0636 38.3403 -21.8842 -16.4561 7.6071 -3.3068 -11.0636 419.2767 -20.3706 -1.3529 -7.7179 -49.7435 25.7622 4.0840 6.3333 -11.1702 -17.7432 -4886.3112 -2122.1115 -1049.4228 178.3394 -6.2454 116.2002 -26.9878 -6.2299 -26.1956 -1433.9210 -1309.9032 -514.8251 9.1717 14.1871 -5.0475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2287.2144053 5.145E-9 7.759E-7 28.5376513,-13.7870155,-14.7506358,5.5377612,-2.2232788,-8.5162114 C01 [X(C10H15Cl2N1Pd1S2)] -0.3972608 -0.0845355 0.5297243 -0.000000684 -0.000000658 0.000000406 -0.000000328 -0.000000109 -0.000000266 0.000000516 -0.000000683 0.000000996 -0.000000526 -0.000000148 -0.000000011 0.000000764 -0.000000459 0.000001294 0.000000431 0.000000199 0.000000391 -0.000000443 -0.000000936 0.000000475 -0.000000558 -0.000000048 -0.000000298 0.000000098 -0.000000394 0.000000216 0.000001053 -0.000000404 0.000001339 0.000000921 -0.000000778 0.000001624 0.000000410 0.000000050 0.000000191 0.000000368 0.000000231 0.000000099 -0.000000014 -0.000000442 0.000000388 0.000000069 -0.000000164 0.000000577 0.000000853 -0.000000137 0.000000670 0.000000055 0.000000582 -0.000000609 -0.000000193 0.000000119 -0.000000203 0.000000070 0.000000656 -0.000000694 -0.000000373 0.000000882 -0.000001034 -0.000000052 0.000000794 -0.000001121 0.000000165 -0.000000291 0.000000268 -0.000000889 -0.000000411 -0.000000251 -0.000000972 -0.000000796 0.000000038 -0.000001212 -0.000000700 -0.000000199 0.000000291 -0.000000932 0.000001125 0.000000128 -0.000001040 0.000001378 0.000000074 0.000001250 -0.000000830 -0.000000046 0.000001954 -0.000001967 -0.000000524 0.000001375 -0.000002472 0.000000545 0.000001436 -0.000001520 375.5697 AuxInfo=1/1/N:5,4,6,2,14,3,15,1,26,24;28,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSHSHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s2;s1;s24;s3;s26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C5-83 YAHMED kys ES64L-G16RevA.03 87 C1[X(C10H15Cl2NPdS2)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.5697 AuxInfo=1/1/N:5,4,6,2,14,3,15,1,26,24;28,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSHSHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s2;s1;s24;s3;s26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; kys Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 24 26 28 28 28 2 7 14 24 4 8 23 5 15 26 6 9 17 10 11 12 13 15 15 22 16 18 19 21 21 28 25 27 29 30 31 1.7069 1.0963 1.4256 1.7993 1.4716 1.0986 1.1006 1.3425 1.5069 1.7636 1.4667 1.0965 2.0779 1.0925 1.0922 1.099 1.0973 1.7625 1.4249 1.0981 1.0968 2.3025 2.3369 2.0545 1.1528 1.4542 1.3407 1.3403 1.098 1.098 1.098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 4 12 12 13 1 1 15 3 3 3 6 6 14 4 4 18 19 1 3 20 20 20 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 24 26 28 28 28 28 28 28 7 14 24 14 24 24 4 8 23 8 23 23 15 26 26 6 9 17 9 17 17 10 11 11 12 13 15 13 15 15 15 22 22 6 14 16 14 16 16 18 19 21 21 25 27 29 30 31 30 31 31 104.6419 98.6647 109.3977 115.7334 113.3822 113.3659 109.011 105.7344 102.1477 113.4576 114.8553 110.6005 118.4986 122.9242 118.5665 112.9315 114.7242 104.9381 115.018 104.49 103.0477 120.4002 122.0427 117.5567 116.137 112.8619 110.0415 111.6906 100.8026 103.8786 124.8975 115.3161 116.4301 109.8209 124.7677 107.8761 98.5959 101.874 111.2423 88.1288 92.0457 