Gaussian 16 GINC-EXP-1-35 SEFOFDAU min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s can nm1140 freeze 1 2 at 2.2 and scan 5 6 (took nm1128.com and change d both top(ch3)2)))) ES64L-G16RevC.01 2-Sep-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 79 79 363 (5D, 7F) def2SVP 105 105 C1[X(C12H20Cl2N2Pd)] C1[X(C12H20Cl2N2Pd)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=1) freq def2svp mn15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.4678 AuxInfo=1/1/N:6,5,29,33,4,2,1,14,16,3,28;23,21,22;19;20;18/E:(3,4);;;;/CRV:1.3,2.3,5.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3CC3C3HHHHHHHC3HC3HPdClClC2N2CHHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=dma_c2_35_ts1_release_B.log mem=64GB nprocshared=20 # opt=(calcfc,ts,noeigen,maxstep=1) freq def2svp mn15 1/5=1,8=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=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=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=2,38=5/2 7//1,2,3,16 1/5=1,8=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 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 16 18 18 18 21 21 23 23 23 28 28 29 29 29 33 33 33 2 7 14 37 4 8 27 5 16 28 6 9 18 10 11 12 13 18 15 16 17 19 20 22 22 23 24 25 26 29 33 30 31 32 34 35 36 1.532 1.1064 1.5004 1.1037 1.5144 1.0998 1.1016 1.3961 1.4904 1.3486 1.4278 1.0977 2.0839 1.0907 1.0911 1.0939 1.089 2.4346 1.0969 1.3393 1.0977 2.2998 2.3694 2.083 1.1532 1.4543 1.0979 1.0981 1.0981 1.4538 1.4536 1.1036 1.1012 1.0954 1.1033 1.0954 1.1018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 2 2 2 6 9 3 3 10 4 4 12 12 13 1 1 15 3 3 14 4 4 6 6 6 19 20 21 21 21 24 24 25 3 3 29 28 28 28 30 30 31 28 28 28 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 14 14 14 16 16 16 18 18 18 18 18 18 18 23 23 23 23 23 23 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 7 14 37 14 37 37 4 8 27 8 27 27 16 28 28 6 9 18 9 18 10 11 11 12 13 13 18 18 15 16 16 14 17 17 19 20 19 20 22 22 22 24 25 26 25 26 26 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 109.8361 119.2215 108.4681 108.5174 104.0318 105.6519 114.3591 111.7436 107.1661 110.3117 107.7028 104.9894 116.4688 124.8025 118.7142 122.358 113.3089 110.7734 114.4598 105.2042 116.6047 121.3843 115.9883 117.3319 117.3869 116.8968 96.2948 86.8519 113.9378 130.535 115.4717 129.6184 112.4859 117.6778 87.4943 92.1808 94.1711 83.6046 148.9608 91.156 89.438 110.2367 109.684 109.7522 109.1824 109.3962 108.561 123.3573 123.0516 112.9047 110.2967 108.8509 111.2318 108.4902 109.7443 108.1539 108.9128 110.5386 110.2536 108.9173 108.8753 109.3088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 A67 A68 A69 A70 4 19 22 18 4 19 22 18 18 18 21 22 18 18 21 22 22 20 23 21 22 20 23 21 20 6 31 20 20 6 31 20 -1 -1 -1 -1 -2 -2 -2 -2 181.6188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7757 180.1211 180.5352 184.4913 177.3783 179.5217 182.5035 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 7 7 7 14 14 14 37 37 37 2 2 7 7 37 37 1 1 1 8 8 8 27 27 27 16 16 28 28 5 5 28 28 5 5 16 16 2 2 9 9 2 2 9 9 12 12 12 13 13 13 1 1 15 15 6 6 6 19 19 19 20 20 20 3 3 3 33 33 33 3 3 3 29 29 29 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 6 6 6 6 6 6 14 14 14 14 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 16 16 16 16 28 28 28 28 6 6 6 6 18 18 18 18 18 18 18 18 18 18 16 16 16 16 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 6 9 18 6 9 18 6 9 18 10 11 10 11 14 17 14 17 29 33 29 33 12 13 12 13 19 20 19 20 19 20 22 19 20 22 3 17 3 17 24 25 26 24 25 26 24 25 26 30 31 32 30 31 32 34 35 36 34 35 36 -39.6024 -165.817 79.6867 86.4583 -39.7563 -154.2526 -152.6955 81.0899 -33.4064 166.3941 -10.7332 -66.9225 115.9502 44.1401 -132.9872 -99.9112 43.8647 161.825 27.0449 170.8209 -71.2188 141.102 -75.122 42.8382 -6.3262 -157.9216 172.2668 20.6714 -76.5355 97.8922 104.7818 -80.7905 -6.8731 162.9532 171.6907 -18.483 167.9683 -44.7572 24.5683 171.8428 -136.2973 47.1197 -13.5017 169.9153 38.4312 -138.947 -60.7998 155.1589 -22.2194 55.9278 -10.284 175.5308 172.6244 -1.5609 77.8913 -162.3246 -43.091 -21.9149 97.8692 -142.8972 154.718 -85.4979 33.7357 102.2137 -138.8671 -19.799 -68.5374 50.3817 169.4498 -111.3124 8.3134 129.2855 59.4713 179.0971 -59.9308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 384 A 363 A 629 384 1714.8925302050 37 1.00e+00 60 F Berny optimization. saddle point Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.08698 0.00000 0.00089 0.00227 0.00281 0.00345 0.00560 0.00719 0.00756 0.01013 0.01430 0.01472 0.01646 0.02006 0.02180 0.02315 0.02622 0.02704 0.02776 0.03002 0.03261 0.03341 0.03579 0.03755 0.03866 0.04039 0.04161 0.04447 0.04697 0.05132 0.05219 0.05660 0.05696 0.05887 0.05958 0.06035 0.06105 0.06493 0.06949 0.07712 0.08044 0.08132 0.08569 0.08898 0.09957 0.10230 0.10706 0.11173 0.12002 0.12070 0.12107 0.12315 0.12547 0.12891 0.13032 0.14080 0.14308 0.14382 0.15093 0.15860 0.16156 0.16357 0.17111 0.17433 0.17841 0.19317 0.19700 0.22613 0.25118 0.27745 0.28971 0.31140 0.31693 0.33327 0.33698 0.34020 0.34174 0.34190 0.34284 0.34393 0.34504 0.35262 0.35336 0.35416 0.35651 0.35699 0.35709 0.35802 0.35870 0.36368 0.36600 0.36870 0.37335 0.37541 0.37649 0.38070 0.38482 0.41689 0.50020 0.51814 0.61573 0.64755 1.18820 1.35744 2.37320 1.049021980e-13 -4.80456409e-07 Linear search R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.89541 2.09075 2.83556 2.08557 2.86190 2.07831 2.08171 2.63778 2.81665 2.54839 2.69754 2.07445 3.93728 2.06104 2.06180 2.06712 2.05805 4.60124 2.07280 2.53091 2.07441 4.34636 4.47650 3.93613 2.17917 2.74838 2.07492 2.07504 2.07489 2.74737 2.74666 2.08526 2.08115 2.06981 2.08463 2.06993 2.08224 1.91705 2.07938 1.89371 1.89321 1.81647 1.84513 1.99572 1.95000 1.87150 1.92415 1.88084 1.83204 2.03246 2.17865 2.07185 2.13486 1.97761 1.93408 1.99704 1.83691 2.03490 2.11918 2.02376 2.04779 2.04937 2.03921 1.68138 1.51514 1.98908 2.27810 2.01515 2.26214 1.96393 2.05316 1.52721 1.60848 1.64325 1.45938 2.60013 1.58795 1.56420 1.91735 1.91710 1.91909 1.90303 1.90539 1.90167 2.15344 2.14803 1.97070 1.92418 1.90055 1.94153 1.89433 1.91445 1.88777 1.90049 1.92922 1.92532 1.90020 1.90046 1.90773 3.17268 3.10264 3.14528 3.16267 3.21939 3.09603 3.13829 3.18175 -0.68444 -2.88529 1.39952 1.51346 -0.68739 -2.68576 -2.65953 1.42280 -0.57557 2.90284 -0.19169 -1.17115 2.01750 0.76834 -2.32619 -1.74389 0.76305 2.82329 0.47036 2.97731 -1.24564 2.46059 -1.31565 0.74459 -0.11002 -2.75517 3.00866 0.36351 -1.33738 1.70505 1.82567 -1.41509 -0.12074 2.85051 2.99745 -0.31448 2.92973 -0.78420 0.42916 2.99841 -2.37996 0.82119 -0.23591 2.96524 0.66966 -2.42637 -1.05580 2.70583 -0.39020 0.98037 -0.17647 3.06854 3.01276 -0.02542 1.49542 -2.70574 -0.60821 -0.22957 1.85245 -2.33320 2.85335 -1.34781 0.74972 1.79516 -2.41155 -0.33269 -1.19160 0.88487 2.96374 -1.96268 0.12396 2.23589 1.02463 3.11127 -1.05999 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00001 0.00004 0.00001 0.00003 0.00001 0.00016 0.00003 0.00001 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.03276 0.03280 0.03326 0.03325 0.03329 0.03376 0.03329 0.03333 0.03379 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 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 -0.00001 0.00002 -0.00001 0.00004 -0.00009 0.00010 -0.00004 0.00009 -0.00004 0.00015 -0.00012 -0.00003 -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 0.00009 0.00002 0.00011 0.00041 0.00002 0.00003 0.00003 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00001 0.00004 0.00001 0.00003 0.00001 0.00016 0.00003 0.00001 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.03276 0.03280 0.03326 0.03325 0.03329 0.03376 0.03329 0.03333 0.03379 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.89541 