Gaussian 16 GINC-EXP-13-07 SEFOFDAU Title CardRequired ES64L-G16RevC.01 16-Nov-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) freq def2svp mn15 scf=xqc 349.4678 0 1 AuxInfo=1/1/N:6,5,29,33,4,3,2,1,14,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3C3C3C3HHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=C3_TS1_guess_superconstrained_release_B.log mem=200GB nprocshared=75 # opt=(calcfc,ts,noeigen) freq def2svp mn15 scf=xqc 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-73,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 14 14 14 16 17 17 17 20 20 24 24 24 28 28 29 29 29 33 33 33 2 7 14 37 4 8 23 5 16 22 6 9 10 11 12 13 15 16 17 28 18 19 21 21 24 25 26 27 29 33 30 31 32 34 35 36 1.5551 1.102 1.5436 1.0977 1.4975 1.0993 1.1044 1.4102 1.4097 1.0892 1.3958 1.0956 1.0897 1.0943 1.0963 1.0939 1.0958 1.47 2.0793 1.3644 2.3225 2.343 2.1098 1.1534 1.4546 1.098 1.098 1.098 1.4479 1.4506 1.1098 1.1004 1.0961 1.0963 1.1003 1.1036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 2 2 6 3 3 10 4 4 12 1 1 1 15 15 16 3 3 14 14 14 18 19 20 20 20 25 25 26 16 16 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 5 5 5 6 6 6 14 14 14 14 14 14 16 16 16 17 17 17 17 24 24 24 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 7 14 37 14 37 37 4 8 23 8 23 23 16 22 22 6 9 9 10 11 11 12 13 13 15 16 17 16 17 17 14 28 28 18 19 21 21 25 26 27 26 27 27 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 112.0813 116.2169 105.9207 110.265 105.9605 105.5651 111.8095 107.2929 109.7991 108.758 110.3174 108.7649 125.3451 116.1892 117.5256 121.491 119.0661 119.41 118.9578 114.0553 111.8022 114.0504 117.3325 115.1386 107.535 122.6481 110.8586 109.9939 97.2429 105.616 123.6472 118.8381 117.2234 85.5771 97.325 89.4501 87.5446 109.841 109.888 109.9579 109.137 109.0562 108.9373 120.8037 119.5879 117.104 110.8152 112.422 109.0108 107.6388 108.8128 108.0422 109.1342 110.9163 110.9282 107.976 108.8936 108.9222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 A63 A64 A65 A66 14 18 21 17 14 18 21 17 17 17 20 21 17 17 20 21 21 19 24 20 21 19 24 20 19 21 13 13 19 21 13 13 -1 -1 -1 -1 -2 -2 -2 -2 184.8696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9947 180.2467 182.2791 183.0325 178.0645 179.972 179.7087 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 7 7 7 14 14 14 37 37 37 2 2 2 7 7 7 37 37 37 1 1 8 8 23 23 16 16 22 22 5 5 22 22 2 2 9 9 1 1 15 15 17 17 1 1 15 15 16 16 3 3 14 14 18 18 18 19 19 19 16 16 16 33 33 33 16 16 16 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 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 14 14 14 4 4 4 4 4 4 5 5 5 5 16 16 16 16 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 28 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 33 33 33 33 33 33 4 8 23 4 8 23 4 8 23 15 16 17 15 16 17 15 16 17 6 9 6 9 6 9 10 11 10 11 14 28 14 28 12 13 12 13 3 28 3 28 3 28 18 19 18 19 18 19 29 33 29 33 25 26 27 25 26 27 30 31 32 30 31 32 34 35 36 34 35 36 -101.7013 139.1326 21.0877 26.3528 -92.8132 149.1419 143.1926 24.0265 -94.0184 133.7503 -97.3236 28.5682 -97.3109 31.6152 157.507 16.7133 145.6393 -88.4688 79.0128 -103.0853 -162.6909 15.211 -43.4808 134.4211 -41.3872 -176.7728 150.0311 14.6455 -8.9462 177.4332 159.4979 -14.1227 45.9104 -175.1236 -131.9844 6.9816 33.6856 -152.5984 161.5575 -24.7265 -94.4969 79.2191 60.2786 -121.8193 -51.6492 126.2529 -164.8156 13.0864 165.3844 3.8516 -8.645 -170.1777 14.4053 133.8567 -105.567 -163.7072 -44.2558 76.3205 -54.7621 65.7388 -174.4899 107.2125 -132.2866 -12.5153 -175.2383 -56.4019 64.7856 22.5584 141.3948 -97.4177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1815.5357893592 37 1.00e+00 60 F Berny optimization. saddle point Step number 19 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.15123 0.00001 0.00267 0.00279 0.00313 0.00671 0.01032 0.01123 0.01270 0.01446 0.01879 0.01927 0.02212 0.02393 0.02398 0.02747 0.02903 0.02993 0.03202 0.03463 0.03947 0.04009 0.04226 0.04640 0.04720 0.05304 0.05692 0.05707 0.05833 0.05929 0.06010 0.06167 0.06193 0.06824 0.06913 0.07258 0.07442 0.08492 0.08686 0.09429 0.09888 0.10090 0.10382 0.10803 0.11102 0.11409 0.11794 0.12064 0.12096 0.12329 0.12666 0.12749 0.13954 0.14550 0.14989 0.15246 0.16078 0.16405 0.16922 0.17285 0.17404 0.17538 0.18556 0.19005 0.20491 0.20698 0.25349 0.26775 0.28568 0.30367 0.31444 0.31986 0.32815 0.33724 0.33958 0.34056 0.34576 0.34639 0.34934 0.35077 0.35307 0.35337 0.35555 0.35673 0.35703 0.35706 0.36000 0.36087 0.36197 0.36286 0.36725 0.37277 0.37438 0.37504 0.38406 0.41321 0.46124 0.48604 0.52522 0.60607 0.64389 1.15025 1.35472 1.44105 1.95913 4.312231128e-12 0.00000000e+00 Linear search 1 2 3 0.00349896 0.00002331 0.00000000 0.00002258 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.93886 2.08252 2.91700 2.07442 2.82977 2.07743 2.08694 2.66508 2.66398 2.05821 2.63768 2.07018 2.05922 2.06795 2.07164 2.06706 2.07069 2.77804 3.92904 2.57828 4.38889 4.42765 3.98712 2.17970 2.74881 2.07497 2.07486 2.07495 2.73624 2.74127 2.09727 2.07929 2.07127 2.07167 2.07937 2.08539 1.95602 2.02844 1.84878 1.92432 1.84941 1.84259 1.95124 1.87228 1.91662 1.89800 1.92572 1.89843 2.18784 2.02778 2.05120 2.12043 2.07812 2.08408 2.07625 1.99049 1.95131 1.99052 2.04816 2.00957 1.87682 2.14016 1.93497 1.92013 1.69695 1.84362 2.15817 2.07392 2.04600 1.49337 1.69871 1.56172 1.52755 1.91656 1.91876 1.91883 1.90540 1.90153 1.90256 2.10815 2.08713 2.04428 1.93418 1.96211 1.90255 1.87861 1.89922 1.88563 1.90478 1.93602 1.93583 1.88445 1.90052 1.90121 3.22626 3.08927 3.14614 3.18036 3.19435 3.10713 3.14226 3.13831 -1.77354 2.43037 0.36999 0.46110 -1.61818 2.60463 2.50063 0.42134 -1.63903 2.33400 -1.69887 0.49848 -1.69911 0.55121 2.74856 0.29104 2.54135 -1.54448 1.37894 -1.79864 -2.84023 0.26537 -0.75940 2.34620 -0.72279 -3.08557 2.61783 0.25505 -0.15583 3.09718 2.78433 -0.24585 0.80062 -3.05676 -2.30486 0.12094 0.58747 -2.66388 2.81920 -0.43215 -1.64981 1.38202 1.05161 -2.12727 -0.90179 2.20252 -2.87730 0.22701 2.88798 0.06831 -0.14934 -2.96901 0.54146 2.62922 -1.54667 -2.56653 -0.47877 1.62853 -0.95861 1.14452 -3.04838 1.86868 -2.31137 -0.22109 -3.06037 -0.98627 1.12901 0.39158 2.46568 -1.70223 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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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0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.01364 