90.2468 89.5775 96.1113 95.7246 109.8632 109.887 109.871 109.1337 109.116 108.9474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 4 18 21 17 4 18 21 17 17 17 20 21 17 17 20 21 21 19 28 20 21 19 28 20 19 21 18 18 19 21 18 18 -1 -1 -1 -1 -2 -2 -2 -2 181.6233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8243 179.8247 179.6791 180.1226 179.4061 180.0358 180.0912 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 14 14 14 24 24 24 2 2 7 7 24 24 2 7 14 1 1 1 8 8 8 23 23 23 15 15 26 26 5 5 5 26 26 26 5 15 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 2 2 2 6 6 6 9 9 9 4 4 4 12 12 12 13 13 13 1 1 1 22 22 22 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 24 24 24 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 26 26 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 28 28 28 28 28 28 4 8 23 4 8 23 4 8 23 15 22 15 22 15 22 25 25 25 6 9 17 6 9 17 6 9 17 10 11 10 11 6 14 16 6 14 16 27 27 12 13 15 12 13 15 12 13 15 18 19 18 19 18 19 29 30 31 29 30 31 29 30 31 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 29 30 31 29 30 31 -61.8257 175.8646 60.1071 57.7618 -64.5479 179.6945 176.3807 54.071 -61.6866 -71.9606 86.5241 38.9736 -162.5417 172.4571 -29.0582 39.8173 -76.5553 148.85 -62.2485 72.2056 -175.4554 55.2788 -170.2671 -57.9281 -176.1332 -41.6791 70.6598 1.5492 -178.6917 -179.6574 0.1016 114.2556 -129.4097 4.0089 -64.5911 51.7435 -174.8378 10.5025 -170.705 172.2569 -56.9231 58.6017 37.942 168.7619 -75.7133 -74.2634 56.5565 172.0813 -119.4736 59.9318 121.4842 -59.1104 0.9361 -179.6585 -117.9 1.9447 122.334 122.4617 -117.6935 2.6958 2.1849 122.0296 -117.5811 80.6188 -51.2581 -165.226 -42.5411 -174.418 71.6141 -158.3087 69.8144 -44.1535 -53.3895 68.1037 174.485 148.34 -90.1668 16.2145 1.2595 121.2903 -118.6852 -178.1465 -58.1156 61.9089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01261 0.00000 0.00072 0.00228 0.00311 0.00346 0.00520 0.00691 0.01021 0.01257 0.01286 0.01431 0.02025 0.02115 0.02182 0.02248 0.02439 0.02502 0.02654 0.02847 0.02996 0.03414 0.03485 0.03651 0.03719 0.04039 0.04348 0.04485 0.04640 0.04848 0.05250 0.05451 0.06020 0.06299 0.06553 0.07456 0.08143 0.08194 0.09087 0.09568 0.09654 0.09859 0.10302 0.10757 0.10836 0.10964 0.11657 0.11770 0.12034 0.12074 0.12231 0.12749 0.14220 0.14295 0.15172 0.15276 0.15620 0.16252 0.19218 0.20152 0.24995 0.25553 0.26376 0.28112 0.28305 0.30172 0.31259 0.33358 0.34906 0.35039 0.35335 0.35400 0.35466 0.35532 0.35660 0.35693 0.35716 0.35839 0.35982 0.36967 0.37173 0.37540 0.37615 0.40525 0.45104 0.63431 1.36151 R18 R1 D36 D33 A20 1 -0.47084 0.32283 0.22986 0.20999 0.17759 D47 A18 D15 D43 D17 Angle between quadratic step and forces= 84.43 degrees. 1 2 3 0.01766376 0.00059321 0.00000047 0.00057494 0.00000100 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.22558 2.07180 2.69399 3.40023 2.78092 2.07608 2.07975 2.53692 2.84755 3.33279 2.77166 2.07211 3.92675 2.06458 2.06399 2.07682 2.07360 3.33073 2.69268 2.07512 2.07263 4.35111 4.41605 3.88240 2.17845 2.74803 2.53351 2.53286 2.07491 2.07498 2.07500 1.82634 1.72202 1.90935 2.01993 1.97889 1.97861 1.90260 1.84541 1.78281 1.98021 2.00460 1.93034 2.06819 2.14543 2.06938 1.97103 2.00232 1.83151 2.00744 1.82369 1.79852 2.10138 2.13005 2.05175 2.02697 1.96981 1.92059 1.94937 1.75934 