2.09075 2.83556 2.08557 2.86190 2.07831 2.08171 2.63778 2.81665 2.54839 2.69754 2.07445 3.93728 2.06104 2.06180 2.06712 2.05805 4.60125 2.07280 2.53091 2.07441 4.34638 4.47648 3.93614 2.17917 2.74838 2.07492 2.07504 2.07490 2.74737 2.74667 2.08526 2.08115 2.06981 2.08463 2.06993 2.08224 1.91705 2.07938 1.89371 1.89321 1.81647 1.84513 1.99572 1.95000 1.87150 1.92415 1.88084 1.83204 2.03246 2.17865 2.07185 2.13486 1.97760 1.93408 1.99704 1.83690 2.03490 2.11918 2.02376 2.04780 2.04937 2.03921 1.68138 1.51514 1.98908 2.27810 2.01515 2.26214 1.96393 2.05316 1.52722 1.60847 1.64328 1.45938 2.60017 1.58785 1.56430 1.91731 1.91719 1.91905 1.90317 1.90527 1.90164 2.15344 2.14802 1.97070 1.92418 1.90055 1.94153 1.89433 1.91445 1.88777 1.90049 1.92922 1.92532 1.90020 1.90046 1.90773 3.17277 3.10265 3.14539 3.16308 3.21941 3.09606 3.13832 3.18197 -0.68444 -2.88529 1.39952 1.51346 -0.68739 -2.68577 -2.65954 1.42280 -0.57558 2.90284 -0.19169 -1.17115 2.01751 0.76834 -2.32619 -1.74389 0.76305 2.82328 0.47037 2.97731 -1.24565 2.46060 -1.31565 0.74458 -0.11002 -2.75517 3.00865 0.36350 -1.33737 1.70505 1.82567 -1.41509 -0.12074 2.85052 2.99745 -0.31447 2.92973 -0.78420 0.42916 2.99841 -2.37992 0.82119 -0.23587 2.96525 0.66969 -2.42637 -1.05564 2.70587 -0.39019 0.98054 -0.17647 3.06854 3.01275 -0.02542 1.52818 -2.67294 -0.57495 -0.19632 1.88575 -2.29944 2.88664 -1.31448 0.78352 1.79515 -2.41156 -0.33269 -1.19161 0.88486 2.96373 -1.96270 0.12395 2.23587 1.02462 3.11126 -1.06000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.057909 0.008318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.304232e-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 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 16 18 18 18 21 21 23 23 23 28 28 29 29 29 33 33 33 2 7 14 37 4 8 27 5 16 28 6 9 18 10 11 12 13 18 15 16 17 19 20 22 22 23 24 25 26 29 33 30 31 32 34 35 36 1.5322 1.1064 1.5005 1.1036 1.5145 1.0998 1.1016 1.3959 1.4905 1.3485 1.4275 1.0978 2.0835 1.0907 1.0911 1.0939 1.0891 2.4349 1.0969 1.3393 1.0977 2.3 2.3689 2.0829 1.1532 1.4544 1.098 1.0981 1.098 1.4538 1.4535 1.1035 1.1013 1.0953 1.1031 1.0954 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 2 2 2 6 9 3 3 10 4 4 12 12 13 1 1 15 3 3 14 4 4 6 6 6 19 20 21 21 21 24 24 25 3 3 29 28 28 28 30 30 31 28 28 28 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 14 14 14 16 16 16 18 18 18 18 18 18 18 23 23 23 23 23 23 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 7 14 37 14 37 37 4 8 27 8 27 27 16 28 28 6 9 18 9 18 10 11 11 12 13 13 18 18 15 16 16 14 17 17 19 20 19 20 22 22 22 24 25 26 25 26 26 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 109.839 119.1394 108.5018 108.4732 104.0758 105.7179 114.3465 111.7266 107.2289 110.2459 107.7643 104.9684 116.4514 124.8275 118.7085 122.3185 113.3085 110.8145 114.4219 105.247 116.5915 121.42 115.9528 117.33 117.4204 116.838 96.3361 86.8109 113.9659 130.5257 115.4596 129.6113 112.5249 117.6374 87.503 92.1591 94.1515 83.6166 148.9766 90.9826 89.6222 109.8563 109.8417 109.9559 109.0354 109.1706 108.9579 123.3831 123.0729 112.9127 110.2474 108.8932 111.2418 108.5372 109.69 108.1615 108.8899 110.536 110.3128 108.8732 108.8886 109.3049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 A68 A69 4 19 22 18 4 19 22 18 18 21 22 18 18 21 22 20 23 21 22 20 23 20 6 31 20 20 6 31 -1 -1 -1 -1 -2 -2 -2 181.7814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7681 180.2113 181.2076 184.4572 177.3895 179.8109 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 7 7 7 14 14 14 37 37 37 2 2 7 7 37 37 1 1 1 8 8 8 27 27 27 16 16 28 28 5 5 28 28 5 5 16 16 2 2 9 9 2 2 9 9 12 12 12 13 13 13 1 1 15 15 6 6 6 19 19 19 20 20 20 3 3 3 33 33 33 3 3 3 29 29 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 6 6 6 6 6 6 14 14 14 14 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 16 16 16 16 28 28 28 28 6 6 6 6 18 18 18 18 18 18 18 18 18 18 16 16 16 16 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 33 33 33 33 33 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 6 9 18 6 9 18 6 9 18 10 11 10 11 14 17 14 17 29 33 29 33 12 13 12 13 19 20 19 20 19 20 22 19 20 22 3 17 3 17 24 25 26 24 25 26 24 25 26 30 31 32 30 31 32 34 35 36 34 35 -39.2155 -165.3148 80.1866 86.715 -39.3843 -153.8829 -152.3801 81.5206 -32.978 166.3205 -10.9829 -67.102 115.5945 44.0225 -133.2809 -99.9175 43.7198 161.7625 26.9499 170.5872 -71.3701 140.9817 -75.381 42.6617 -6.3035 -157.8595 172.3833 20.8273 -76.6261 97.692 104.603 -81.0789 -6.9181 163.3224 171.7414 -18.0181 167.8613 -44.9314 24.5891 171.7964 -136.3617 47.0505 -13.5165 169.8957 38.3686 -139.0209 -60.493 155.0329 -22.3567 56.1712 -10.1109 175.8144 172.6181 -1.4565 85.6814 -155.0275 -34.8478 -13.1534 106.1378 -133.6825 163.4851 -77.2237 42.9559 102.855 -138.1719 -19.0615 -68.2736 50.6994 169.8099 -112.4534 7.1023 128.1068 58.7069 178.2627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.532035 0.000000 3.271283 3.136180 0.000000 2.560160 1.514400 3.223888 0.000000 3.782509 3.560314 1.396145 3.028287 0.000000 3.528841 2.578081 2.667748 1.427792 2.109366 0.000000 1.106379 2.172911 3.912462 2.680547 4.081655 3.749611 0.000000 2.192064 1.099823 2.747684 2.158553 3.485912 2.716615 3.089828 0.000000 2.755926 2.194090 3.928338 1.097739 3.504933 2.131092 2.412687 3.092682 0.000000 3.740812 3.862648 2.121936 3.285322 1.090661 2.651515 3.778338 4.049170 3.429358 0.000000 4.799642 4.368910 2.173986 3.630201 1.091063 2.380295 5.087377 4.198277 4.135318 1.850088 0.000000 4.368740 3.538771 3.422668 2.160852 2.451630 1.093853 4.371148 3.797329 2.421292 2.772205 2.404957 0.000000 3.997776 2.884138 2.544998 2.157554 2.333252 1.089018 4.462241 2.592744 3.086462 3.202593 2.371778 1.860177 0.000000 1.500438 2.615886 2.561402 3.426662 3.290495 3.895472 2.128340 2.800166 3.713322 3.182961 4.365515 4.703582 4.238237 0.000000 2.188607 3.557097 3.489864 4.421562 4.195898 4.952383 2.560617 3.788131 4.560612 3.919853 5.271633 5.701586 5.329880 1.096877 0.000000 2.580110 3.142648 1.490438 3.671671 2.454700 3.633920 3.237549 2.965978 4.161005 2.577120 3.443930 4.414220 3.761133 1.339274 2.064060 0.000000 3.525994 4.224739 2.162849 4.747412 3.058217 4.593485 4.114403 3.988096 5.189523 3.073947 3.921768 5.287726 4.661459 2.089133 2.321127 1.097738 0.000000 4.386009 2.979039 4.761933 2.083906 4.523698 2.434580 4.549886 3.242054 2.597611 5.008386 4.718281 2.776271 2.611884 5.380066 6.393254 5.518003 6.584433 0.000000 5.237071 4.282604 6.026203 3.035262 5.362847 3.468559 4.887364 4.968867 2.612767 5.433070 5.543961 3.153464 4.175214 6.293678 7.166214 6.610225 7.642287 2.299828 0.000000 4.706094 3.224700 4.372978 3.214395 4.712753 3.202498 5.365754 2.661807 4.210444 5.551708 4.855018 3.979235 2.538082 5.388774 6.423780 5.248349 6.201438 2.369366 4.667104 0.000000 7.439282 5.985161 7.757044 5.313836 7.527163 5.476666 7.604978 6.060288 5.672321 8.105214 7.457176 5.541285 5.344819 8.523169 9.521575 8.637051 9.683445 3.235703 4.002188 3.998360 0.000000 6.336863 4.885604 6.657750 4.163271 6.422833 4.353860 6.503994 5.000353 4.555238 6.981041 6.416299 4.474963 4.281215 7.396504 8.401392 7.512351 8.564669 2.082978 3.133895 3.139407 1.153157 0.000000 8.849604 7.396919 9.163151 6.766275 8.937049 6.906423 9.012869 7.439118 7.096906 9.531927 8.808876 6.924019 6.728592 9.954136 10.945587 10.065876 11.105659 4.689829 5.252870 5.248153 1.454340 2.607487 0.000000 9.419876 8.009002 9.720825 7.220857 9.351526 7.315674 9.476343 8.145324 7.424392 9.875097 9.172792 7.176687 7.241232 10.530197 11.519627 10.645356 11.687940 5.171716 5.288828 6.058591 2.103598 3.157763 1.097909 0.000000 9.048441 7.635102 9.674849 7.171591 9.551277 7.495330 9.214898 7.704066 7.478104 10.125446 9.523118 7.611745 