0.01360 0.01370 0.01362 0.01358 0.01368 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -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 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00004 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00004 0.00001 0.00017 0.00035 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.01364 0.01360 0.01370 0.01362 0.01358 0.01368 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.93886 2.08252 2.91700 2.07442 2.82977 2.07743 2.08694 2.66508 2.66398 2.05821 2.63768 2.07018 2.05922 2.06795 2.07164 2.06706 2.07069 2.77805 3.92903 2.57828 4.38888 4.42767 3.98712 2.17970 2.74881 2.07497 2.07486 2.07495 2.73624 2.74127 2.09727 2.07929 2.07127 2.07167 2.07937 2.08539 1.95602 2.02844 1.84878 1.92432 1.84941 1.84259 1.95124 1.87228 1.91662 1.89800 1.92573 1.89843 2.18784 2.02778 2.05120 2.12044 2.07811 2.08407 2.07625 1.99049 1.95131 1.99052 2.04815 2.00957 1.87682 2.14016 1.93497 1.92013 1.69695 1.84363 2.15817 2.07392 2.04600 1.49337 1.69871 1.56176 1.52752 1.91653 1.91873 1.91887 1.90536 1.90152 1.90261 2.10815 2.08713 2.04428 1.93418 1.96211 1.90255 1.87861 1.89922 1.88563 1.90478 1.93602 1.93583 1.88445 1.90052 1.90121 3.22623 3.08928 3.14617 3.18036 3.19439 3.10714 3.14243 3.13866 -1.77353 2.43037 0.37000 0.46111 -1.61817 2.60464 2.50063 0.42135 -1.63902 2.33401 -1.69887 0.49849 -1.69909 0.55122 2.74858 0.29106 2.54136 -1.54446 1.37893 -1.79862 -2.84025 0.26539 -0.75941 2.34622 -0.72279 -3.08557 2.61783 0.25505 -0.15580 3.09720 2.78435 -0.24583 0.80064 -3.05674 -2.30488 0.12094 0.58745 -2.66391 2.81918 -0.43218 -1.64984 1.38199 1.05161 -2.12725 -0.90178 2.20254 -2.87729 0.22703 2.88799 0.06833 -0.14933 -2.96900 0.55510 2.64281 -1.53297 -2.55291 -0.46519 1.64221 -0.95862 1.14451 -3.04839 1.86867 -2.31139 -0.22111 -3.06038 -0.98628 1.12899 0.39158 2.46567 -1.70224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.026733 0.003499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.213969e-09 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 14 14 14 16 17 17 17 20 20 24 24 24 28 28 29 29 29 33 33 33 2 7 14 37 4 8 23 5 16 22 6 9 10 11 12 13 15 16 17 28 18 19 21 21 24 25 26 27 29 33 30 31 32 34 35 36 1.5552 1.102 1.5436 1.0977 1.4974 1.0993 1.1044 1.4103 1.4097 1.0892 1.3958 1.0955 1.0897 1.0943 1.0963 1.0938 1.0958 1.4701 2.0792 1.3644 2.3225 2.343 2.1099 1.1534 1.4546 1.098 1.098 1.098 1.448 1.4506 1.1098 1.1003 1.0961 1.0963 1.1004 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 2 2 6 3 3 10 4 4 12 1 1 1 15 15 16 3 3 14 14 14 18 19 20 20 20 25 25 26 16 16 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 5 5 5 6 6 6 14 14 14 14 14 14 16 16 16 17 17 17 17 24 24 24 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 7 14 37 14 37 37 4 8 23 8 23 23 16 22 22 6 9 9 10 11 11 12 13 13 15 16 17 16 17 17 14 28 28 18 19 21 21 25 26 27 26 27 27 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 112.0718 116.2211 105.9273 110.2555 105.9633 105.5727 111.7978 107.2738 109.8144 108.7473 110.3357 108.7719 125.3542 116.1832 117.5251 121.4919 119.0675 119.4088 118.9603 114.0469 111.8017 114.0482 117.3507 115.1398 107.5336 122.6224 110.8656 110.0156 97.2282 105.6317 123.6543 118.8267 117.2273 85.5638 97.3291 89.4801 87.5222 109.8107 109.9366 109.9406 109.1712 108.9497 109.0086 120.7881 119.5837 117.1288 110.8205 112.4206 109.0082 107.6363 108.8174 108.0388 109.136 110.9255 110.9149 107.9709 108.8917 108.9315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 A62 A63 A64 A65 14 18 21 17 14 18 21 17 17 20 21 17 17 20 21 19 24 20 21 19 24 19 21 13 13 19 21 13 -1 -1 -1 -1 -2 -2 -2 184.8513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0023 180.2604 182.221 183.0227 178.0256 180.0384 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 7 7 7 14 14 14 37 37 37 2 2 2 7 7 7 37 37 37 1 1 8 8 23 23 16 16 22 22 5 5 22 22 2 2 9 9 1 1 15 15 17 17 1 1 15 15 16 16 3 3 14 14 18 18 18 19 19 19 16 16 16 33 33 33 16 16 16 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 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 14 14 14 4 4 4 4 4 4 5 5 5 5 16 16 16 16 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 28 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 33 33 33 33 33 4 8 23 4 8 23 4 8 23 15 16 17 15 16 17 15 16 17 6 9 6 9 6 9 10 11 10 11 14 28 14 28 12 13 12 13 3 28 3 28 3 28 18 19 18 19 18 19 29 33 29 33 25 26 27 25 26 27 30 31 32 30 31 32 34 35 36 34 35 -101.6161 139.2497 21.1991 26.4192 -92.715 149.2344 143.2755 24.1412 -93.9093 133.7283 -97.3384 28.5607 -97.3516 31.5817 157.4808 16.6754 145.6088 -88.4922 79.0076 -103.0547 -162.7334 15.2043 -43.5105 134.4273 -41.413 -176.7902 149.9907 14.6134 -8.9283 177.4553 159.5302 -14.0862 45.8722 -175.1395 -132.0587 6.9296 33.6598 -152.6293 161.5285 -24.7605 -94.5271 79.1838 60.2527 -121.8833 -51.6689 126.1951 -164.8573 13.0067 165.469 3.9137 -8.5567 -170.112 31.0232 150.643 -88.6175 -147.0513 -27.4315 93.308 -54.9241 65.5763 -174.6592 107.0676 -132.432 -12.6676 -175.346 -56.5092 64.6873 22.4361 141.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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:6,5,29,33,4,3,2,1,14,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3C3C3C3HHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555130 0.000000 3.168264 3.765156 0.000000 2.528082 1.497466 3.316483 0.000000 2.993897 3.137567 1.410204 2.714537 0.000000 3.272701 2.524740 2.807991 1.395799 1.897108 0.000000 1.102049 2.218439 3.028322 3.151365 2.712578 3.504130 0.000000 2.154833 1.099322 4.708308 2.123594 4.204954 3.394516 3.006377 0.000000 3.229054 2.244298 3.969772 1.095611 3.617584 2.156505 4.041555 2.399299 0.000000 2.419728 2.618980 2.159667 2.728775 1.089702 2.266147 1.896631 3.710444 3.775276 0.000000 4.039574 4.030520 2.108134 3.481442 1.094300 2.324404 3.644622 5.107335 4.353963 1.808511 0.000000 3.645726 2.782692 3.394496 2.096956 2.130017 1.096254 3.636016 3.697549 2.976318 2.185127 2.232230 0.000000 4.199202 3.497335 3.108401 2.132338 2.483985 1.093861 4.483055 4.248077 2.438938 3.161658 2.638743 1.848547 0.000000 1.543583 2.630968 2.538585 2.864117 3.046484 3.485982 2.185305 3.120131 3.257255 2.986244 4.128151 4.205026 4.106241 0.000000 2.145360 3.407584 3.409485 3.842559 4.065886 4.572518 2.742706 3.654985 4.105740 3.930166 5.134680 5.275061 5.174450 1.095771 0.000000 2.644193 