1.81302 2.17987 2.01265 2.03209 1.91674 2.17761 1.88279 1.72082 1.77804 1.94155 1.53814 1.60650 1.57510 1.56342 1.67746 1.67071 1.91748 1.91789 1.91761 1.90474 1.90443 1.90149 3.16992 3.13853 3.13853 3.13599 3.14373 3.13123 3.14222 3.14318 -1.07906 3.06942 1.04907 1.00813 -1.12657 3.13626 3.07842 0.94372 -1.07663 -1.25595 1.51013 0.68022 -2.83689 3.00994 -0.50716 0.69494 -1.33614 2.59792 -1.08644 1.26023 -3.06227 0.96480 -2.97172 -1.01104 -3.07411 -0.72744 1.23325 0.02704 -3.11876 -3.13561 0.00177 1.99414 -2.25863 0.06997 -1.12733 0.90310 -3.05150 0.18330 -2.97936 3.00645 -0.99350 1.02279 0.66221 2.94545 -1.32145 -1.29614 0.98710 3.00339 -2.08521 1.04601 2.12030 -1.03167 0.01634 -3.13563 -2.05774 0.03394 2.13513 2.13736 -2.05414 0.04705 0.03813 2.12982 -2.05218 1.40706 -0.89462 -2.88374 -0.74248 -3.04417 1.24990 -2.76301 1.21849 -0.77062 -0.93182 1.18863 3.04534 2.58902 -1.57371 0.28300 0.02198 2.11692 -2.07145 -3.10924 -1.01431 1.08051 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00011 -0.00001 0.00010 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00007 0.00001 -0.00005 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00012 -0.00014 0.00028 -0.00030 0.00003 -0.00001 -0.00000 0.00002 0.00005 0.00007 -0.00009 -0.00003 -0.00030 -0.00012 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 0.00004 0.00002 0.00005 0.00003 0.00002 0.00000 0.00015 0.00017 0.00018 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00006 0.00001 -0.00001 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00035 -0.00041 -0.00031 -0.00035 -0.00040 -0.00030 -0.00022 -0.00023 0.00003 0.00006 0.00009 0.00003 0.00007 0.00009 -0.00004 -0.00001 0.00002 0.00027 0.00018 0.00028 0.00019 0.00024 0.00015 0.06936 0.07026 0.07022 0.06938 0.07029 0.07025 0.06929 0.07019 0.07015 -0.00007 -0.00010 -0.00009 -0.00005 -0.00008 -0.00007 -0.00005 -0.00007 -0.00007 0.00010 0.00004 -0.00000 0.00012 0.00006 0.00001 0.06930 0.06987 0.06983 0.06939 0.06996 0.06992 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00011 -0.00001 0.00010 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00007 0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00012 -0.00014 0.00028 -0.00030 0.00003 -0.00000 -0.00000 0.00002 0.00005 0.00007 -0.00009 -0.00003 -0.00030 -0.00012 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 0.00004 0.00002 0.00005 0.00003 0.00002 0.00000 0.00015 0.00017 0.00018 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00006 0.00001 -0.00001 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00035 -0.00041 -0.00031 -0.00035 -0.00040 -0.00030 -0.00022 -0.00023 0.00003 0.00006 0.00009 0.00003 0.00007 0.00009 -0.00004 -0.00001 0.00002 0.00027 0.00018 0.00028 0.00019 0.00024 0.00015 0.06936 0.07027 0.07022 0.06938 0.07029 0.07024 0.06929 0.07020 0.07015 -0.00007 -0.00010 -0.00009 -0.00005 -0.00008 -0.00007 -0.00005 -0.00007 -0.00007 0.00010 0.00004 -0.00000 0.00012 0.00006 0.00001 0.06930 0.06987 0.06984 0.06939 0.06995 0.06992 3.22561 2.07180 2.69399 3.40022 2.78092 2.07608 2.07975 2.53693 2.84754 3.33278 2.77165 2.07211 3.92675 2.06458 2.06399 2.07681 2.07360 3.33079 2.69266 2.07512 2.07263 4.35111 4.41606 3.88239 2.17845 2.74803 2.53351 2.53286 2.07490 2.07496 2.07501 1.82634 1.72205 1.90935 2.01994 1.97888 1.97860 