7.342216 10.240061 11.184297 10.463587 11.520517 5.153478 5.730073 5.631680 2.096858 3.153248 1.098111 1.789842 0.000000 9.340046 7.839713 9.345856 7.248484 9.169861 7.232112 9.603753 7.735838 7.703322 9.859248 8.954524 7.277613 6.898904 10.347921 11.369744 10.341602 11.342653 5.177490 6.016870 5.319434 2.097675 3.153465 1.098063 1.792173 1.783040 0.000000 2.134707 1.101633 4.208198 2.126406 4.628759 3.369990 2.604475 1.746410 2.605747 4.916781 5.381280 4.252090 3.635082 3.465830 4.258543 4.158551 5.213684 2.932442 4.227023 3.256107 5.578451 4.559250 6.926377 7.579062 7.022278 7.439261 0.000000 4.035569 3.575830 1.348561 3.828570 2.432496 3.194267 4.867084 2.794127 4.747027 3.370812 2.763819 4.034129 2.586908 3.469868 4.377273 2.443633 2.930512 4.905193 6.566243 3.861732 7.575604 6.557773 8.908046 9.564106 9.414861 8.947802 4.501844 0.000000 5.251244 4.499949 2.467462 4.408356 2.948994 3.426714 6.007186 3.704061 5.368177 4.022542 2.715286 4.048045 2.529322 4.844291 5.791502 3.811465 4.237874 4.969165 6.699559 3.756040 7.229674 6.314619 8.468320 9.096271 9.090004 8.363907 5.336693 1.453841 0.000000 5.328136 4.296402 3.079004 4.144199 3.461802 3.237499 6.082183 3.476038 5.171192 4.545905 3.222154 3.885699 2.174406 5.226166 6.245084 4.402317 5.011245 4.265588 6.176967 2.827348 6.241487 5.385831 7.437682 8.103667 8.052721 7.297331 4.968404 2.108210 1.103552 0.000000 6.081989 5.407853 3.260628 5.462008 3.884668 4.526355 6.910578 4.514289 6.437820 4.915407 3.616505 5.135205 3.611028 5.544379 6.400555 4.436556 4.657234 5.964587 7.772571 4.482740 8.019612 7.174614 9.183160 9.855735 9.792625 8.975974 6.205546 2.088294 1.101235 1.789238 0.000000 5.624576 4.934330 2.620250 4.539378 2.584766 3.320725 6.225911 4.324324 5.370932 3.611033 1.988869 3.665038 2.584408 5.165139 6.105450 4.069486 4.438933 5.139312 6.579744 4.358761 7.429631 6.507123 8.672376 9.186479 9.387382 8.589230 5.843502 2.113497 1.095358 1.798430 1.778817 0.000000 4.131995 3.735225 2.463671 4.467445 3.755297 4.206151 5.150581 2.746108 5.435472 4.581581 4.205243 5.184862 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7.814925 9.938111 10.740209 10.323802 9.849045 5.525506 2.106087 2.690476 3.168833 2.388285 3.639153 1.101783 1.793770 1.792164 0.000000 1.103709 2.153275 4.134333 3.441992 4.818067 4.513885 1.741952 2.654850 3.629495 4.805602 5.832195 5.395844 4.880205 2.088796 2.374354 3.280588 4.087166 5.017049 5.939291 5.137308 7.857560 6.814250 9.213076 9.845441 9.288284 9.717726 2.287817 4.713950 5.978449 6.008820 6.714530 6.482171 4.485126 4.528149 3.708840 5.457338 0.000000 C12H20Cl2N2Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.4678 AuxInfo=1/1/N:6,5,29,33,4,2,1,14,16,3,28;23,21,22;19;20;18/E:(3,4);;;;/CRV:1.3,2.3,5.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3CC3C3HHHHHHHC3HC3HPdClClC2N2CHHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5383993 0.1869351 0.1622113 -100.23099 -100.22470 -14.15960 -14.14216 -10.13288 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1.60120 1.60422 1.61722 1.63630 1.65253 1.65365 1.66342 1.69028 1.70925 1.71586 1.74287 1.74994 1.75512 1.75690 1.75944 1.75986 1.77372 1.78890 1.79496 1.80630 1.81322 1.82379 1.83216 1.84001 1.84939 1.85690 1.86354 1.86657 1.88144 1.90195 1.91724 1.92989 1.94248 1.95593 1.96553 1.98145 1.99287 2.00884 2.01123 2.01727 2.02366 2.03146 2.05314 2.06081 2.07735 2.09555 2.10643 2.12895 2.13455 2.14193 2.15940 2.16711 2.17826 2.19766 2.21020 2.21893 2.22129 2.23841 2.24717 2.26203 2.27241 2.30728 2.31012 2.32734 2.34610 2.35091 2.35612 2.37506 2.38021 2.38393 2.39323 2.39640 2.40214 2.40989 2.43113 2.43465 2.44385 2.45957 2.46439 2.48435 2.51361 2.52807 2.56329 2.56923 2.57432 2.60630 2.60787 2.62042 2.66454 2.66981 2.68048 2.69503 2.73312 2.75233 2.75726 2.76073 2.80035 2.81353 2.81994 2.83389 2.85085 2.86161 2.89108 2.91324 2.91376 2.91684 2.93001 2.93798 2.97795 2.98231 2.99177 3.01457 3.03626 3.06343 3.15308 3.18524 3.27956 3.40462 51.40602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C H H H H H H H C H C H Pd Cl Cl C N C H H H H N C H H H C H H H H 0.090871 0.147606 -0.018720 -0.166923 0.005810 0.151012 0.022558 -0.045603 0.032690 0.020704 0.022046 0.078690 0.000737 -0.043465 0.004925 -0.088680 0.031810 -0.118119 -0.305101 -0.345008 -0.276300 0.199263 0.085595 0.083414 0.079743 0.079658 0.036873 -0.259086 0.110963 0.060130 0.026116 0.035199 0.118081 0.054964 0.046485 0.027692 0.013371 -0.00000 -1.9158 4.0062 -0.1510 4.4433 -81.4492 -134.6431 -128.5503 14.9665 -3.6124 7.7834 33.4317 -19.7623 -13.6694 14.9665 -3.6124 7.7834 290.0061 20.7719 1.8052 1.6132 100.2763 -33.5769 20.6735 -2.0430 -3.5556 -3.7334 -4593.7653 -1848.9584 -864.7597 375.8495 -40.2902 -2.1814 27.4083 -8.8971 8.0920 -1216.5168 -1170.5731 -449.9682 10.2703 -6.9925 -3.0402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.4678 AuxInfo=1/1/N:6,5,29,33,4,2,1,14,16,3,28;23,21,22;19;20;18/E:(3,4);;;;/CRV:1.3,2.3,5.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3CC3C3HHHHHHHC3HC3HPdClClC2N2CHHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.532185 0.000000 3.270866 3.134152 0.000000 2.560148 1.514452 3.223953 0.000000 3.781786 3.559276 1.395853 3.029438 0.000000 3.528137 2.577362 2.667827 1.427474 2.110375 0.000000 1.106376 2.173078 3.908668 2.678213 4.076594 3.745034 0.000000 2.191963 1.099794 2.741492 2.157744 3.480958 2.714188 3.089039 0.000000 2.754916 2.194143 3.928205 1.097754 3.505823 2.130381 2.409251 3.091877 0.000000 3.739761 3.862093 2.121524 3.287380 1.090656 2.652901 3.772820 4.044595 3.431346 0.000000 4.799181 4.368364 2.174092 3.631451 1.091059 2.381745 5.082248 4.194234 4.136201 1.849724 0.000000 4.367436 3.538108 3.422895 2.160562 2.452791 1.093872 4.365405 3.795055 2.420389 2.773779 2.406682 0.000000 3.998937 2.884625 2.545736 2.157690 2.333961 1.089074 4.459655 2.591831 3.086177 3.203525 2.372583 1.859655 0.000000 1.500513 2.614982 2.561417 3.427828 3.290609 3.895957 2.127832 2.796484 3.714249 3.182921 4.365719 4.703902 4.239846 0.000000 2.189010 3.556656 3.489804 4.422807 4.195632 4.952742 2.561600 3.785270 4.561650 3.919223 5.271358 5.701675 5.331411 1.096877 0.000000 2.580107 3.141217 1.490508 3.672440 2.454285 3.634235 3.235158 2.960777 4.161482 2.576236 3.443659 4.414424 3.762449 1.339302 2.063947 0.000000 3.525812 4.223523 2.163381 4.747859 3.056842 4.593462 4.111376 3.983733 5.189272 3.071051 3.920558 5.287253 4.662846 2.088711 2.320233 1.097731 0.000000 4.386037 2.979447 4.761412 2.083517 4.524772 2.434874 4.548670 3.243304 2.597899 5.010489 4.719928 2.777237 2.611446 5.380502 6.393857 5.518070 6.584512 0.000000 5.237178 4.283674 6.026451 3.035369 5.364480 3.468347 4.886031 4.969924 2.613649 5.436204 5.545606 3.153308 4.174080 6.295308 7.168097 6.611280 7.642744 2.299997 0.000000 4.705380 3.223369 4.371167 3.213165 4.712533 3.202741 5.364053 2.662228 4.209566 5.551884 4.856040 3.980311 2.538807 5.387160 6.422274 5.246693 6.200628 2.368859 4.666770 0.000000 7.442462 5.990114 7.761079 5.313200 7.529185 5.476933 7.604468 6.070572 5.668431 8.106055 7.459518 5.538461 5.347952 8.527072 9.525471 8.641449 9.688387 3.235579 3.988706 4.012067 0.000000 6.337888 4.887509 6.658547 4.162776 6.424242 4.354246 6.503368 5.004953 4.554169 6.982848 6.418318 4.474951 4.281879 7.397845 8.402845 7.513604 8.566171 2.082912 3.129347 3.144034 1.153166 0.000000 8.853519 7.403334 9.170622 6.765296 8.940656 6.907404 9.011292 7.453276 7.090429 9.532794 8.813153 6.920339 6.734669 9.959701 10.950894 10.073092 11.113924 4.689612 5.233353 5.268006 1.454382 2.607542 0.000000 9.383057 7.983367 9.741541 7.199793 9.374660 7.327069 9.425355 8.141566 7.384704 9.885489 9.214329 7.191810 7.272594 10.510417 11.492460 10.647070 11.694983 