3.613999 1.409677 3.431507 2.505175 3.489037 2.794758 4.340028 3.894688 2.857765 3.428313 4.229713 3.879619 1.469996 2.112609 0.000000 2.998625 3.128392 3.695450 2.709633 4.131014 3.640867 3.957495 3.164045 2.313089 4.348479 5.101628 4.617478 3.885295 2.079299 2.469556 2.851307 0.000000 3.183113 3.384872 5.390264 3.858802 5.613928 5.145657 4.241044 2.776465 3.563729 5.393483 6.674365 5.859645 5.698086 2.995447 2.752241 4.354889 2.322510 0.000000 4.425717 4.455511 3.141615 3.361425 3.807679 3.420150 5.034888 4.889848 3.034924 4.562133 4.420467 4.502333 3.031962 3.325000 3.987616 2.947762 2.343040 4.663281 0.000000 6.058855 5.673119 6.633841 4.969174 6.980084 5.882997 7.095143 5.272105 3.958043 7.320328 7.767723 6.854148 5.698369 5.333734 5.510336 5.961824 3.262668 3.966503 3.954329 0.000000 4.947954 4.666830 5.544432 4.001508 5.911697 4.944411 5.969682 4.365423 3.079003 6.226903 6.750285 5.938330 4.865876 4.183883 4.408498 4.836750 2.109821 3.122714 3.085062 1.153442 0.000000 4.249924 4.782130 1.089164 4.137310 2.128542 3.419237 4.093061 5.715038 4.674248 3.054169 2.350590 4.000641 3.403625 3.476200 4.254078 2.143034 4.367454 6.267448 3.224305 7.043158 6.020176 0.000000 2.191243 1.104373 4.205669 2.147204 3.264406 2.740930 2.373688 1.791436 3.033399 2.516008 3.964342 2.541841 3.799781 3.505102 4.281695 4.316138 4.215466 4.377666 5.330742 6.677865 5.709083 5.204152 0.000000 7.478099 7.007919 8.034498 6.281499 8.361530 7.159376 8.525222 6.527827 5.223313 8.722720 9.099548 8.098872 6.884875 6.785201 6.922547 7.393389 4.716820 5.200774 5.212194 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2.41140 2.42091 2.43230 2.43532 2.45519 2.46456 2.47741 2.48675 2.53434 2.55394 2.56716 2.57171 2.58852 2.61137 2.62501 2.66082 2.67962 2.68772 2.70433 2.72467 2.74331 2.75238 2.75407 2.75918 2.79954 2.80654 2.82117 2.84745 2.85651 2.88730 2.89795 2.90956 2.91367 2.91492 2.91810 2.94153 2.96573 2.98345 2.99046 2.99518 3.03243 3.05842 3.13130 3.24374 3.29233 3.40445 51.41204 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 Pd Cl Cl C N H H C H H H N C H H H C H H H H 0.111317 0.058972 -0.065672 -0.080005 0.023292 0.057622 -0.002227 0.035367 0.086342 0.028169 0.023014 0.047430 0.042132 -0.157283 0.009825 0.132541 -0.184835 -0.299660 -0.299997 -0.280061 0.201574 -0.016691 0.005672 0.086716 0.083433 0.080737 0.078367 -0.282476 0.118745 0.066063 0.043368 0.017834 0.124603 0.020167 0.026793 0.038550 0.020260 -0.00000 1.0364 -1.0425 -2.8191 3.1793 -94.2546 -123.1584 -135.4715 -9.0433 -10.8324 -10.8286 23.3736 -5.5303 -17.8433 -9.0433 -10.8324 -10.8286 228.3357 -20.1996 -1.0133 -4.2380 -50.2860 -61.0424 5.9779 -5.8116 5.4306 8.8895 -2831.2818 -1913.2784 -1399.5359 -174.0129 -164.4746 13.0374 -23.1982 -17.7074 -22.1147 -866.1295 -805.2544 -560.4794 17.5568 -12.9352 -24.3810 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:6,5,29,33,4,3,2,1,14,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3C3C3C3HHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555175 0.000000 3.167873 3.765137 0.000000 2.527931 1.497449 3.316124 0.000000 2.993677 3.137707 1.410297 2.714104 0.000000 3.272477 2.524740 2.808087 1.395803 1.896686 0.000000 1.102023 2.218341 3.027023 3.150436 2.711309 3.502736 0.000000 2.154627 1.099329 4.707684 2.123449 4.204845 3.394496 3.006584 0.000000 3.228599 2.244201 3.968487 1.095491 3.616526 2.156397 4.040426 2.399051 0.000000 2.419849 2.619441 2.159771 2.728597 1.089694 2.265606 1.895682 3.710902 3.774724 0.000000 4.039457 4.030826 2.108128 3.481056 1.094312 2.323890 3.643517 5.107510 4.352951 1.808508 0.000000 3.645100 2.782449 3.394713 2.096940 2.129873 1.096263 3.634240 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4.267827 5.381605 3.715414 5.282453 4.940591 5.660140 4.659893 5.730137 5.347255 5.256317 5.814384 6.535649 5.876498 2.785341 2.360133 2.445503 3.320275 4.409946 3.667267 5.742953 4.782635 3.997313 6.284143 7.035367 7.303212 7.190455 7.838083 1.447955 0.000000 4.244860 5.115885 3.990490 4.886703 5.088516 5.425470 4.868626 5.318476 4.739423 5.435336 6.002904 6.390783 5.567671 2.744772 2.405108 2.740098 2.546555 3.751733 3.090236 4.654476 3.734192 4.327495 6.120899 5.930466 6.196691 6.101582 6.748968 2.114393 1.109825 0.000000 4.060863 5.347608 4.193106 5.550180 5.287187 6.070438 4.416790 5.609596 5.691949 5.384647 6.231671 6.857943 6.456579 2.781819 1.987787 2.829622 3.653073 4.148970 4.522478 6.190439 5.214743 4.657168 6.211327 7.490878 7.639322 7.766015 8.284660 2.126633 1.100313 1.783916 0.000000 5.347693 6.460788 4.452070 6.282664 5.774690 6.565528 5.677149 6.815642 6.302861 6.177489 6.553699 7.456291 6.674405 3.867672 3.430659 3.336619 4.257441 5.369617 4.252631 6.313507 5.463452 4.507262 7.354630 7.499787 7.738901 7.520104 8.377947 2.081289 1.096069 1.793828 1.777350 0.000000 5.059606 6.008651 2.761686 5.561875 4.164930 5.307705 5.074545 6.714154 5.839601 4.834297 4.644280 6.073246 5.290093 3.758843 3.970646 2.433106 4.537476 6.269548 3.601124 7.012481 6.050750 2.353627 6.686175 8.295121 8.821415 8.268749 8.979709 1.450618 2.473141 3.130258 3.296910 2.492638 0.000000 5.879183 6.918141 3.839046 6.525794 5.245972 6.361517 5.925691 7.545326 6.725144 5.866749 5.730325 7.152663 6.323508 4.503713 4.486388 3.331400 5.176276 6.765649 4.327135 7.421205 6.531468 3.434320 7.644214 8.631879 9.078022 8.533691 9.409653 2.085366 2.523521 3.279009 3.314883 2.065075 1.096281 0.000000 5.226443 6.209628 2.660465 5.841601 3.957095 5.400748 5.007793 7.033043 6.292807 4.595033 4.265409 6.003245 5.448678 4.152974 4.449671 2.730307 5.260519 6.922285 4.337337 7.927148 6.922811 2.122921 6.730184 9.243601 9.799649 9.248966 9.871324 2.110745 3.324582 4.087167 3.945655 3.395135 1.100355 1.776790 0.000000 5.390969 6.087521 2.827096 5.376487 4.137998 5.007180 5.507515 6.792870 5.538679 4.985023 4.503182 5.839241 4.771568 4.092054 4.483570 2.786676 4.446336 6.455813 2.970003 6.598412 5.712409 2.187257 6.784067 7.816353 8.444529 7.698803 8.455916 2.113060 3.057049 3.378366 4.035034 3.088130 1.103543 1.789709 1.793463 0.000000 1.097734 2.135543 4.169622 3.349650 4.080122 4.282311 1.756382 2.226809 3.875101 3.433478 5.115640 4.617934 5.206125 2.120744 2.189785 3.425392 3.381574 2.763327 5.191963 6.236925 5.178246 5.236572 2.705476 7.610743 7.840199 8.316060 7.939877 4.386481 4.536978 4.490482 4.089383 5.609805 5.744171 6.440063 5.968406 6.174401 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:6,5,29,33,4,3,2,1,14,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3C3C3C3HHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4323680 0.2679052 0.2425448 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. CalDSu exits because no D1Ps are significant. 