1.90261 1.84539 1.78282 1.98020 2.00461 1.93035 2.06818 2.14543 2.06939 1.97102 2.00232 1.83141 2.00743 1.82380 1.79854 2.10138 2.13005 2.05175 2.02698 1.96983 1.92057 1.94937 1.75930 1.81304 2.17990 2.01264 2.03206 1.91670 2.17767 1.88280 1.72077 1.77801 1.94156 1.53813 1.60651 1.57511 1.56341 1.67746 1.67070 1.91748 1.91802 1.91747 1.90502 1.90413 1.90152 3.16992 3.13852 3.13855 3.13604 3.14381 3.13114 3.14219 3.14288 -1.07918 3.06932 1.04897 1.00803 -1.12665 3.13618 3.07833 0.94364 -1.07671 -1.25591 1.51015 0.68027 -2.83686 3.00997 -0.50716 0.69509 -1.33598 2.59810 -1.08642 1.26024 -3.06231 0.96479 -2.97174 -1.01110 -3.07410 -0.72745 1.23320 0.02703 -3.11875 -3.13563 0.00177 1.99378 -2.25904 0.06966 -1.12767 0.90269 -3.05180 0.18308 -2.97959 3.00648 -0.99343 1.02288 0.66225 2.94552 -1.32135 -1.29618 0.98709 3.00340 -2.08494 1.04619 2.12058 -1.03148 0.01657 -3.13548 -1.98838 0.10421 2.20535 2.20674 -1.98385 0.11729 0.10742 2.20001 -1.98203 1.40699 -0.89472 -2.88383 -0.74253 -3.04425 1.24983 -2.76305 1.21842 -0.77069 -0.93172 1.18868 3.04533 2.58914 -1.57365 0.28301 0.09128 2.18678 -2.00161 -3.03985 -0.94435 1.15044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.132425 0.017660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.994773e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 24 26 28 28 28 2 7 14 24 4 8 23 5 15 26 6 9 17 10 11 12 13 15 15 22 16 18 19 21 21 28 25 27 29 30 31 1.7069 1.0963 1.4256 1.7993 1.4716 1.0986 1.1006 1.3425 1.5069 1.7636 1.4667 1.0965 2.0779 1.0925 1.0922 1.099 1.0973 1.7625 1.4249 1.0981 1.0968 2.3025 2.3369 2.0545 1.1528 1.4542 1.3407 1.3403 1.098 1.098 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 4 12 12 13 1 1 15 3 3 3 6 6 14 4 4 18 19 1 3 20 20 20 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 24 26 28 28 28 28 28 28 7 14 24 14 24 24 4 8 23 8 23 23 15 26 26 6 9 17 9 17 17 10 11 11 12 13 15 13 15 15 15 22 22 6 14 16 14 16 16 18 19 21 21 25 27 29 30 31 30 31 31 104.6419 98.6647 109.3977 115.7334 113.3822 113.3659 109.011 105.7344 102.1477 113.4576 114.8553 110.6005 118.4986 122.9242 118.5665 112.9315 114.7242 104.9381 115.018 104.49 103.0477 120.4002 122.0427 117.5567 116.137 112.8619 110.0415 111.6906 100.8026 103.8786 124.8975 115.3161 116.4301 109.8209 124.7677 107.8761 98.5959 101.874 111.2423 88.1288 92.0457 90.2468 89.5775 96.1113 95.7246 109.8632 109.887 109.871 109.1337 109.116 108.9474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 28 20 21 19 28 19 21 18 18 19 21 18 -1 -1 -1 -1 -2 -2 -2 181.6233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8243 179.8247 179.6791 180.1226 179.4061 180.0358 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 7 14 14 14 24 24 24 2 2 7 7 24 24 2 7 14 1 1 1 8 8 8 23 23 23 15 15 26 26 5 5 5 26 26 26 5 15 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 2 2 2 6 6 6 9 9 9 4 4 4 12 12 12 13 13 13 1 1 1 22 22 22 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 24 24 24 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 26 26 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 28 28 28 28 28 4 8 23 4 8 23 4 8 23 15 22 15 22 15 22 25 25 25 6 9 17 6 9 17 6 9 17 10 11 10 11 6 14 16 6 14 16 27 27 12 13 15 12 13 15 12 13 15 18 19 18 19 18 19 29 30 31 29 30 31 29 30 31 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 