5.159188 5.232754 6.090365 2.098963 3.152818 1.097998 0.000000 9.053396 7.634188 9.655142 7.177675 9.542302 7.491798 9.232490 7.690530 7.499856 10.127455 9.510518 7.616744 7.322672 10.237004 11.184396 10.450863 11.505435 5.157070 5.772729 5.592868 2.098831 3.154473 1.098065 1.788243 0.000000 9.385988 7.888693 9.371135 7.260016 9.166891 7.226619 9.632026 7.801808 7.698177 9.847755 8.938323 7.242762 6.907722 10.390495 11.415692 10.378120 11.379845 5.185369 5.962307 5.394959 2.100195 3.157013 1.097984 1.789679 1.787369 0.000000 2.135637 1.101593 4.205182 2.127223 4.627928 3.369541 2.609096 1.746107 2.608424 4.917364 5.380793 4.252433 3.634425 3.464769 4.258245 4.156443 5.211789 2.932819 4.230451 3.251602 5.583721 4.561004 6.932760 7.536887 7.025008 7.501577 0.000000 4.033747 3.571123 1.348548 3.825842 2.432502 3.192620 4.862565 2.785670 4.744481 3.370718 2.764915 4.033269 2.585855 3.468736 4.376553 2.443613 2.933035 4.901394 6.563566 3.856673 7.579755 6.556218 8.917992 9.598671 9.377467 8.987739 4.494551 0.000000 5.249223 4.494966 2.467752 4.404939 2.949908 3.424746 6.002141 3.696008 5.365223 4.023582 2.717790 4.047329 2.526544 4.843421 5.790999 3.811701 4.240448 4.963896 6.695719 3.749302 7.232341 6.311319 8.477812 9.153726 9.041624 8.391030 5.328640 1.453844 0.000000 5.327995 4.293922 3.082744 4.146171 3.470075 3.243965 6.080599 3.469904 5.174182 4.554054 3.233933 3.894857 2.180591 5.226591 6.245232 4.403985 5.014253 4.265498 6.180031 2.821001 6.249182 5.387098 7.452344 8.169589 8.002362 7.334021 4.961514 2.107536 1.103471 0.000000 6.082083 5.406390 3.258426 5.460662 3.881013 4.524791 6.907010 4.511104 6.436006 4.911440 3.612676 5.133349 3.610035 5.543424 6.399596 4.435091 4.656994 5.963224 7.770488 4.482974 8.029180 7.176606 9.201364 9.928323 9.741695 9.018950 6.201795 2.088879 1.101296 1.789749 0.000000 5.617840 4.922749 2.619002 4.527155 2.581713 3.308494 6.214917 4.310194 5.359442 3.609334 1.986598 3.653834 2.569599 5.162796 6.104587 4.069801 4.443758 5.123205 6.565041 4.343475 7.418333 6.491815 8.666735 9.236647 9.334423 8.580378 5.829112 2.113574 1.095296 1.797712 1.778901 0.000000 4.133707 3.735813 2.463821 4.469799 3.755962 4.209126 5.150615 2.744953 5.437352 4.581515 4.206861 5.187888 3.570903 3.634041 4.398195 2.886265 3.284671 5.427962 7.310850 3.939492 7.918328 6.950779 9.202519 9.994602 9.513057 9.265524 4.446161 1.453472 2.423147 2.757850 2.599590 3.371152 0.000000 4.278863 3.549312 3.122838 4.315347 4.263487 4.172252 5.310857 2.454646 5.358762 5.147796 4.647612 5.191187 3.426715 4.158200 4.995576 3.653288 4.237609 4.894216 6.964528 3.096371 7.107470 6.206571 8.335882 9.184270 8.587724 8.379542 4.045023 2.089901 2.660654 2.531510 2.904099 3.700476 1.103138 0.000000 3.504338 3.468172 2.579194 4.466200 3.958927 4.487266 4.558783 2.622861 5.318993 4.576549 4.641285 5.504967 4.080413 2.893101 3.507736 2.388931 2.758399 5.702365 7.443187 4.461618 8.368028 7.359445 9.688538 10.462903 9.929879 9.855739 4.155586 2.104611 3.371856 3.730136 3.625706 4.201311 1.095362 1.788425 0.000000 5.158472 4.836258 3.225021 5.539225 4.482953 5.158049 6.176206 3.838237 6.507089 5.320489 4.794431 6.073811 4.439338 4.498878 5.133517 3.624321 3.731358 6.417134 8.337727 4.755682 8.744938 7.829783 9.972890 10.798037 10.289430 9.942707 5.524143 2.106810 2.697721 3.175413 2.399984 3.646541 1.101876 1.793891 1.792198 0.000000 1.103635 2.153790 4.136008 3.441204 4.818466 4.513542 1.742414 2.658148 3.626628 4.804930 5.832998 5.394449 4.882682 2.089686 2.375304 3.282605 4.089568 5.016405 5.937282 5.137869 7.861649 6.815048 9.218439 9.798064 9.291879 9.781480 2.287615 4.714866 5.978810 6.009287 6.718475 6.477949 4.490172 4.547575 3.704984 5.458096 0.000000 C12H20Cl2N2Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.4678 AuxInfo=1/1/N:6,5,29,33,4,2,1,14,16,3,28;23,21,22;19;20;18/E:(3,4);;;;/CRV:1.3,2.3,5.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3CC3C3HHHHHHHC3HC3HPdClClC2N2CHHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5401041 0.1867139 0.1621537 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=2210943515. 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. 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. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 1.30D-01 1.21D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 3.06D-02 4.15D-02. 108 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 4.28D-04 2.81D-03. 108 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 3.58D-06 2.84D-04. 108 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.90D-08 2.24D-05. 108 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 6.25D-11 1.15D-06. 73 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.92D-13 4.29D-08. 8 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 6.00D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 729 with 114 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 32 33 34 35 36 37 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 6 1 46 17 17 6 7 6 1 1 1 1 7 6 1 1 1 6 1 1 1 1 -0.000000736 -0.000149421 -0.000104703 0.000009410 -0.000101805 0.000044460 0.000050522 -0.000144176 0.000295458 0.000197518 0.000209389 0.000196153 -0.000142177 0.000157911 -0.000204680 -0.000102932 -0.000215841 -0.000358024 -0.000019485 0.000016301 0.000072761 -0.000019285 -0.000031035 0.000083178 -0.000067206 -0.000000348 0.000045551 -0.000016134 0.000016548 0.000015375 -0.000024276 -0.000023537 0.000017392 0.000005386 0.000034670 0.000006427 0.000100404 0.000010244 0.000058089 -0.000011273 0.000102831 -0.000060163 -0.000013940 0.000007027 0.000015565 0.000033422 0.000121497 -0.000018831 -0.000008012 -0.000123126 0.000027283 -0.000073879 0.000063457 -0.000052975 0.000017839 0.000009988 0.000002736 -0.000026709 -0.000035531 0.000033340 0.000248333 -0.000449493 0.000717261 -0.000064695 0.000047473 -0.000234402 -0.000390972 0.000917084 -0.001009678 -0.000276007 -0.000074638 0.000009835 0.000282422 -0.000400304 0.000063892 0.000215798 -0.000067173 0.000465415 -0.000019480 0.000078684 -0.000023732 0.000079096 0.000069199 -0.000053501 0.000051566 -0.000014381 -0.000016528 -0.000023782 0.000014009 0.000004311 0.000005496 -0.000006870 0.000019168 0.000037021 -0.000019062 -0.000000984 -0.000008635 -0.000021395 -0.000002023 -0.000057473 0.000054486 0.000005957 0.000037517 -0.000026670 -0.000042878 -0.000029240 -0.000039520 -0.000014493 0.000024576 0.000013529 -0.000002014 0.001009678 0.000193093 8 -1625.07456316 PT13725.300S Fri Sep 2 01:45:49 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 18 19 20 21 22 23 28 29 33 C C C C C C C C Pd Cl Cl C N C N C C 0.126799 0.138876 -0.018720 -0.134233 0.048560 0.230438 -0.038540 -0.056870 -0.118119 -0.305101 -0.345008 -0.276300 0.199263 0.328411 -0.259086 0.232407 0.247221 -0.00000 -100.23094 -100.22474 -14.15960 -14.14217 -10.13287 -10.12682 -10.11626 -10.09596 -10.09563 -10.08836 -10.07316 -10.07151 -10.05819 -10.05502 -10.04659 -10.04140 -9.07483 -9.06949 -7.09839 -7.09428 -7.09140 -7.09084 -7.08523 -7.08496 -3.39468 -2.13057 -2.12367 -2.09359 -1.01739 -0.97029 -0.86787 -0.82671 -0.82558 -0.81528 -0.77455 -0.74929 -0.73697 -0.72969 -0.71610 -0.68990 -0.61681 -0.59720 -0.58423 -0.57106 -0.55805 -0.53574 -0.52501 -0.51848 -0.51804 -0.51726 -0.50873 -0.49461 -0.48403 -0.45993 -0.45522 -0.45105 -0.44923 -0.44278 -0.43213 -0.41677 -0.41215 -0.41005 -0.40041 -0.38555 -0.37693 -0.36819 -0.36259 -0.33279 -0.32960 -0.32462 -0.30626 -0.30197 -0.28828 -0.28294 -0.27634 -0.26861 -0.24666 -0.23688 -0.22609 -0.04362 0.00537 0.02613 0.03580 0.04463 0.07403 0.07861 0.08607 0.09985 0.10902 0.11473 0.12549 0.12968 0.13811 0.14690 0.15646 0.16056 0.16296 0.16469 0.16603 0.17398 0.18089 0.18420 0.19065 