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. 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. 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. 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= 1.33D-01 9.91D-02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.97D-02 2.44D-02. 108 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 2.51D-04 2.52D-03. 108 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 2.25D-06 1.70D-04. 108 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.19D-08 1.05D-05. 108 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 4.73D-11 7.09D-07. 78 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.46D-13 3.71D-08. 7 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 4.05D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 733 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 46 17 17 6 7 1 1 6 1 1 1 7 6 1 1 1 6 1 1 1 1 0.000032155 0.000020626 -0.000015443 -0.000054399 -0.000071656 0.000036760 -0.000035134 0.000066606 -0.000024615 0.000083937 0.000048062 -0.000030861 0.000047169 -0.000045590 0.000040680 -0.000033621 -0.000023876 0.000028320 0.000007141 0.000006291 0.000026310 0.000004428 0.000021037 -0.000000985 -0.000077262 -0.000027927 -0.000006765 0.000016050 -0.000006686 0.000005753 0.000009528 0.000002391 0.000012425 -0.000013215 -0.000014023 -0.000016085 -0.000038360 0.000003731 -0.000014728 0.000039304 0.000040035 -0.000043154 0.000024784 -0.000007246 -0.000010236 -0.000001093 0.000006975 -0.000034382 -0.000031767 0.000003406 0.000014269 -0.000024399 -0.000005776 0.000001727 0.000019144 0.000056820 -0.000039489 0.000020148 -0.000042488 0.000019108 -0.000002567 0.000026115 -0.000005041 -0.000009906 0.000006224 -0.000004957 0.000019140 -0.000014419 -0.000000500 -0.000012154 0.000049902 -0.000008507 -0.000002419 -0.000016985 0.000009471 -0.000000425 0.000002912 -0.000000795 0.000011468 -0.000016308 -0.000012453 -0.000011166 0.000012350 0.000087438 0.000024136 -0.000041002 -0.000080606 0.000017590 0.000005826 -0.000010249 0.000022098 0.000006911 0.000025834 0.000001969 -0.000049066 -0.000000304 -0.000005680 0.000009432 0.000037662 -0.000012197 -0.000020218 0.000020337 -0.000031259 0.000005103 0.000001369 0.000006311 -0.000005626 -0.000001017 -0.000009479 0.000008141 -0.000006293 0.000087438 0.000029005 9 -1625.05622432 PT53710.300S 2022-11-16T17:30:55.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 17 18 19 20 21 24 28 29 33 C C C C C C C C Pd Cl Cl C N C N C C 0.129350 0.100011 -0.082363 0.006337 0.074475 0.147184 -0.147457 0.132541 -0.184835 -0.299660 -0.299997 -0.280061 0.201574 0.329254 -0.282476 0.246010 0.210114 -0.00000 -100.23863 -100.23124 -14.14373 -14.12933 -10.12870 -10.11864 -10.10445 -10.08988 -10.08168 -10.07988 -10.07759 -10.06560 -10.05218 -10.05156 -10.04951 -10.03913 -9.08153 -9.07524 -7.10578 -7.09961 -7.09767 -7.09714 -7.09124 -7.09083 -3.39881 -2.13190 -2.12820 -2.09957 -0.99197 -0.97211 -0.86634 -0.82857 -0.81803 -0.80037 -0.76178 -0.74609 -0.74256 -0.73225 -0.70419 -0.66285 -0.62258 -0.59467 -0.57308 -0.56413 -0.54937 -0.52072 -0.52028 -0.51928 -0.51547 -0.51353 -0.50568 -0.48000 -0.47159 -0.46691 -0.45257 -0.44018 -0.43085 -0.42587 -0.41975 -0.41382 -0.41284 -0.40362 -0.39340 -0.38692 -0.37700 -0.37407 -0.36057 -0.34441 -0.33629 -0.32675 -0.29796 -0.29522 -0.28947 -0.28171 -0.27558 -0.25452 -0.25075 -0.24399 -0.21756 -0.06873 -0.01791 0.03463 0.04214 0.05810 0.07079 0.09372 0.10276 0.10781 0.11628 0.12369 0.12712 0.13292 0.14332 0.15291 0.15810 0.16203 0.16528 0.17580 0.17890 0.18341 0.18895 0.19180 0.19596 0.20802 0.21135 0.21506 0.22525 0.23431 0.24406 0.25304 0.26165 0.27217 0.27760 0.28800 0.29843 0.31879 0.33089 0.33761 0.34772 0.35686 0.36591 0.37677 0.39787 0.41637 0.43356 0.43471 0.44681 0.45863 0.46537 0.48056 0.48352 0.48849 0.49920 0.50603 0.51130 0.51484 0.52749 0.53214 0.53964 0.54176 0.55698 0.57242 0.58011 0.58975 0.59494 0.60164 0.61436 0.61839 0.63709 0.64194 0.64740 0.65304 0.66020 0.66095 0.66514 0.67217 0.67606 0.68186 0.68836 0.69452 0.70270 0.70571 0.70982 0.71377 0.71529 0.71790 0.72240 0.72328 0.73777 0.74303 0.74595 0.75193 0.75961 0.76123 0.76896 0.77315 0.78438 0.79520 0.80447 0.81491 0.82576 0.83849 0.84493 0.85707 0.86927 0.88060 0.88903 0.89379 0.90136 0.90648 0.91320 0.92336 0.92964 0.93324 0.94163 0.96625 0.97382 0.98178 0.98847 0.99467 1.01537 1.04192 1.05197 1.05346 1.05990 1.07038 1.08831 1.11888 1.12385 1.14502 1.15627 1.16206 1.17190 1.18323 1.20184 1.21324 1.22781 1.24566 1.25450 1.27436 1.28079 1.28817 1.30358 1.32094 1.35659 1.37653 1.39873 1.40707 1.42668 1.43958 1.45291 1.48813 1.49329 1.49665 1.49759 1.51432 1.53014 1.54733 1.54992 1.55337 1.56335 1.57533 1.58028 1.59281 1.60466 1.60861 1.62218 1.64634 1.66023 1.70004 1.70783 1.71183 1.72836 1.73925 1.74695 1.75315 1.75355 1.75484 1.76098 1.77095 1.78507 1.79378 1.80041 1.80646 1.82056 1.82740 1.83499 1.84118 1.86599 1.87295 1.88004 1.88555 1.89981 1.91640 1.92568 1.94068 1.95056 1.95747 1.97571 1.98267 2.00071 2.01148 2.01434 2.02192 2.03201 2.04197 2.06140 2.06571 2.07707 2.09642 2.11801 2.13193 2.13580 2.15341 2.17297 2.18300 2.19928 2.20308 2.21671 2.22415 2.22705 2.23527 2.24609 2.26676 2.27414 2.30549 2.33230 2.34797 2.35308 2.35470 2.36553 2.37233 2.37760 2.38185 2.39450 2.39842 2.41132 2.42088 2.43239 2.43525 2.45523 2.46455 2.47735 2.48674 2.53430 2.55390 2.56710 2.57163 2.58844 2.61137 2.62508 2.66070 2.67956 2.68768 2.70443 2.72480 2.74316 2.75245 2.75407 2.75911 2.79953 2.80652 2.82120 2.84751 2.85642 2.88738 2.89800 2.90961 2.91367 2.91487 2.91813 2.94149 2.96569 2.98342 2.99051 2.99522 3.03246 3.05844 3.13142 3.24369 3.29232 3.40444 51.41204 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 Pd Cl Cl C N H H C H H H N C H H H C H H H H 0.111176 0.058961 -0.065739 -0.079818 0.023146 0.057597 -0.002267 0.035357 0.086361 0.028230 0.023036 0.047475 0.042177 -0.157209 0.009821 0.132602 -0.184859 -0.299609 -0.300169 -0.280066 0.201571 -0.016702 0.005708 0.086683 0.083026 0.081107 0.078410 -0.282403 0.118767 0.066075 0.043375 0.017792 0.124691 0.020113 0.026771 0.038533 0.020278 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 337.769 28.358 311.731 9.721 -20.262 273.192 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0331 -1.0462 -2.8251 3.1848 -94.2549 -123.2029 -135.4243 -9.0626 -10.8142 -10.8550 23.3725 -5.5756 -17.7969 -9.0626 -10.8142 -10.8550 228.3492 -19.6460 -0.5945 -4.2437 -50.3324 -61.0787 5.9800 -6.2973 5.0692 8.6627 -2831.4199 -1916.8168 -1401.1959 -175.1046 -165.1298 15.8162 -22.7214 -15.4018 -20.8652 -865.9874 -804.7910 -558.7614 15.2506 -14.4981 -26.4497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.0562243 7.821E-9 9.57E-7 17.370023,-4.2000552,-13.1699677,6.7563735,8.0433728,-8.0951966 C01 [X(C12H20Cl2N2Pd1)] 0.4056766 0.4146209 1.1106298 -0.000000117 -0.000000460 0.000000552 -0.000000201 -0.000000059 0.000000890 -0.000000454 0.000000244 -0.000000276 -0.000000571 -0.000000451 0.000001828 0.000000378 0.000000406 0.000000524 -0.000000248 0.000001321 0.000000588 -0.000000230 -0.000000298 0.000000819 -0.000000167 -0.000000109 0.000001025 0.000000151 0.000000467 0.000000468 -0.000000137 0.000000298 0.000000633 -0.000000036 0.000000821 0.000000489 -0.000000039 0.000000732 0.000000951 0.000000320 0.000001498 0.000000129 0.000000213 -0.000000140 0.000000662 0.000000057 -0.000000657 -0.000000044 -0.000000025 -0.000000150 -0.000000657 -0.000000566 0.000000401 -0.000000638 -0.000000030 -0.000000876 0.000000317 0.000000174 0.000000467 -0.000000148 0.000000593 -0.000000747 -0.000000269 -0.000000566 0.000000429 -0.000000687 0.000000129 0.000000409 -0.000000289 -0.000000187 0.000000070 0.000001238 0.000002546 -0.000005270 -0.000000599 -0.000002126 0.000003594 -0.000000823 -0.000000588 0.000000186 -0.000003055 0.000000789 0.000001189 0.000002243 0.000000331 -0.000000121 -0.000000476 0.000000064 -0.000000554 -0.000000742 0.000000085 -0.000000641 -0.000000559 -0.000000027 -0.000000904 -0.000000550 0.000000066 -0.000000676 -0.000001011 0.000000088 0.000000020 -0.000000785 0.000000135 -0.000000194 -0.000001070 0.000000188 0.000000089 -0.000000601 0.000000302 0.000000403 -0.000000858 -0.000000292 -0.000000738 0.000000784 349.4678 AuxInfo=1/1/N:6,5,29,33,4,3,2,1,14,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3C3C3C3HHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-13-07 SEFOFDAU Title Card Required 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:6,5,29,33,4,3,2,1,14,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3C3C3C3HHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 14 14 14 16 17 17 17 20 20 24 24 24 28 28 29 29 29 33 33 33 2 7 14 37 4 8 23 5 16 22 6 9 10 11 12 13 15 16 17 28 18 19 21 21 24 25 26 27 29 33 30 31 32 34 35 36 1.5552 1.102 1.5436 1.0977 1.4974 1.0993 1.1044 1.4103 1.4097 1.0892 1.3958 1.0955 1.0897 1.0943 1.0963 1.0938 1.0958 1.4701 2.0792 1.3644 2.3225 2.343 2.1099 1.1534 1.4546 1.098 1.098 1.098 1.448 1.4506 1.1098 1.1003 1.0961 1.0963 1.1004 1.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 2 2 6 3 3 10 4 4 12 1 1 1 15 15 16 3 3 14 14 14 18 19 20 20 20 25 25 26 16 16 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 5 5 5 6 6 6 14 14 14 14 14 14 16 16 16 17 17 17 17 24 24 24 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 7 14 37 14 37 37 4 8 23 8 23 23 16 22 22 6 9 9 10 11 11 12 13 13 15 16 17 16 17 17 14 28 28 18 19 21 21 25 26 27 26 27 27 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 112.0718 116.2211 105.9273 110.2555 105.9633 105.5727 111.7978 107.2738 109.8144 108.7473 110.3357 108.7719 125.3542 116.1832 117.5251 121.4919 119.0675 119.4088 118.9603 114.0469 111.8017 114.0482 117.3507 115.1398 107.5336 122.6224 110.8656 110.0156 97.2282 105.6317 123.6543 118.8267 117.2273 85.5638 97.3291 89.4801 87.5222 109.8107 109.9366 109.9406 109.1712 108.9497 109.0086 120.7881 119.5837 117.1288 110.8205 112.4206 109.0082 107.6363 108.8174 108.0388 109.136 110.9255 110.9149 107.9709 108.8917 108.9315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 A63 A64 A65 A66 14 18 21 17 14 18 21 17 17 17 20 21 17 17 20 21 21 19 24 20 21 19 24 20 19 21 13 13 19 21 13 13 -1 -1 -1 -1 -2 -2 -2 -2 184.8513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0023 180.2604 182.221 183.0227 178.0256 180.0384 179.8119 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 7 7 7 14 14 14 37 37 37 2 2 2 7 7 7 37 37 37 1 1 8 8 23 23 16 16 22 22 5 5 22 22 2 2 9 9 1 1 15 15 17 17 1 1 15 15 16 16 3 3 14 14 18 18 18 19 19 19 16 16 16 33 33 33 16 16 16 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 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 14 14 14 4 4 4 4 4 4 5 5 5 5 16 16 16 16 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 28 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 33 33 33 33 33 33 4 8 23 4 8 23 4 8 23 15 16 17 15 16 17 15 16 17 6 9 6 9 6 9 10 11 10 11 14 28 14 28 12 13 12 13 3 28 3 28 3 28 18 19 18 19 18 19 29 33 29 33 25 26 27 25 26 27 30 31 32 30 31 32 34 35 36 34 35 36 -101.6161 139.2497 21.1991 26.4192 -92.715 149.2344 143.2755 24.1412 -93.9093 133.7283 -97.3384 28.5607 -97.3516 31.5817 157.4808 16.6754 145.6088 -88.4922 79.0076 -103.0547 -162.7334 15.2043 -43.5105 134.4273 -41.413 -176.7902 149.9907 14.6134 -8.9283 177.4553 159.5302 -14.0862 45.8722 -175.1395 -132.0587 6.9296 33.6598 -152.6293 161.5285 -24.7605 -94.5271 79.1838 60.2527 -121.8833 -51.6689 126.1951 -164.8573 13.0067 165.469 3.9137 -8.5567 -170.112 31.0232 150.643 -88.6175 -147.0513 -27.4315 93.308 -54.9241 65.5763 -174.6592 107.0676 -132.432 -12.6676 -175.346 -56.5092 64.6873 22.4361 141.273 -97.5306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.15074 0.00002 0.00268 0.00278 0.00314 0.00670 0.01033 0.01122 0.01216 0.01446 0.01875 0.01928 0.02137 0.02378 0.02398 0.02750 0.02903 0.03021 0.03201 0.03464 0.03953 0.04013 0.04227 0.04562 0.04652 0.05305 0.05694 0.05708 0.05833 0.05918 0.05930 0.06011 0.06174 0.06823 0.06913 0.07258 0.07441 0.08485 0.08690 0.09340 0.09862 0.10086 0.10389 0.10803 0.11098 0.11408 0.11791 0.12062 0.12095 0.12329 0.12665 0.12749 0.13949 0.14373 0.14987 0.15254 0.16078 0.16403 0.16920 0.17277 0.17398 0.17536 0.18552 0.18999 0.20499 0.20719 0.25345 0.26765 0.28565 0.30373 0.31445 0.31984 0.32813 0.33728 0.33965 0.34063 0.34591 0.34628 0.34936 0.35077 0.35308 0.35336 0.35554 0.35683 0.35686 0.35705 0.36015 0.36104 0.36205 0.36288 0.36729 0.37279 0.37439 0.37504 0.38397 0.41304 0.46189 0.48608 0.52543 0.60638 0.64492 1.14950 1.35468 1.44175 1.95974 D35 D33 R8 D25 A22 1 -0.38617 -0.37028 -0.27779 0.26838 0.26271 R11 D27 D28 A7 A19 Angle between quadratic step and forces= 87.41 degrees. 