29 30 31 29 30 -61.8257 175.8646 60.1071 57.7618 -64.5479 179.6945 176.3807 54.071 -61.6866 -71.9606 86.5241 38.9736 -162.5417 172.4571 -29.0582 39.8173 -76.5553 148.85 -62.2485 72.2056 -175.4554 55.2788 -170.2671 -57.9281 -176.1332 -41.6791 70.6598 1.5492 -178.6917 -179.6574 0.1016 114.2556 -129.4097 4.0089 -64.5911 51.7435 -174.8378 10.5025 -170.705 172.2569 -56.9231 58.6017 37.942 168.7619 -75.7133 -74.2634 56.5565 172.0813 -119.4736 59.9318 121.4842 -59.1104 0.9361 -179.6585 -117.9 1.9447 122.334 122.4617 -117.6935 2.6958 2.1849 122.0296 -117.5811 80.6188 -51.2581 -165.226 -42.5411 -174.418 71.6141 -158.3087 69.8144 -44.1535 -53.3895 68.1037 174.485 148.34 -90.1668 16.2145 1.2595 121.2903 -118.6852 -178.1465 -58.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 352 A 332 A 332 593 352 83 83 1792.1782677398 31 31 31 1.00e+00 60 F 0.000000 1.706904 0.000000 3.283561 3.946942 0.000000 2.591452 1.471601 3.313347 0.000000 4.525632 5.235596 1.342482 4.526411 0.000000 3.025590 2.449240 2.679241 1.466701 3.644719 0.000000 1.096348 2.249794 3.041185 2.781315 4.311548 3.381863 0.000000 2.266607 1.098612 4.583460 2.158633 5.779902 2.727983 3.112588 0.000000 2.965696 2.172038 3.206620 1.096511 4.422077 2.171133 2.726091 3.097035 0.000000 4.961971 5.650627 2.116668 4.992716 1.092529 3.865126 4.962847 6.010631 5.094064 0.000000 5.328176 6.061655 2.133322 5.288141 1.092215 4.544059 4.932514 6.706662 4.991090 1.868324 0.000000 3.964972 3.439751 2.658509 2.186133 3.344136 1.099004 4.127361 3.791193 2.498905 3.570985 4.119963 0.000000 3.424660 2.728829 3.519311 2.146122 4.343515 1.097303 4.051385 2.547382 3.087819 4.316849 5.328988 1.817499 0.000000 1.425600 2.383072 2.598033 2.755912 3.643748 2.426451 2.142786 2.598088 3.327954 3.831767 4.606557 3.307080 2.663812 0.000000 2.527248 3.038348 1.506858 2.651346 2.450166 1.762547 2.815608 3.391548 3.056210 2.642247 3.469410 2.245102 2.288770 1.424903 0.000000 3.427843 3.885012 2.118537 3.480664 2.489007 2.259435 3.849318 3.996497 3.999915 2.202127 3.580308 2.530019 2.390617 2.089440 1.096790 0.000000 4.434569 2.839009 5.196978 2.077946 6.263454 2.827405 4.719564 2.978886 2.559099 6.618306 6.989884 3.170003 2.941089 4.612170 4.483270 5.055206 0.000000 5.324653 4.026402 5.533577 3.050727 6.558703 4.042468 5.116070 4.666657 2.566132 7.202354 6.970130 3.997162 4.658456 5.764403 5.431415 6.203706 2.302507 0.000000 4.657091 3.256297 5.859845 3.182062 6.815404 3.233878 5.399976 2.566333 4.169794 6.833694 7.760575 3.874473 2.517085 4.476479 4.639061 4.840737 2.336873 4.639312 0.000000 7.533238 5.850334 8.286299 5.284614 9.224498 5.840537 7.849172 5.713649 5.615836 9.489642 9.893110 5.931914 5.673539 7.721979 7.577789 7.975344 3.207251 3.952453 3.958174 0.000000 6.406543 4.737697 7.164406 4.132008 8.139237 4.727868 6.715887 4.660163 4.494119 8.429825 8.826301 4.877125 4.620426 6.592568 6.452464 6.895718 2.054479 3.092438 3.100171 1.152784 0.000000 2.139388 2.874381 3.501516 3.437793 4.355590 2.958700 3.074672 2.649066 4.204909 4.293832 5.382555 3.883086 2.771420 1.098104 2.151532 2.328621 5.007593 6.485951 4.327570 7.937088 6.854027 0.000000 2.217063 1.100559 4.717609 2.176775 6.048850 3.433939 2.460530 1.808040 2.495812 6.573816 6.777807 4.329448 3.774663 3.288305 