0.19411 0.19650 0.20345 0.20852 0.21323 0.22029 0.23569 0.24719 0.24984 0.26298 0.26698 0.28010 0.30726 0.32075 0.33726 0.35047 0.36149 0.36457 0.38619 0.39556 0.41981 0.42701 0.43847 0.45800 0.46247 0.46928 0.47183 0.47316 0.47585 0.49904 0.50028 0.50775 0.51302 0.51838 0.52736 0.53491 0.54416 0.55931 0.57042 0.58512 0.59175 0.59730 0.60675 0.60895 0.61278 0.62579 0.62707 0.63885 0.64575 0.65434 0.66025 0.66277 0.66374 0.66575 0.67402 0.67552 0.68436 0.68567 0.69323 0.69423 0.70024 0.70182 0.70911 0.71762 0.72373 0.72958 0.73593 0.74150 0.74474 0.74932 0.75846 0.76453 0.77048 0.77672 0.78091 0.79148 0.79459 0.81733 0.83049 0.84901 0.85510 0.87222 0.87826 0.88366 0.88788 0.89474 0.90013 0.90863 0.91714 0.92105 0.92822 0.92999 0.94292 0.95727 0.97393 0.98174 0.98812 0.99240 1.01982 1.02867 1.04806 1.05124 1.05689 1.07868 1.09117 1.11348 1.12153 1.13357 1.14767 1.16244 1.17309 1.17810 1.19505 1.20638 1.21992 1.22858 1.24801 1.25518 1.27284 1.28857 1.30150 1.31200 1.33498 1.34127 1.37472 1.37775 1.42151 1.43626 1.44907 1.48668 1.49308 1.49896 1.51462 1.52560 1.53433 1.54942 1.55392 1.55907 1.56499 1.57638 1.59365 1.59919 1.60541 1.61719 1.63640 1.65239 1.65402 1.66317 1.69019 1.70904 1.71597 1.74291 1.74977 1.75574 1.75615 1.75969 1.76050 1.77352 1.78882 1.79527 1.80675 1.81331 1.82425 1.83215 1.84011 1.84917 1.85728 1.86403 1.86665 1.88160 1.90213 1.91767 1.93030 1.94313 1.95660 1.96593 1.98156 1.99249 2.00918 2.01273 2.01813 2.02242 2.03175 2.05350 2.06130 2.07757 2.09610 2.10613 2.12899 2.13435 2.14178 2.15920 2.16779 2.17870 2.19856 2.21016 2.21882 2.22119 2.23811 2.24733 2.26220 2.27267 2.30651 2.31012 2.32727 2.34622 2.35184 2.35577 2.37527 2.38036 2.38388 2.39307 2.39638 2.40187 2.40989 2.43118 2.43452 2.44369 2.45964 2.46452 2.48482 2.51346 2.52859 2.56402 2.56960 2.57451 2.60568 2.60757 2.62072 2.66542 2.67011 2.68067 2.69483 2.73391 2.75417 2.75543 2.76089 2.80042 2.81356 2.81985 2.83417 2.85075 2.86172 2.89131 2.91305 2.91362 2.91673 2.92921 2.93778 2.97731 2.98326 2.99069 3.01465 3.03595 3.06324 3.15321 3.18483 3.28012 3.40467 51.40593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C H H H H H H H C H C H Pd Cl Cl C N C H H H H N C H H H C H H H H 0.091651 0.147321 -0.018441 -0.167073 0.005143 0.150933 0.022677 -0.045894 0.032654 0.020648 0.022193 0.078474 0.000772 -0.043855 0.004855 -0.088776 0.031739 -0.117688 -0.305483 -0.344451 -0.276340 0.199258 0.085597 0.083101 0.080206 0.079581 0.036894 -0.259224 0.111680 0.059685 0.026181 0.034979 0.118730 0.054391 0.046684 0.027925 0.013272 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 364.229 -21.499 281.257 -17.037 -9.883 228.280 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8968 3.9468 -0.1213 4.3806 -81.2225 -134.6946 -128.5968 14.8113 -3.5439 7.8229 33.6155 -19.8566 -13.7588 14.8113 -3.5439 7.8229 291.2514 20.1871 1.5268 1.3920 99.5696 -33.2550 20.6059 -1.7333 -3.2760 -3.5253 -4591.1710 -1845.3188 -863.3484 371.8639 -39.5170 -3.7540 28.4201 -9.6096 7.5759 -1217.7158 -1173.9903 -448.0746 10.8533 -5.4398 -1.6779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.0745632 5.711E-9 6.969E-7 24.9781395,-14.733133,-10.2450065,11.03531,-2.6412523,5.8231346 C01 [X(C12H20Cl2N2Pd1)] -0.7473726 1.5521864 -0.0498204 0.000000608 -0.000000750 0.000000448 0.000000401 -0.000000563 0.000000358 -0.000000109 0.000000040 -0.000000486 0.000000171 0.000000143 0.000000575 -0.000000274 0.000000380 -0.000000146 -0.000000199 0.000000358 0.000000310 0.000000709 -0.000000599 0.000000837 0.000000267 -0.000000568 -0.000000109 0.000000313 0.000000189 0.000001022 -0.000000197 0.000000432 0.000000177 -0.000000559 0.000000742 -0.000000275 -0.000000278 0.000000845 0.000000488 -0.000000295 0.000000393 -0.000000088 0.000000542 -0.000000831 -0.000000006 0.000000679 -0.000001016 0.000000100 0.000000196 -0.000000574 -0.000000382 0.000000045 -0.000000566 -0.000000596 0.000000124 0.000000128 0.000000673 0.000000082 0.000000731 0.000001483 0.000000010 0.000000029 -0.000000312 0.000000133 0.000000753 0.000001997 0.000000053 0.000000533 0.000000738 -0.000000487 0.000001325 -0.000001027 -0.000000537 0.000001275 0.000001626 0.000000563 0.000000495 0.000000436 -0.000000304 0.000000235 0.000001775 0.000000609 -0.000000716 0.000000527 -0.000000356 -0.000000264 -0.000000957 -0.000000583 0.000000247 -0.000001166 -0.000000544 0.000000303 -0.000001035 -0.000000751 0.000000221 -0.000001607 -0.000000786 0.000000677 -0.000000995 -0.000000069 -0.000000586 -0.000001114 0.000000019 -0.000000673 -0.000001130 0.000000178 -0.000000936 -0.000000978 -0.000000237 -0.000000644 -0.000001610 0.000000864 -0.000001188 0.000000450 349.4678 AuxInfo=1/1/N:6,5,29,33,4,2,1,14,16,3,28;23,21,22;19;20;18/E:(3,4);;;;/CRV:1.3,2.3,5.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3CC3C3HHHHHHHC3HC3HPdClClC2N2CHHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-35 SEFOFDAU min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s can nm1140 freeze 1 2 at 2.2 and scan 5 6 (took nm1128.com and change d both to p(ch3)2)))) ES64L-G16RevC.01 105 C1[X(C12H20Cl2N2Pd)] 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 0 0 0 0 0 0 349.4678 AuxInfo=1/1/N:6,5,29,33,4,2,1,14,16,3,28;23,21,22;19;20;18/E:(3,4);;;;/CRV:1.3,2.3,5.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3CC3C3HHHHHHHC3HC3HPdClClC2N2CHHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP Freq 1/5=1,8=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-73,116=1,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/5=1,8=1,10=4,11=1,30=1/3 99//99 min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/sefofdau/job_15685667/Gau-1870060.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 16 18 18 18 21 21 23 23 23 28 28 29 29 29 33 33 33 2 7 14 37 4 8 27 5 16 28 6 9 18 10 11 12 13 18 15 16 17 19 20 22 22 23 24 25 26 29 33 30 31 32 34 35 36 1.5322 1.1064 1.5005 1.1036 1.5145 1.0998 1.1016 1.3959 1.4905 1.3485 1.4275 1.0978 2.0835 1.0907 1.0911 1.0939 1.0891 2.4349 1.0969 1.3393 1.0977 2.3 2.3689 2.0829 1.1532 1.4544 1.098 1.0981 1.098 1.4538 1.4535 1.1035 1.1013 1.0953 1.1031 1.0954 1.1019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 2 2 2 6 9 3 3 10 4 4 12 12 13 1 1 15 3 3 14 4 4 6 6 6 19 20 21 21 21 24 24 25 3 3 29 28 28 28 30 30 31 28 28 28 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 14 14 14 16 16 16 18 18 18 18 18 18 18 23 23 23 23 23 23 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 7 14 37 14 37 37 4 8 27 8 27 27 16 28 28 6 9 18 9 18 10 11 11 12 13 13 18 18 15 16 16 14 17 17 19 20 19 20 22 22 22 24 25 26 25 26 26 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 109.839 119.1394 108.5018 108.4732 104.0758 105.7179 114.3465 111.7266 107.2289 110.2459 107.7643 104.9684 116.4514 124.8275 118.7085 122.3185 113.3085 110.8145 114.4219 105.247 116.5915 121.42 115.9528 117.33 117.4204 116.838 96.3361 86.8109 113.9659 130.5257 115.4596 129.6113 112.5249 117.6374 87.503 92.1591 94.1515 83.6166 148.9766 90.9826 89.6222 109.8563 109.8417 109.9559 109.0354 109.1706 108.9579 123.3831 123.0729 112.9127 110.2474 108.8932 111.2418 108.5372 109.69 108.1615 108.8899 110.536 110.3128 108.8732 108.8886 109.3049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 A67 A68 A69 A70 4 19 22 18 4 19 22 18 18 18 21 22 18 18 21 22 22 20 23 21 22 20 23 21 20 6 31 20 20 6 31 20 -1 -1 -1 -1 -2 -2 -2 -2 181.7814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7681 180.2113 181.2076 184.4572 177.3895 179.8109 182.301 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 7 7 7 14 14 14 37 37 37 2 2 7 7 37 37 1 1 1 8 8 8 27 27 27 16 16 28 28 5 5 28 28 5 5 16 16 2 2 9 9 2 2 9 9 12 12 12 13 13 13 1 1 15 15 6 6 6 19 19 19 20 20 20 3 3 3 33 33 33 3 3 3 29 29 29 