1 2 3 0.00088591 0.00000143 0.00000000 0.00000139 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.93886 2.08252 2.91700 2.07442 2.82977 2.07743 2.08694 2.66508 2.66398 2.05821 2.63768 2.07018 2.05922 2.06795 2.07164 2.06706 2.07069 2.77804 3.92904 2.57828 4.38889 4.42765 3.98712 2.17970 2.74881 2.07497 2.07486 2.07495 2.73624 2.74127 2.09727 2.07929 2.07127 2.07167 2.07937 2.08539 1.95602 2.02844 1.84878 1.92432 1.84941 1.84259 1.95124 1.87228 1.91662 1.89800 1.92572 1.89843 2.18784 2.02778 2.05120 2.12043 2.07812 2.08408 2.07625 1.99049 1.95131 1.99052 2.04816 2.00957 1.87682 2.14016 1.93497 1.92013 1.69695 1.84362 2.15817 2.07392 2.04600 1.49337 1.69871 1.56172 1.52755 1.91656 1.91876 1.91883 1.90540 1.90153 1.90256 2.10815 2.08713 2.04428 1.93418 1.96211 1.90255 1.87861 1.89922 1.88563 1.90478 1.93602 1.93583 1.88445 1.90052 1.90121 3.22626 3.08927 3.14614 3.18036 3.19435 3.10713 3.14226 3.13831 -1.77354 2.43037 0.36999 0.46110 -1.61818 2.60463 2.50063 0.42134 -1.63903 2.33400 -1.69887 0.49848 -1.69911 0.55121 2.74856 0.29104 2.54135 -1.54448 1.37894 -1.79864 -2.84023 0.26537 -0.75940 2.34620 -0.72279 -3.08557 2.61783 0.25505 -0.15583 3.09718 2.78433 -0.24585 0.80062 -3.05676 -2.30486 0.12094 0.58747 -2.66388 2.81920 -0.43215 -1.64981 1.38202 1.05161 -2.12727 -0.90179 2.20252 -2.87730 0.22701 2.88798 0.06831 -0.14934 -2.96901 0.54146 2.62922 -1.54667 -2.56653 -0.47877 1.62853 -0.95861 1.14452 -3.04838 1.86868 -2.31137 -0.22109 -3.06037 -0.98627 1.12901 0.39158 2.46568 -1.70223 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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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-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 2.93886 2.08252 2.91700 2.07442 2.82977 2.07743 2.08694 2.66508 2.66398 2.05821 2.63768 2.07018 2.05922 2.06795 2.07164 2.06706 2.07069 2.77804 3.92903 2.57828 4.38889 4.42766 3.98712 2.17970 2.74881 2.07497 2.07486 2.07495 2.73624 2.74127 2.09727 2.07929 2.07127 2.07167 2.07937 2.08539 1.95602 2.02844 1.84878 1.92432 1.84941 1.84259 1.95124 1.87228 1.91662 1.89800 1.92573 1.89843 2.18784 2.02778 2.05120 2.12044 2.07811 2.08408 2.07625 1.99049 1.95131 1.99052 2.04815 2.00957 1.87682 2.14016 1.93497 1.92013 1.69695 1.84363 2.15817 2.07392 2.04600 1.49337 1.69871 1.56173 1.52754 1.91654 1.91872 1.91888 1.90536 1.90156 1.90257 2.10815 2.08713 2.04428 1.93418 1.96211 1.90255 1.87861 1.89922 1.88563 1.90478 1.93602 1.93583 1.88445 1.90052 1.90121 3.22625 3.08927 3.14618 3.18043 3.19439 3.10714 3.14240 3.13854 -1.77354 2.43037 0.37000 0.46110 -1.61818 2.60464 2.50063 0.42135 -1.63902 2.33401 -1.69887 0.49849 -1.69910 0.55121 2.74858 0.29105 2.54136 -1.54446 1.37894 -1.79862 -2.84024 0.26538 -0.75941 2.34622 -0.72279 -3.08557 2.61783 0.25505 -0.15581 3.09720 2.78434 -0.24584 0.80063 -3.05674 -2.30487 0.12094 0.58746 -2.66390 2.81918 -0.43217 -1.64983 1.38200 1.05161 -2.12726 -0.90179 2.20253 -2.87730 0.22702 2.88799 0.06832 -0.14933 -2.96900 0.54490 2.63253 -1.54331 -2.56310 -0.47547 1.63188 -0.95861 1.14452 -3.04839 1.86867 -2.31139 -0.22110 -3.06037 -0.98628 1.12900 0.39158 2.46567 -1.70223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.007199 0.000886 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.017512e-09 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 14 14 14 16 17 17 17 20 20 24 24 24 28 28 29 29 29 33 33 33 2 7 14 37 4 8 23 5 16 22 6 9 10 11 12 13 15 16 17 28 18 19 21 21 24 25 26 27 29 33 30 31 32 34 35 36 1.5552 1.102 1.5436 1.0977 1.4974 1.0993 1.1044 1.4103 1.4097 1.0892 1.3958 1.0955 1.0897 1.0943 1.0963 1.0938 1.0958 1.4701 2.0792 1.3644 2.3225 2.343 2.1099 1.1534 1.4546 1.098 1.098 1.098 1.448 1.4506 1.1098 1.1003 1.0961 1.0963 1.1004 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 2 2 6 3 3 10 4 4 12 1 1 1 15 15 16 3 3 14 14 14 18 19 20 20 20 25 25 26 16 16 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 5 5 5 6 6 6 14 14 14 14 14 14 16 16 16 17 17 17 17 24 24 24 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 7 14 37 14 37 37 4 8 23 8 23 23 16 22 22 6 9 9 10 11 11 12 13 13 15 16 17 16 17 17 14 28 28 18 19 21 21 25 26 27 26 27 27 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 112.0718 116.2211 105.9273 110.2555 105.9633 105.5727 111.7978 107.2738 109.8144 108.7473 110.3357 108.7719 125.3542 116.1832 117.5251 121.4919 119.0675 119.4088 118.9603 114.0469 111.8017 114.0482 117.3507 115.1398 107.5336 122.6224 110.8656 110.0156 97.2282 105.6317 123.6543 118.8267 117.2273 85.5638 97.3291 89.4801 87.5222 109.8107 109.9366 109.9406 109.1712 108.9497 109.0086 120.7881 119.5837 117.1288 110.8205 112.4206 109.0082 107.6363 108.8174 108.0388 109.136 110.9255 110.9149 107.9709 108.8917 108.9315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 A62 A63 A64 A65 14 18 21 17 14 18 21 17 17 20 21 17 17 20 21 19 24 20 21 19 24 19 21 13 13 19 21 13 -1 -1 -1 -1 -2 -2 -2 184.8513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0023 180.2604 182.221 183.0227 178.0256 180.0384 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 7 7 7 14 14 14 37 37 37 2 2 2 7 7 7 37 37 37 1 1 8 8 23 23 16 16 22 22 5 5 22 22 2 2 9 9 1 1 15 15 17 17 1 1 15 15 16 16 3 3 14 14 18 18 18 19 19 19 16 16 16 33 33 33 16 16 16 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 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 14 14 14 4 4 4 4 4 4 5 5 5 5 16 16 16 16 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 28 28 28 28 24 24 24 24 24 24 29 29 29 29 29 29 33 33 33 33 33 4 8 23 4 8 23 4 8 23 15 16 17 15 16 17 15 16 17 6 9 6 9 6 9 10 11 10 11 14 28 14 28 12 13 12 13 3 28 3 28 3 28 18 19 18 19 18 19 29 33 29 33 25 26 27 25 26 27 30 31 32 30 31 32 34 35 36 34 35 -101.6161 139.2497 21.1991 26.4192 -92.715 149.2344 143.2755 24.1412 -93.9093 133.7283 -97.3384 28.5607 -97.3516 31.5817 157.4808 16.6754 145.6088 -88.4922 79.0076 -103.0547 -162.7334 15.2043 -43.5105 134.4273 -41.413 -176.7902 149.9907 14.6134 -8.9283 177.4553 159.5302 -14.0862 45.8722 -175.1395 -132.0587 6.9296 33.6598 -152.6293 161.5285 -24.7605 -94.5271 79.1838 60.2527 -121.8833 -51.6689 126.1951 -164.8573 13.0067 165.469 3.9137 -8.5567 -170.112 31.0232 150.643 -88.6175 -147.0513 -27.4315 93.308 -54.9241 65.5763 -174.6592 107.0676 -132.432 -12.6676 -175.346 -56.5092 64.6873 22.4361 141.