4.011901 4.928631 3.130544 3.925816 3.856649 5.879231 4.826112 3.798808 0.000000 1.799322 2.862020 4.913514 4.156860 6.044301 4.636600 2.450573 2.943643 4.604540 6.366660 6.842405 5.654535 4.759818 2.702693 4.080442 4.767831 5.672064 6.719212 5.457028 8.510313 7.454549 2.766390 2.955952 0.000000 2.355547 2.714224 5.616433 4.128324 6.863308 4.976292 2.795845 2.857697 4.496971 7.291301 7.617298 5.997875 5.132831 3.572538 4.834774 5.637022 5.314858 6.224749 5.321086 7.917887 6.923029 3.747134 2.320898 1.340678 0.000000 3.323603 3.889962 1.763635 3.291130 2.736135 3.410911 2.559445 4.832015 2.660909 3.743570 2.933441 3.435943 4.447631 3.395148 2.814710 3.732102 5.148092 4.835207 6.373261 8.204190 7.091543 4.479793 4.281021 4.941792 5.327965 0.000000 4.514081 5.222176 2.319153 4.579164 2.644669 4.517788 3.713529 6.141188 3.909211 3.733284 2.322661 4.332497 5.539206 4.449697 3.723831 4.435125 6.359250 5.834078 7.611253 9.326407 8.240665 5.488507 5.601206 6.019836 6.497677 1.340333 0.000000 8.964416 7.272201 9.711572 6.738610 10.613542 7.262300 9.285532 7.087934 7.044422 10.853688 11.262390 7.304763 7.047599 9.155695 9.007607 9.362824 4.661421 5.199533 5.207530 1.454193 2.606974 9.328402 7.251265 9.874011 9.226192 9.620341 10.714882 0.000000 9.462747 7.782980 10.093460 7.172117 10.992046 7.786129 9.670102 7.732157 7.320343 11.312711 11.557476 7.751498 7.705236 9.730393 9.527970 9.950535 5.135041 5.187796 6.048496 2.098882 3.152748 10.004125 7.676330 10.435752 9.732100 9.846082 10.882087 1.097994 0.000000 9.228810 7.524482 10.302756 7.194361 11.269285 7.793519 9.612123 7.243475 7.570787 11.498017 11.968410 7.967691 7.505008 9.496154 9.500250 9.869806 5.142567 5.849745 5.411425 2.099206 3.154996 9.592323 7.423344 9.955580 9.228903 10.204307 11.360389 1.098030 1.789304 0.000000 9.475930 7.815000 9.995908 7.192789 10.797410 7.513153 9.846821 7.566346 7.559444 10.946889 11.456915 7.466283 7.211644 9.512936 9.266927 9.503832 5.140881 5.832382 5.435168 2.099015 3.154477 9.627833 7.926572 10.441101 9.899367 10.063309 11.118950 1.098042 1.789118 1.787270 0.000000 C10H15Cl2NPdS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.5697 AuxInfo=1/1/N:5,4,6,2,14,3,15,1,26,24;28,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSHSHCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s2;s1;s24;s3;s26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4306068 0.1593168 0.1395545 1 -2287.21440531 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1549864793. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.15D-14 1.04D-09 XBig12= 2.83D+02 1.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.15D-14 1.04D-09 XBig12= 6.94D+01 1.98D+00. 93 vectors produced by pass 2 Test12= 2.15D-14 1.04D-09 XBig12= 4.17D+00 3.48D-01. 93 vectors produced by pass 3 Test12= 2.15D-14 1.04D-09 XBig12= 7.87D-02 4.05D-02. 93 vectors produced by pass 4 Test12= 2.15D-14 1.04D-09 XBig12= 4.59D-04 3.71D-03. 93 vectors produced by pass 5 Test12= 2.15D-14 1.04D-09 XBig12= 2.25D-06 1.77D-04. 72 vectors produced by pass 6 Test12= 2.15D-14 1.04D-09 XBig12= 7.94D-09 7.39D-06. 14 vectors produced by pass 7 Test12= 2.15D-14 1.04D-09 XBig12= 2.34D-11 4.49D-07. 3 vectors produced by pass 8 Test12= 2.15D-14 1.04D-09 XBig12= 6.07D-14 2.57D-08. 