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 6 6 6 6 6 6 14 14 14 14 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 16 16 16 16 28 28 28 28 6 6 6 6 18 18 18 18 18 18 18 18 18 18 16 16 16 16 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 33 33 33 33 33 33 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 6 9 18 6 9 18 6 9 18 10 11 10 11 14 17 14 17 29 33 29 33 12 13 12 13 19 20 19 20 19 20 22 19 20 22 3 17 3 17 24 25 26 24 25 26 24 25 26 30 31 32 30 31 32 34 35 36 34 35 36 -39.2155 -165.3148 80.1866 86.715 -39.3843 -153.8829 -152.3801 81.5206 -32.978 166.3205 -10.9829 -67.102 115.5945 44.0225 -133.2809 -99.9175 43.7198 161.7625 26.9499 170.5872 -71.3701 140.9817 -75.381 42.6617 -6.3035 -157.8595 172.3833 20.8273 -76.6261 97.692 104.603 -81.0789 -6.9181 163.3224 171.7414 -18.0181 167.8613 -44.9314 24.5891 171.7964 -136.3617 47.0505 -13.5165 169.8957 38.3686 -139.0209 -60.493 155.0329 -22.3567 56.1712 -10.1109 175.8144 172.6181 -1.4565 85.6814 -155.0275 -34.8478 -13.1534 106.1378 -133.6825 163.4851 -77.2237 42.9559 102.855 -138.1719 -19.0615 -68.2736 50.6994 169.8099 -112.4534 7.1023 128.1068 58.7069 178.2627 -60.7329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.08675 0.00001 0.00088 0.00228 0.00276 0.00343 0.00563 0.00720 0.00757 0.01017 0.01424 0.01468 0.01643 0.02006 0.02185 0.02318 0.02619 0.02667 0.02762 0.03009 0.03268 0.03343 0.03582 0.03758 0.03865 0.04040 0.04164 0.04456 0.04704 0.05101 0.05205 0.05658 0.05696 0.05888 0.05951 0.06037 0.06107 0.06490 0.06948 0.07720 0.08051 0.08126 0.08549 0.08902 0.09956 0.10230 0.10716 0.11177 0.12008 0.12074 0.12108 0.12314 0.12545 0.12885 0.13019 0.14098 0.14306 0.14393 0.15068 0.15848 0.16152 0.16347 0.17114 0.17438 0.17841 0.19324 0.19699 0.22618 0.25127 0.27719 0.28963 0.31151 0.31689 0.33334 0.33713 0.34023 0.34183 0.34205 0.34278 0.34377 0.34518 0.35263 0.35337 0.35415 0.35667 0.35692 0.35705 0.35804 0.35871 0.36378 0.36606 0.36869 0.37337 0.37534 0.37651 0.38062 0.38476 0.41767 0.50152 0.51934 0.61607 0.64774 1.18603 1.35737 2.38485 R18 D38 D28 D39 D26 1 0.36042 -0.35790 0.27987 0.26551 0.25189 D40 A28 R11 R13 R8 Angle between quadratic step and forces= 78.99 degrees. 1 2 3 0.00343305 0.00002315 0.00000000 0.00002236 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.89541 2.09075 2.83556 2.08557 2.86190 2.07831 2.08171 2.63778 2.81665 2.54839 2.69754 2.07445 3.93728 2.06104 2.06180 2.06712 2.05805 4.60124 2.07280 2.53091 2.07441 4.34636 4.47650 3.93613 2.17917 2.74838 2.07492 2.07504 2.07489 2.74737 2.74666 2.08526 2.08115 2.06981 2.08463 2.06993 2.08224 1.91705 2.07938 1.89371 1.89321 1.81647 1.84513 1.99572 1.95000 1.87150 1.92415 1.88084 1.83204 2.03246 2.17865 2.07185 2.13486 1.97761 1.93408 1.99704 1.83691 2.03490 2.11918 2.02376 2.04779 2.04937 2.03921 1.68138 1.51514 1.98908 2.27810 2.01515 2.26214 1.96393 2.05316 1.52721 1.60848 1.64325 1.45938 2.60013 1.58795 1.56420 1.91735 1.91710 1.91909 1.90303 1.90539 1.90167 2.15344 2.14803 1.97070 1.92418 1.90055 1.94153 1.89433 1.91445 1.88777 1.90049 1.92922 1.92532 1.90020 1.90046 1.90773 3.17268 3.10264 3.14528 3.16267 3.21939 3.09603 3.13829 3.18175 -0.68444 -2.88529 1.39952 1.51346 -0.68739 -2.68576 -2.65953 1.42280 -0.57557 2.90284 -0.19169 -1.17115 2.01750 0.76834 -2.32619 -1.74389 0.76305 2.82329 0.47036 2.97731 -1.24564 2.46059 -1.31565 0.74459 -0.11002 -2.75517 3.00866 0.36351 -1.33738 1.70505 1.82567 -1.41509 -0.12074 2.85051 2.99745 -0.31448 2.92973 -0.78420 0.42916 2.99841 -2.37996 0.82119 -0.23591 2.96524 0.66966 -2.42637 -1.05580 2.70583 -0.39020 0.98037 -0.17647 3.06854 3.01276 -0.02542 1.49542 -2.70574 -0.60821 -0.22957 1.85245 -2.33320 2.85335 -1.34781 0.74972 1.79516 -2.41155 -0.33269 -1.19160 0.88487 2.96374 -1.96268 0.12396 2.23589 1.02463 3.11127 -1.05999 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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2.89541 2.09075 2.83556 2.08557 2.86190 2.07831 2.08171 2.63778 2.81665 2.54839 2.69754 2.07445 3.93728 2.06104 2.06180 2.06712 2.05805 4.60124 2.07280 2.53091 2.07441 4.34637 4.47649 3.93613 2.17917 2.74838 2.07492 2.07504 2.07489 2.74737 2.74666 2.08526 2.08115 2.06981 2.08463 2.06993 2.08224 1.91705 2.07938 1.89371 1.89321 1.81647 1.84513 1.99572 1.95000 1.87150 1.92415 1.88084 1.83204 2.03246 2.17865 2.07186 2.13486 1.97760 1.93408 1.99704 1.83690 2.03490 2.11918 2.02376 2.04779 2.04937 2.03921 1.68138 1.51514 1.98908 2.27810 2.01515 2.26215 1.96393 2.05316 1.52722 1.60848 1.64326 1.45938 2.60015 1.58792 1.56423 1.91734 1.91714 1.91906 1.90309 1.90534 1.90166 2.15344 2.14803 1.97070 1.92418 1.90055 1.94154 1.89433 1.91445 1.88777 1.90049 1.92922 1.92532 1.90020 1.90046 1.90773 3.17271 3.10264 3.14530 3.16277 3.21940 3.09604 3.13830 3.18183 -0.68445 -2.88530 1.39951 1.51345 -0.68740 -2.68577 -2.65954 1.42279 -0.57558 2.90285 -0.19169 -1.17115 2.01751 0.76834 -2.32619 -1.74389 0.76306 2.82329 0.47037 2.97731 -1.24564 2.46060 -1.31564 0.74459 -0.11002 -2.75517 3.00866 0.36350 -1.33738 1.70504 1.82566 -1.41510 -0.12074 2.85052 2.99746 -0.31447 2.92973 -0.78420 0.42916 2.99841 -2.37995 0.82119 -0.23590 2.96524 0.66967 -2.42637 -1.05576 2.70584 -0.39020 0.98041 -0.17647 3.06854 3.01276 -0.02542 1.50903 -2.69208 -0.59439 -0.21584 1.86623 -2.31926 2.86709 -1.33402 0.76368 1.79516 -2.41156 -0.33269 -1.19160 0.88487 2.96374 -1.96268 0.12396 2.23588 1.02463 3.11127 -1.05999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.024114 0.003433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100080e-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 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 16 18 18 18 21 21 23 23 23 28 28 29 29 29 33 33 33 2 7 14 37 4 8 27 5 16 28 6 9 18 10 11 12 13 18 15 16 17 19 20 22 22 23 24 25 26 29 33 30 31 32 34 35 36 1.5322 1.1064 1.5005 1.1036 1.5145 1.0998 1.1016 1.3959 1.4905 1.3485 1.4275 1.0978 2.0835 1.0907 1.0911 1.0939 1.0891 2.4349 1.0969 1.3393 1.0977 2.3 2.3689 2.0829 1.1532 1.4544 1.098 1.0981 1.098 1.4538 1.4535 1.1035 1.1013 1.0953 1.1031 1.0954 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 2 2 2 6 9 3 3 10 4 4 12 12 13 1 1 15 3 3 14 4 4 6 6 6 19 20 21 21 21 24 24 25 3 3 29 28 28 28 30 30 31 28 28 28 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 14 14 14 16 16 16 18 18 18 18 18 18 18 23 23 23 23 23 23 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 7 14 37 14 37 37 4 8 27 8 27 27 16 28 28 6 9 18 9 18 10 11 11 12 13 13 18 18 15 16 16 14 17 17 19 20 19 20 22 22 22 24 25 26 25 26 26 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 109.839 119.1394 108.5018 108.4732 104.0758 105.7179 114.3465 111.7266 107.2289 110.2459 107.7643 104.9684 116.4514 124.8275 118.7085 122.3185 113.3085 110.8145 114.4219 105.247 116.5915 121.42 115.9528 117.33 117.4204 116.838 96.3361 86.8109 113.9659 130.5257 115.4596 129.6113 112.5249 117.6374 87.503 92.1591 94.1515 83.6166 148.9766 90.9826 89.6222 109.8563 109.8417 109.9559 109.0354 109.1706 108.9579 123.3831 123.0729 112.9127 110.2474 108.8932 111.2418 108.5372 109.69 108.1615 108.8899 110.536 110.3128 108.8732 108.8886 109.3049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 A68 A69 4 19 22 18 4 19 22 18 18 21 22 18 18 21 22 20 23 21 22 20 23 20 6 31 20 20 6 31 -1 -1 -1 -1 -2 -2 -2 181.7814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7681 180.2113 181.2076 184.4572 177.3895 179.8109 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 7 7 7 14 14 14 37 37 37 2 2 7 7 37 37 1 1 1 8 8 8 27 27 27 16 16 28 28 5 5 28 28 5 5 16 16 2 2 9 9 2 2 9 9 12 12 12 13 13 13 1 1 15 15 6 6 6 19 19 19 20 20 20 3 3 3 33 33 33 3 3 3 29 29 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 6 6 6 6 6 6 14 14 14 14 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 