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1815.4784564980 37 37 37 1.00e+00 60 F 0.000000 1.555175 0.000000 3.167873 3.765137 0.000000 2.527931 1.497449 3.316124 0.000000 2.993677 3.137707 1.410297 2.714104 0.000000 3.272477 2.524740 2.808087 1.395803 1.896686 0.000000 1.102023 2.218341 3.027023 3.150436 2.711309 3.502736 0.000000 2.154627 1.099329 4.707684 2.123449 4.204845 3.394496 3.006584 0.000000 3.228599 2.244201 3.968487 1.095491 3.616526 2.156397 4.040426 2.399051 0.000000 2.419849 2.619441 2.159771 2.728597 1.089694 2.265606 1.895682 3.710902 3.774724 0.000000 4.039457 4.030826 2.108128 3.481056 1.094312 2.323890 3.643517 5.107510 4.352951 1.808508 0.000000 3.645100 2.782449 3.394713 2.096940 2.129873 1.096263 3.634240 3.697626 2.976502 2.184337 2.232334 0.000000 4.199131 3.497453 3.108331 2.132526 2.483139 1.093840 4.481635 4.248146 2.439118 3.160840 2.637364 1.848548 0.000000 1.543611 2.631089 2.538780 2.864336 3.046937 3.486623 2.185188 3.119208 3.256597 2.986988 4.128572 4.205368 4.107107 0.000000 2.145360 3.407551 3.409788 3.842829 4.066311 4.573157 2.742852 3.653869 4.105316 3.930777 5.135083 5.275264 5.175473 1.095763 0.000000 2.643964 3.613980 1.409720 3.431314 2.505399 3.489368 2.794025 4.339124 3.893463 2.858189 3.428431 4.229941 3.880039 1.470078 2.112946 0.000000 2.998643 3.128604 3.696178 2.710835 4.132003 3.642797 3.957292 3.162652 2.313476 4.349562 5.102647 4.619071 3.887938 2.079157 2.469191 2.851526 0.000000 3.182292 3.383841 5.390187 3.859080 5.613741 5.146157 4.240328 2.774128 3.564366 5.393249 6.674230 5.859448 5.699476 2.994978 2.751745 4.354824 2.322502 0.000000 4.426512 4.457293 3.143511 3.364160 3.810696 3.424806 5.035321 4.889992 3.035985 4.565026 4.423730 4.507115 3.037707 3.324980 3.986919 2.947810 2.343012 4.663226 0.000000 6.059329 5.673555 6.633966 4.970192 6.980475 5.884475 7.095271 5.271457 3.958909 7.321083 7.768020 6.855631 5.700583 5.333822 5.510592 5.961723 3.262777 3.968731 3.952472 0.000000 4.948036 4.666907 5.545145 4.002640 5.912581 4.946369 5.969529 4.363983 3.079860 6.227874 6.751228 5.940113 4.868853 4.183851 4.408388 4.836998 2.109893 3.123577 3.084465 1.153446 0.000000 4.249556 4.782214 1.089157 4.137161 2.128550 3.419586 4.091678 5.714506 4.673166 3.054089 2.350380 4.001169 3.403832 3.476424 4.254441 2.143060 4.368509 6.267751 3.226530 7.043531 6.021361 0.000000 2.191471 1.104361 4.206677 2.147411 3.265667 2.741396 2.374137 1.791510 3.033502 2.517487 3.965909 2.542075 3.800202 3.505676 4.281867 4.316915 4.215902 4.375993 5.333606 6.678196 5.709156 5.205258 0.000000 7.479106 7.009047 8.034008 6.282750 8.361557 7.160669 8.525780 6.528358 5.224537 8.723447 9.099314 8.100392 6.886548 6.785373 6.923017 7.392841 4.716942 5.204199 5.209186 1.454607 2.608047 8.382723 7.972146 0.000000 7.855229 7.482332 8.677778 6.938903 9.051180 7.930268 8.931183 6.893659 5.914961 9.333849 9.859213 8.860965 7.757266 7.175490 7.158645 7.898087 5.174089 5.236811 5.975060 2.098611 3.152545 9.084762 8.466360 1.098028 0.000000 8.098171 7.697549 8.264308 6.838515 8.694668 7.563711 9.103786 7.330734 5.796729 9.172482 9.368667 8.546836 7.155936 7.256058 7.410017 7.673077 5.200227 6.000004 5.253320 2.100138 3.156247 8.476333 8.672661 1.097968 1.789698 0.000000 7.783244 7.101529 8.432926 6.334770 8.590961 7.197373 8.825139 6.577102 5.243826 8.923287 9.272203 8.054410 6.902532 7.265651 7.510684 7.917628 5.208162 5.638962 5.677922 2.100227 3.157425 8.809669 7.975785 1.098019 1.787276 1.787883 0.000000 3.811516 4.881741 2.388214 4.655984 3.716711 4.719129 3.973144 5.486372 4.934931 4.158062 4.492773 5.518980 4.925920 2.420320 2.522124 1.364367 3.408190 4.897682 3.223364 6.196222 5.148774 2.594537 5.646241 7.560634 7.999837 7.705523 8.236600 0.000000 4.267827 5.381605 3.715414 5.282453 4.940591 5.660140 4.659893 5.730137 5.347255 5.256317 5.814384 6.535649 5.876498 2.785341 2.360133 2.445503 3.320275 4.409946 3.667267 5.742953 4.782635 3.997313 6.284143 7.035367 7.303212 7.190455 7.838083 1.447955 0.000000 4.244860 5.115885 3.990490 4.886703 5.088516 5.425470 4.868626 5.318476 4.739423 5.435336 6.002904 6.390783 5.567671 2.744772 2.405108 2.740098 2.546555 3.751733 3.090236 4.654476 3.734192 4.327495 6.120899 5.930466 6.196691 6.101582 6.748968 2.114393 1.109825 0.000000 4.060863 5.347608 4.193106 5.550180 5.287187 6.070438 4.416790 5.609596 5.691949 5.384647 6.231671 6.857943 6.456579 2.781819 1.987787 2.829622 3.653073 4.148970 4.522478 6.190439 5.214743 4.657168 6.211327 7.490878 7.639322 7.766015 8.284660 2.126633 1.100313 1.783916 0.000000 5.347693 6.460788 4.452070 6.282664 5.774690 6.565528 5.677149 6.815642 6.302861 6.177489 6.553699 7.456291 6.674405 3.867672 3.430659 3.336619 4.257441 5.369617 4.252631 6.313507 5.463452 4.507262 7.354630 7.499787 7.738901 7.520104 8.377947 2.081289 1.096069 1.793828 1.777350 0.000000 5.059606 6.008651 2.761686 5.561875 4.164930 5.307705 5.074545 6.714154 5.839601 4.834297 4.644280 6.073246 5.290093 3.758843 3.970646 2.433106 4.537476 6.269548 3.601124 7.012481 6.050750 2.353627 6.686175 8.295121 8.821415 8.268749 8.979709 1.450618 2.473141 3.130258 3.296910 2.492638 0.000000 5.879183 6.918141 3.839046 6.525794 5.245972 6.361517 5.925691 7.545326 6.725144 5.866749 5.730325 7.152663 6.323508 4.503713 4.486388 3.331400 5.176276 6.765649 4.327135 7.421205 6.531468 3.434320 7.644214 8.631879 9.078022 8.533691 9.409653 2.085366 2.523521 3.279009 3.314883 2.065075 1.096281 0.000000 5.226443 6.209628 2.660465 5.841601 3.957095 5.400748 5.007793 7.033043 6.292807 4.595033 4.265409 6.003245 5.448678 4.152974 4.449671 2.730307 5.260519 6.922285 4.337337 7.927148 6.922811 2.122921 6.730184 9.243601 9.799649 9.248966 9.871324 2.110745 3.324582 4.087167 3.945655 3.395135 1.100355 1.776790 0.000000 5.390969 6.087521 2.827096 5.376487 4.137998 5.007180 5.507515 6.792870 5.538679 4.985023 4.503182 5.839241 4.771568 4.092054 4.483570 2.786676 4.446336 6.455813 2.970003 6.598412 5.712409 2.187257 6.784067 7.816353 8.444529 7.698803 8.455916 2.113060 3.057049 3.378366 4.035034 3.088130 1.103543 1.789709 1.793463 0.000000 1.097734 2.135543 4.169622 3.349650 4.080122 4.282311 1.756382 2.226809 3.875101 3.433478 5.115640 4.617934 5.206125 2.120744 2.189785 3.425392 3.381574 2.763327 5.191963 6.236925 5.178246 5.236572 2.705476 7.610743 7.840199 8.316060 7.939877 4.386481 4.536978 4.490482 4.089383 5.609805 5.744171 6.440063 5.968406 6.174401 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:6,5,29,33,4,3,2,1,14,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37CCC3C3C3C3HHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4323680 0.2679052 0.2425448 1 -1625.05622432 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. CalDSu exits because no D1Ps are significant. 