1 vectors produced by pass 9 Test12= 2.15D-14 1.04D-09 XBig12= 1.70D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 648 with 96 vectors. Isotropic polarizability for W= 0.000000 225.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10298.500S 2022-04-26T09:40:30.000 -100.23205 -100.22501 -87.79957 -87.79069 -14.14534 -10.13701 -10.12848 -10.12337 -10.11786 -10.11681 -10.11648 -10.09312 -10.09212 -10.07167 -10.05172 -9.07660 -9.06981 -7.73711 -7.72892 -7.10073 -7.09461 -7.09257 -7.09251 -7.08545 -7.08531 -5.93421 -5.92776 -5.92630 -5.92022 -5.91883 -5.90976 -3.39813 -2.13274 -2.12976 -2.09522 -0.97260 -0.93745 -0.88137 -0.83192 -0.82708 -0.81238 -0.76526 -0.74680 -0.74081 -0.73039 -0.69010 -0.65410 -0.62060 -0.59088 -0.57324 -0.56073 -0.52902 -0.52497 -0.51885 -0.51859 -0.51537 -0.49892 -0.48975 -0.48122 -0.46850 -0.44458 -0.43432 -0.43214 -0.41624 -0.41308 -0.40358 -0.39694 -0.39491 -0.37956 -0.37334 -0.36633 -0.33592 -0.32856 -0.31534 -0.30111 -0.29271 -0.28836 -0.28007 -0.27520 -0.27051 -0.26029 -0.24719 -0.23716 -0.09947 -0.00873 0.00891 0.03302 0.04262 0.04391 0.04725 0.06557 0.07689 0.08836 0.08994 0.10956 0.11616 0.12492 0.13540 0.14429 0.14859 0.15097 0.15958 0.16359 0.16610 0.16774 0.18619 0.19033 0.19632 0.20268 0.20952 0.21312 0.22764 0.25628 0.27293 0.27303 0.27766 0.30221 0.30759 0.33316 0.34781 0.36377 0.37093 0.37713 0.39599 0.41310 0.42795 0.43347 0.44498 0.45325 0.45855 0.47069 0.47322 0.48042 0.49150 0.49465 0.50101 0.51676 0.51879 0.52772 0.53922 0.55456 0.55817 0.57202 0.57965 0.58646 0.59482 0.59798 0.60605 0.61051 0.62079 0.62491 0.63195 0.65266 0.65626 0.65699 0.66130 0.66241 0.66311 0.66615 0.67275 0.67984 0.68586 0.68839 0.69871 0.70596 0.70886 0.71284 0.72018 0.72656 0.73578 0.73957 0.74419 0.75356 0.76245 0.77732 0.78212 0.78987 0.80864 0.81915 0.82278 0.83660 0.84607 0.85737 0.87098 0.88130 0.88720 0.89025 0.89842 0.91171 0.91631 0.92012 0.92026 0.92781 0.93795 0.94366 0.95457 0.96301 0.97732 0.98137 1.00998 1.02378 1.03522 1.04145 1.05288 1.05488 1.08053 1.08850 1.10829 1.12423 1.13735 1.14636 1.14890 1.15690 1.16575 1.17869 1.20351 1.20999 1.21250 1.25318 1.26450 1.28388 1.28693 1.31793 1.34443 1.36056 1.36634 1.39840 1.41568 1.44110 1.45266 1.48290 1.49853 1.50332 1.51614 1.52367 1.54715 1.55595 1.56208 1.56650 1.57232 1.58446 1.59610 1.60387 1.61672 1.62277 1.63491 1.65874 1.68591 1.70607 1.73052 1.74180 1.75510 1.75556 1.77832 1.78917 1.81624 1.82396 1.82901 1.84493 1.85621 1.86909 1.87141 1.88676 1.90347 1.90570 1.91929 1.94930 1.95403 1.98397 2.00585 2.01077 2.01675 2.02474 2.03141 2.05168 2.06721 2.12832 2.13387 2.14363 2.15636 2.17201 2.17734 2.18669 2.19395 2.21099 2.21620 2.22610 2.23517 2.26847 2.28259 2.30449 2.32140 2.34566 2.35427 2.35515 2.37183 2.37285 2.38174 2.38487 2.39662 2.40183 2.41692 2.42579 2.44307 2.45239 2.48917 2.51724 2.56210 2.57188 2.59857 2.63059 2.66992 2.67463 2.70285 2.72624 2.75314 2.75481 2.76824 2.81298 2.83747 2.86242 2.87634 2.91108 2.95435 2.98110 2.98722 2.99241 3.01987 3.04285 3.05312 3.40583 51.41355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H S H S H C H H H -0.214055 0.095374 -0.100556 -0.143298 -0.013413 0.079924 0.082168 0.038324 0.051362 0.026924 0.019291 0.075083 0.043933 0.102556 -0.064441 0.025550 -0.086203 -0.304008 -0.329403 -0.273814 