16 16 16 16 28 28 28 28 6 6 6 6 18 18 18 18 18 18 18 18 18 18 16 16 16 16 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 33 33 33 33 33 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 6 9 18 6 9 18 6 9 18 10 11 10 11 14 17 14 17 29 33 29 33 12 13 12 13 19 20 19 20 19 20 22 19 20 22 3 17 3 17 24 25 26 24 25 26 24 25 26 30 31 32 30 31 32 34 35 36 34 35 -39.2155 -165.3148 80.1866 86.715 -39.3843 -153.8829 -152.3801 81.5206 -32.978 166.3205 -10.9829 -67.102 115.5945 44.0225 -133.2809 -99.9175 43.7198 161.7625 26.9499 170.5872 -71.3701 140.9817 -75.381 42.6617 -6.3035 -157.8595 172.3833 20.8273 -76.6261 97.692 104.603 -81.0789 -6.9181 163.3224 171.7414 -18.0181 167.8613 -44.9314 24.5891 171.7964 -136.3617 47.0505 -13.5165 169.8957 38.3686 -139.0209 -60.493 155.0329 -22.3567 56.1712 -10.1109 175.8144 172.6181 -1.4565 85.6814 -155.0275 -34.8478 -13.1534 106.1378 -133.6825 163.4851 -77.2237 42.9559 102.855 -138.1719 -19.0615 -68.2736 50.6994 169.8099 -112.4534 7.1023 128.1068 58.7069 178.2627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 384 A 363 A 363 629 384 79 79 1714.9807190872 37 37 37 1.00e+00 60 F 0.000000 1.532185 0.000000 3.270866 3.134152 0.000000 2.560148 1.514452 3.223953 0.000000 3.781786 3.559276 1.395853 3.029438 0.000000 3.528137 2.577362 2.667827 1.427474 2.110375 0.000000 1.106376 2.173078 3.908668 2.678213 4.076594 3.745034 0.000000 2.191963 1.099794 2.741492 2.157744 3.480958 2.714188 3.089039 0.000000 2.754916 2.194143 3.928205 1.097754 3.505823 2.130381 2.409251 3.091877 0.000000 3.739761 3.862093 2.121524 3.287380 1.090656 2.652901 3.772820 4.044595 3.431346 0.000000 4.799181 4.368364 2.174092 3.631451 1.091059 2.381745 5.082248 4.194234 4.136201 1.849724 0.000000 4.367436 3.538108 3.422895 2.160562 2.452791 1.093872 4.365405 3.795055 2.420389 2.773779 2.406682 0.000000 3.998937 2.884625 2.545736 2.157690 2.333961 1.089074 4.459655 2.591831 3.086177 3.203525 2.372583 1.859655 0.000000 1.500513 2.614982 2.561417 3.427828 3.290609 3.895957 2.127832 2.796484 3.714249 3.182921 4.365719 4.703902 4.239846 0.000000 2.189010 3.556656 3.489804 4.422807 4.195632 4.952742 2.561600 3.785270 4.561650 3.919223 5.271358 5.701675 5.331411 1.096877 0.000000 2.580107 3.141217 1.490508 3.672440 2.454285 3.634235 3.235158 2.960777 4.161482 2.576236 3.443659 4.414424 3.762449 1.339302 2.063947 0.000000 3.525812 4.223523 2.163381 4.747859 3.056842 4.593462 4.111376 3.983733 5.189272 3.071051 3.920558 5.287253 4.662846 2.088711 2.320233 1.097731 0.000000 4.386037 2.979447 4.761412 2.083517 4.524772 2.434874 4.548670 3.243304 2.597899 5.010489 4.719928 2.777237 2.611446 5.380502 6.393857 5.518070 6.584512 0.000000 5.237178 4.283674 6.026451 3.035369 5.364480 3.468347 4.886031 4.969924 2.613649 5.436204 5.545606 3.153308 4.174080 6.295308 7.168097 6.611280 7.642744 2.299997 0.000000 4.705380 3.223369 4.371167 3.213165 4.712533 3.202741 5.364053 2.662228 4.209566 5.551884 4.856040 3.980311 2.538807 5.387160 6.422274 5.246693 6.200628 2.368859 4.666770 0.000000 7.442462 5.990114 7.761079 5.313200 7.529185 5.476933 7.604468 6.070572 5.668431 8.106055 7.459518 5.538461 5.347952 8.527072 9.525471 8.641449 9.688387 3.235579 3.988706 4.012067 0.000000 6.337888 4.887509 6.658547 4.162776 6.424242 4.354246 6.503368 5.004953 4.554169 6.982848 6.418318 4.474951 4.281879 7.397845 8.402845 7.513604 8.566171 2.082912 3.129347 3.144034 1.153166 0.000000 8.853519 7.403334 9.170622 6.765296 8.940656 6.907404 9.011292 7.453276 7.090429 9.532794 8.813153 6.920339 6.734669 9.959701 10.950894 10.073092 11.113924 4.689612 5.233353 5.268006 1.454382 2.607542 0.000000 9.383057 7.983367 9.741541 7.199793 9.374660 7.327069 9.425355 8.141566 7.384704 9.885489 9.214329 7.191810 7.272594 10.510417 11.492460 10.647070 11.694983 5.159188 5.232754 6.090365 2.098963 3.152818 1.097998 0.000000 9.053396 7.634188 9.655142 7.177675 9.542302 7.491798 9.232490 7.690530 7.499856 10.127455 9.510518 7.616744 7.322672 10.237004 11.184396 10.450863 11.505435 5.157070 5.772729 5.592868 2.098831 3.154473 1.098065 1.788243 0.000000 9.385988 7.888693 9.371135 7.260016 9.166891 7.226619 9.632026 7.801808 7.698177 9.847755 8.938323 7.242762 6.907722 10.390495 11.415692 10.378120 11.379845 5.185369 5.962307 5.394959 2.100195 3.157013 1.097984 1.789679 1.787369 0.000000 2.135637 1.101593 4.205182 2.127223 4.627928 3.369541 2.609096 1.746107 2.608424 4.917364 5.380793 4.252433 3.634425 3.464769 4.258245 4.156443 5.211789 2.932819 4.230451 3.251602 5.583721 4.561004 6.932760 7.536887 7.025008 7.501577 0.000000 4.033747 3.571123 1.348548 3.825842 2.432502 3.192620 4.862565 2.785670 4.744481 3.370718 2.764915 4.033269 2.585855 3.468736 4.376553 2.443613 2.933035 4.901394 6.563566 3.856673 7.579755 6.556218 8.917992 9.598671 9.377467 8.987739 4.494551 0.000000 5.249223 4.494966 2.467752 4.404939 2.949908 3.424746 6.002141 3.696008 5.365223 4.023582 2.717790 4.047329 2.526544 4.843421 5.790999 3.811701 4.240448 4.963896 6.695719 3.749302 7.232341 6.311319 8.477812 9.153726 9.041624 8.391030 5.328640 1.453844 0.000000 5.327995 4.293922 3.082744 4.146171 3.470075 3.243965 6.080599 3.469904 5.174182 4.554054 3.233933 3.894857 2.180591 5.226591 6.245232 4.403985 5.014253 4.265498 6.180031 2.821001 6.249182 5.387098 7.452344 8.169589 8.002362 7.334021 4.961514 2.107536 1.103471 0.000000 6.082083 5.406390 3.258426 5.460662 3.881013 4.524791 6.907010 4.511104 6.436006 4.911440 3.612676 5.133349 3.610035 5.543424 6.399596 4.435091 4.656994 5.963224 7.770488 4.482974 8.029180 7.176606 9.201364 9.928323 9.741695 9.018950 6.201795 2.088879 1.101296 1.789749 0.000000 5.617840 4.922749 2.619002 4.527155 2.581713 3.308494 6.214917 4.310194 5.359442 3.609334 1.986598 3.653834 2.569599 5.162796 6.104587 4.069801 4.443758 5.123205 6.565041 4.343475 7.418333 6.491815 8.666735 9.236647 9.334423 8.580378 5.829112 2.113574 1.095296 1.797712 1.778901 0.000000 4.133707 3.735813 2.463821 4.469799 3.755962 4.209126 5.150615 2.744953 5.437352 4.581515 4.206861 5.187888 3.570903 3.634041 4.398195 2.886265 3.284671 5.427962 7.310850 3.939492 7.918328 6.950779 9.202519 9.994602 9.513057 9.265524 4.446161 1.453472 2.423147 2.757850 2.599590 3.371152 0.000000 4.278863 3.549312 3.122838 4.315347 4.263487 4.172252 5.310857 2.454646 5.358762 5.147796 4.647612 5.191187 3.426715 4.158200 4.995576 3.653288 4.237609 4.894216 6.964528 3.096371 7.107470 6.206571 8.335882 9.184270 8.587724 8.379542 4.045023 2.089901 2.660654 2.531510 2.904099 3.700476 1.103138 0.000000 3.504338 3.468172 2.579194 4.466200 3.958927 4.487266 4.558783 2.622861 5.318993 4.576549 4.641285 5.504967 4.080413 2.893101 3.507736 2.388931 2.758399 5.702365 7.443187 4.461618 8.368028 7.359445 9.688538 10.462903 9.929879 9.855739 4.155586 2.104611 3.371856 3.730136 3.625706 4.201311 1.095362 1.788425 0.000000 5.158472 4.836258 3.225021 5.539225 4.482953 5.158049 6.176206 3.838237 6.507089 5.320489 4.794431 6.073811 4.439338 4.498878 5.133517 3.624321 3.731358 6.417134 8.337727 4.755682 8.744938 7.829783 9.972890 10.798037 10.289430 9.942707 5.524143 2.106810 2.697721 3.175413 2.399984 3.646541 1.101876 1.793891 1.792198 0.000000 1.103635 2.153790 4.136008 3.441204 4.818466 4.513542 1.742414 2.658148 3.626628 4.804930 5.832998 5.394449 4.882682 2.089686 2.375304 3.282605 4.089568 5.016405 5.937282 5.137869 7.861649 6.815048 9.218439 9.798064 9.291879 9.781480 2.287615 4.714866 5.978810 6.009287 6.718475 6.477949 4.490172 4.547575 3.704984 5.458096 0.000000 C12H20Cl2N2Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.4678 AuxInfo=1/1/N:6,5,29,33,4,2,1,14,16,3,28;23,21,22;19;20;18/E:(3,4);;;;/CRV:1.3,2.3,5.