0.206118 0.063895 0.069481 0.024949 0.069938 0.054591 0.069496 0.085564 0.083340 0.080688 0.080640 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 24 26 28 C C C C C C C C Pd Cl Cl C N S S C -0.131887 0.203179 -0.100556 -0.091936 0.032803 0.198940 0.166451 -0.038891 -0.086203 -0.304008 -0.329403 -0.273814 0.206118 0.094887 0.124088 0.330232 0.00000 302.175 -3.083 196.643 -17.731 -1.531 176.548 357.811 -15.404 271.795 -32.069 12.549 264.655 -301.8528 -7.8500 -3.6998 -2.6915 0.0011 0.0014 0.0024 5.4439 23.8984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -301.8511 5.3620 23.7664 26.3762 31.4216 32.9333 62.3244 82.3355 101.6180 107.9762 129.9764 145.7302 162.8314 164.1264 183.2722 190.7248 194.2124 215.8137 225.8285 251.3411 269.0048 284.1475 308.3788 321.1313 347.2295 367.9086 388.6150 411.5256 430.6389 436.8865 454.4951 521.8539 595.4784 638.1960 656.0330 692.0886 712.1775 820.0802 859.0231 869.1047 894.2206 900.0961 918.6975 938.7737 949.4342 972.4303 984.1662 1006.9562 1024.8458 1024.9693 1056.4598 1062.9706 1106.7424 1160.9987 1181.4667 1197.7677 1220.6198 1221.6892 1243.6756 1264.3985 1282.1760 1366.4574 1370.5441 1375.5044 1419.0393 1419.7213 1430.6844 1445.6754 1453.2229 1543.7581 1694.3670 2469.7401 2755.6663 2760.8857 3100.0778 3111.2614 3126.0717 3166.8046 3174.6426 3179.2993 3187.4482 3192.5791 3201.2575 3209.4817 3210.6566 3217.6426 3292.5097 8.1550 1.0105 6.9221 4.7429 4.8344 8.7489 8.6651 6.2360 7.6986 11.6894 5.5989 7.3993 3.3428 3.0023 1.5396 1.7510 2.4093 5.7626 5.0307 4.2932 10.0047 4.2509 26.2720 4.5545 5.6458 12.7717 2.8359 2.7757 4.2758 2.5645 3.2099 6.4944 3.9224 3.9224 4.0854 1.9736 1.7118 1.7204 1.7504 1.6460 1.3843 1.3761 1.6135 1.2257 1.1873 1.9686 3.4932 1.1496 1.4780 1.4752 1.1965 1.1764 1.6357 1.2278 1.2655 1.5555 1.2230 1.6755 1.4226 1.5205 1.5132 1.3739 1.3121 1.2879 1.0361 1.0364 1.5306 1.1746 1.5535 4.7842 6.0857 12.6252 1.0383 1.0382 1.0355 1.0601 1.0593 1.0869 1.0898 1.0892 1.0623 1.0899 1.1087 1.1051 1.1054 1.1124 1.1182 0.4378 0.0000 0.0023 0.0019 0.0028 0.0056 0.0198 0.0249 0.0468 0.0803 0.0557 0.0926 0.0522 0.0476 0.0305 0.0375 0.0535 0.1581 0.1512 0.1598 0.4266 0.2022 1.4720 0.2767 0.4011 1.0185 0.2523 0.2770 0.4672 0.2884 0.3907 1.0420 0.8195 0.9413 1.0359 0.5570 0.5115 0.6817 0.7610 0.7325 0.6522 0.6569 0.8024 0.6365 0.6306 1.0968 1.9935 0.6868 0.9146 0.9131 0.7868 0.7831 1.1804 0.9751 1.0408 1.3148 1.0736 1.4734 1.2964 1.4322 1.4657 1.5115 1.4522 1.4357 1.2293 1.2308 1.8459 1.4464 1.9330 6.7177 10.2938 45.3723 4.6453 4.6624 5.8631 6.0458 6.0994 6.4221 6.4714 6.4867 6.3587 6.5450 6.6942 6.7067 6.7135 6.7854 7.1423 100.1866 0.0027 1.3721 2.6455 6.1467 3.9385 1.9772 5.3705 1.8632 3.4352 0.6820 1.6450 2.2090 7.6732 7.3162 9.6955 6.5400 0.8861 16.0444 7.9316 23.2475 8.1036 4.1687 0.4677 1.1301 58.4136 81.6257 43.5095 0.3541 0.8387 5.4963 138.8246 12.4734 7.0030 4.5848 82.1104 26.5084 19.9597 28.2525 109.2707 65.7356 56.8048 12.8655 12.5748 21.3809 39.8551 2.5445 23.3988 5.6646 5.1381 37.8411 4.9479 14.3804 7.6642 13.3849 11.9037 41.5473 6.6663 10.2486 6.0653 3.6245 3.3487 0.0519 0.8057 12.6103 12.8042 24.6201 12.0222 3.1762 10.9700 40.6868 10.5889 1.8128 4.0621 0.1889 10.1373 9.1453 3.4056 5.9687 8.4028 0.1550 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