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3CC3C3HHHHHHHC3HC3HPdClClC2N2CHHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5401041 0.1867139 0.1621537 1 -1625.07456316 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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=2210943515. 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. 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. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 2.88D+02 1.26D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 6.00D+01 1.96D+00. 111 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 3.01D+00 2.14D-01. 111 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 4.66D-02 2.52D-02. 111 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.64D-04 1.26D-03. 111 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 9.79D-07 7.69D-05. 73 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.07D-09 4.74D-06. 7 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 8.13D-12 3.00D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.00D-09 XBig12= 2.08D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 749 with 114 vectors. Isotropic polarizability for W= 0.000000 225.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7860.500S Fri Sep 2 01:52:31 2022 -100.23094 -100.22474 -14.15960 -14.14217 -10.13287 -10.12682 -10.11626 -10.09596 -10.09563 -10.08836 -10.07316 -10.07151 -10.05819 -10.05502 -10.04659 -10.04140 -9.07483 -9.06949 -7.09839 -7.09428 -7.09140 -7.09084 -7.08523 -7.08496 -3.39468 -2.13057 -2.12367 -2.09359 -1.01739 -0.97029 -0.86787 -0.82671 -0.82558 -0.81528 -0.77455 -0.74929 -0.73697 -0.72969 -0.71610 -0.68990 -0.61681 -0.59720 -0.58423 -0.57106 -0.55805 -0.53574 -0.52501 -0.51848 -0.51804 -0.51726 -0.50873 -0.49461 -0.48403 -0.45993 -0.45522 -0.45105 -0.44923 -0.44278 -0.43213 -0.41677 -0.41215 -0.41005 -0.40041 -0.38555 -0.37693 -0.36819 -0.36259 -0.33279 -0.32960 -0.32462 -0.30626 -0.30197 -0.28828 -0.28294 -0.27634 -0.26861 -0.24666 -0.23688 -0.22609 -0.04362 0.00537 0.02613 0.03580 0.04463 0.07403 0.07861 0.08607 0.09985 0.10902 0.11473 0.12549 0.12968 0.13811 0.14690 0.15646 0.16056 0.16296 0.16469 0.16603 0.17398 0.18089 0.18420 0.19065 0.19411 0.19650 0.20345 0.20852 0.21323 0.22029 0.23569 0.24719 0.24984 0.26298 0.26698 0.28010 0.30726 0.32075 0.33726 0.35047 0.36149 0.36457 0.38619 0.39556 0.41981 0.42701 0.43847 0.45800 0.46247 0.46928 0.47182 0.47316 0.47585 0.49904 0.50028 0.50775 0.51302 0.51838 0.52736 0.53491 0.54416 0.55931 0.57042 0.58512 0.59175 0.59730 0.60675 0.60895 0.61278 0.62579 0.62707 0.63885 0.64575 0.65434 0.66025 0.66277 0.66374 0.66575 0.67402 0.67552 0.68436 0.68567 0.69323 0.69423 0.70024 0.70182 0.70911 0.71762 0.72373 0.72958 0.73593 0.74150 0.74474 0.74932 0.75846 0.76453 0.77048 0.77672 0.78091 0.79148 0.79459 0.81733 0.83049 0.84901 0.85510 0.87222 0.87826 0.88366 0.88788 0.89474 0.90013 0.90863 0.91714 0.92105 0.92822 0.92999 0.94292 0.95727 0.97393 0.98174 0.98812 0.99240 1.01982 1.02867 1.04806 1.05124 1.05689 1.07868 1.09117 1.11348 1.12153 1.13357 1.14767 1.16244 1.17309 1.17810 1.19505 1.20638 1.21992 1.22858 1.24801 1.25518 1.27284 1.28857 1.30150 1.31200 1.33498 1.34127 1.37472 1.37775 1.42151 1.43626 1.44907 1.48668 1.49308 1.49896 1.51462 1.52560 1.53433 1.54942 1.55392 1.55907 1.56499 1.57638 1.59365 1.59919 1.60541 1.61719 1.63640 1.65239 1.65402 1.66317 1.69019 1.70904 1.71597 1.74291 1.74977 1.75574 1.75615 1.75969 1.76050 1.77352 1.78882 1.79527 1.80675 1.81331 1.82425 1.83215 1.84011 1.84917 1.85728 1.86403 1.86665 1.88160 1.90213 1.91767 1.93030 1.94313 1.95660 1.96593 1.98156 1.99249 2.00918 2.01273 2.01813 2.02242 2.03175 2.05350 2.06130 2.07757 2.09610 2.10613 2.12899 2.13435 2.14178 2.15920 2.16779 2.17870 2.19856 2.21016 2.21882 2.22119 2.23811 2.24733 2.26220 2.27267 2.30651 2.31012 2.32727 2.34622 2.35184 2.35577 2.37527 2.38036 2.38388 2.39307 2.39638 2.40187 2.40989 2.43118 2.43452 2.44369 2.45964 2.46452 2.48482 2.51346 2.52859 2.56402 2.56960 2.57451 2.60568 2.60757 2.62072 2.66542 2.67011 2.68067 2.69483 2.73391 2.75417 2.75543 2.76089 2.80042 2.81356 2.81985 2.83417 2.85075 2.86172 2.89131 2.91305 2.91362 2.91673 2.92921 2.93778 2.97731 2.98326 2.99069 3.01465 3.03595 3.06324 3.15321 3.18483 3.28012 3.40467 51.40593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C H H H H H H H C H C H Pd Cl Cl C N C H H H H N C H H H C H H H H 0.091651 0.147321 -0.018441 -0.167074 0.005143 0.150933 0.022677 -0.045894 0.032654 0.020648 0.022193 0.078474 0.000772 -0.043856 0.004855 -0.088775 0.031739 -0.117687 -0.305483 -0.344451 -0.276342 0.199260 0.085597 0.083101 0.080207 0.079581 0.036894 -0.259224 0.111681 0.059685 0.026181 0.034979 0.118730 0.054391 0.046684 0.027925 0.013272 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 18 19 20 21 22 23 28 29 33 C C C C C C C C Pd Cl Cl C N C N C C 0.127600 0.138320 -0.018441 -0.134419 0.047984 0.230179 -0.039000 -0.057036 -0.117687 -0.305483 -0.344451 -0.276342 0.199260 0.328486 -0.259224 0.232526 0.247729 0.00000 314.662 -8.739 201.224 -6.183 0.344 160.543 364.493 -21.628 280.825 -16.934 -9.891 228.301 -465.3503 -4.8300 -0.0016 0.0005 0.0026 2.5940 5.1940 16.4077 27.9259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -465.3503 16.3763 27.9209 29.6519 39.8509 49.1871 81.5084 100.8114 115.9370 125.0176 138.7205 147.9233 161.7344 191.4440 198.9472 204.0225 206.6055 221.7496 236.4123 249.6515 261.1706 270.0886 290.3042 304.5539 335.6716 364.3296 368.2516 401.3843 418.8025 425.4787 443.4717 478.5950 505.4213 578.6608 595.1023 686.4218 726.2231 756.9533 785.9446 804.1235 830.9475 862.9306 896.5182 943.0897 953.8641 956.8894 980.3814 1012.4641 1024.7294 1025.4514 1029.0994 1045.2736 1066.3612 1085.3678 1098.2829 1100.1710 1121.7503 1151.8070 1195.7757 1206.4596 1224.8264 1234.2278 1260.4740 1280.9118 1309.8242 1346.1283 1370.4491 1374.6814 1385.5374 1400.6941 1403.7723 1410.5155 1419.2469 1419.4385 1419.8685 1424.5286 1432.2153 1447.2368 1457.9085 1470.8436 1490.8330 1525.3334 1628.6194 1771.7264 2465.3258 3054.1452 3059.9183 3061.4957 3091.7934 3100.0929 3103.1218 3142.3312 3146.6912 3157.7978 3166.5544 3170.2178 3189.0251 3189.9985 3194.4411 3209.3393 3210.5871 3218.8460 3220.7766 3299.3685 3319.8657 9.2622 1.0178 3.8774 4.6081 4.2145 6.4637 4.7775 5.7941 5.2466 4.2604 3.7945 6.5485 6.0463 1.3449 2.4092 1.5774 3.9619 3.3510 3.2022 5.1177 4.7634 2.7663 6.9389 3.4564 3.4543 3.9824 4.4413 2.1221 2.3374 4.1541 4.7201 1.9905 2.7624 3.9478 3.1504 1.9690 2.3291 1.1960 2.3783 1.4256 2.1395 1.2832 2.0961 1.8855 1.8287 1.5692 3.7885 1.2360 1.4783 1.4747 1.2117 1.5791 1.3172 1.7675 1.2359 1.5554 1.1388 1.4029 1.3827 1.7178 1.1883 1.1849 1.2968 3.2214 1.3210 1.5051 1.3113 1.4939 1.4034 1.2932 1.1365 1.3301 1.0362 1.1381 1.0368 1.2121 1.1131 1.0720 1.0603 1.0870 2.5238 2.8166 4.6348 8.5824 12.6218 1.0659 1.0386 1.0389 1.0838 1.0355 1.0829 1.1054 1.1061 1.0921 1.0839 1.0920 1.0936 1.0596 1.0592 1.1050 1.1054 1.1002 1.1012 1.1166 1.1166 1.1817 0.0002 0.0018 0.0024 0.0039 0.0092 0.0187 0.0347 0.0416 0.0392 0.0430 0.0844 0.0932 0.0290 0.0562 0.0387 0.0996 0.0971 0.1054 0.1879 0.1914 0.1189 0.3445 0.1889 0.2293 0.3114 0.3549 0.2014 0.2415 0.4431 0.5469 0.2686 0.4158 0.7788 0.6573 0.5466 0.7237 0.4038 0.8656 0.5431 0.8704 0.5630 0.9926 0.9881 0.9803 0.8465 2.1454 0.7465 0.9146 0.9137 0.7561 1.0165 0.8825 1.2268 0.8783 1.1092 0.8443 1.0966 1.1649 1.4731 1.0503 1.0635 1.2139 3.1141 1.3353 1.6069 1.4510 1.6633 1.5873 1.4948 1.3195 1.5592 1.2297 1.3510 1.2315 1.4493 1.3452 1.3229 1.3278 1.3855 3.3050 3.8610 7.2430 15.8728 45.1981 5.8577 5.7296 5.7368 6.1040 5.8634 6.1436 6.4312 6.4529 6.4164 6.4035 6.4663 6.5531 6.3530 6.3683 6.7060 6.7131 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