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. 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. 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. 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= 2.46D+02 8.44D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 7.25D+01 1.58D+00. 111 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 2.41D+00 1.40D-01. 111 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 2.36D-02 1.48D-02. 111 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.21D-04 8.45D-04. 111 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 4.74D-07 6.88D-05. 76 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.41D-09 4.20D-06. 7 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 3.61D-12 2.23D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.00D-09 XBig12= 9.11D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.79D-15 Solved reduced A of dimension 752 with 114 vectors. Isotropic polarizability for W= 0.000000 216.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14392.300S 2022-11-16T17:34:25.000 -100.23863 -100.23124 -14.14373 -14.12933 -10.12870 -10.11864 -10.10445 -10.08988 -10.08168 -10.07988 -10.07759 -10.06560 -10.05218 -10.05156 -10.04951 -10.03913 -9.08153 -9.07524 -7.10578 -7.09961 -7.09767 -7.09714 -7.09124 -7.09083 -3.39881 -2.13190 -2.12820 -2.09957 -0.99197 -0.97211 -0.86634 -0.82857 -0.81803 -0.80037 -0.76178 -0.74609 -0.74256 -0.73225 -0.70419 -0.66285 -0.62258 -0.59467 -0.57308 -0.56413 -0.54937 -0.52072 -0.52028 -0.51928 -0.51547 -0.51353 -0.50568 -0.48000 -0.47159 -0.46691 -0.45257 -0.44018 -0.43085 -0.42587 -0.41975 -0.41382 -0.41284 -0.40362 -0.39340 -0.38692 -0.37700 -0.37407 -0.36057 -0.34441 -0.33629 -0.32675 -0.29796 -0.29522 -0.28947 -0.28171 -0.27558 -0.25452 -0.25075 -0.24399 -0.21756 -0.06873 -0.01791 0.03463 0.04214 0.05810 0.07079 0.09372 0.10276 0.10781 0.11628 0.12369 0.12712 0.13292 0.14332 0.15291 0.15810 0.16203 0.16528 0.17580 0.17890 0.18342 0.18895 0.19180 0.19596 0.20802 0.21135 0.21506 0.22525 0.23431 0.24406 0.25304 0.26165 0.27217 0.27760 0.28800 0.29843 0.31879 0.33089 0.33761 0.34772 0.35686 0.36591 0.37677 0.39787 0.41637 0.43356 0.43471 0.44681 0.45863 0.46537 0.48056 0.48352 0.48849 0.49920 0.50603 0.51130 0.51484 0.52749 0.53214 0.53964 0.54176 0.55698 0.57242 0.58011 0.58975 0.59494 0.60164 0.61436 0.61839 0.63709 0.64194 0.64740 0.65304 0.66020 0.66095 0.66514 0.67217 0.67606 0.68186 0.68836 0.69452 0.70270 0.70571 0.70982 0.71377 0.71529 0.71790 0.72240 0.72328 0.73777 0.74303 0.74595 0.75193 0.75961 0.76123 0.76896 0.77315 0.78438 0.79520 0.80447 0.81491 0.82576 0.83849 0.84493 0.85707 0.86927 0.88060 0.88903 0.89379 0.90136 0.90648 0.91320 0.92336 0.92964 0.93324 0.94163 0.96625 0.97382 0.98178 0.98847 0.99467 1.01537 1.04192 1.05197 1.05346 1.05990 1.07038 1.08831 1.11888 1.12385 1.14502 1.15627 1.16206 1.17190 1.18323 1.20184 1.21324 1.22781 1.24566 1.25450 1.27436 1.28079 1.28817 1.30358 1.32094 1.35659 1.37653 1.39873 1.40707 1.42668 1.43958 1.45291 1.48813 1.49329 1.49665 1.49759 1.51432 1.53014 1.54733 1.54992 1.55337 1.56335 1.57533 1.58028 1.59281 1.60466 1.60861 1.62218 1.64634 1.66023 1.70004 1.70783 1.71183 1.72836 1.73925 1.74695 1.75315 1.75355 1.75484 1.76098 1.77095 1.78507 1.79378 1.80041 1.80646 1.82056 1.82740 1.83499 1.84118 1.86599 1.87295 1.88004 1.88555 1.89981 1.91640 1.92568 1.94068 1.95056 1.95747 1.97571 1.98267 2.00071 2.01148 2.01434 2.02192 2.03201 2.04197 2.06140 2.06571 2.07707 2.09642 2.11801 2.13193 2.13580 2.15341 2.17297 2.18300 2.19928 2.20308 2.21671 2.22415 2.22705 2.23527 2.24609 2.26676 2.27414 2.30549 2.33230 2.34797 2.35308 2.35470 2.36553 2.37233 2.37760 2.38185 2.39450 2.39842 2.41132 2.42088 2.43239 2.43525 2.45523 2.46455 2.47735 2.48674 2.53430 2.55390 2.56710 2.57163 2.58844 2.61137 2.62508 2.66070 2.67956 2.68768 2.70443 2.72480 2.74316 2.75245 2.75407 2.75911 2.79953 2.80652 2.82120 2.84751 2.85642 2.88738 2.89800 2.90961 2.91367 2.91487 2.91813 2.94150 2.96569 2.98342 2.99051 2.99522 3.03246 3.05844 3.13142 3.24369 3.29232 3.40444 51.41204 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 Pd Cl Cl C N H H C H H H N C H H H C H H H H 0.111176 0.058961 -0.065738 -0.079819 0.023146 0.057597 -0.002267 0.035357 0.086361 0.028230 0.023036 0.047475 0.042177 -0.157209 0.009820 0.132603 -0.184860 -0.299609 -0.300169 -0.280067 0.201572 -0.016702 0.005708 0.086683 0.083026 0.081107 0.078410 -0.282403 0.118768 0.066075 0.043375 0.017792 0.124691 0.020113 0.026771 0.038533 0.020277 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 17 18 19 20 21 24 28 29 33 C C C C C C C C Pd Cl Cl C N C N C C 0.129187 0.100026 -0.082440 0.006542 0.074413 0.147250 -0.147388 0.132603 -0.184860 -0.299609 -0.300169 -0.280067 0.201572 0.329226 -0.282403 0.246009 0.210108 -0.00000 248.278 6.328 219.003 6.744 -12.995 183.578 337.673 28.404 311.821 9.680 -20.287 273.173 -586.3756 -6.7728 -1.0774 0.0019 0.0022 0.0030 10.4501 17.0203 30.8491 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 -586.3756 16.9837 30.7966 32.3961 51.7556 78.1687 92.5633 108.6636 115.8413 131.2949 154.1451 158.7030 167.9926 180.1189 199.8030 210.3296 223.1464 236.0677 253.5443 270.9764 288.4370 300.1559 316.4197 328.9714 361.8372 380.1900 402.2266 421.0609 428.4552 440.0430 458.0877 474.3682 531.7635 558.4519 640.3498 672.2050 735.5984 781.0505 794.7998 819.1555 862.9581 876.0635 901.2758 943.1108 959.6667 977.6121 986.9448 1012.8740 1024.8331 1025.6038 1032.6259 1075.5800 1087.7836 1092.5253 1110.0508 1120.1607 1138.8973 1155.2047 1175.5509 1196.7402 1226.2672 1228.9581 1270.1709 1297.1540 1307.6305 1333.6013 1349.2554 1370.4314 1380.5051 1387.6139 1401.2498 1419.3780 1420.0674 1421.2125 1428.1627 1432.8476 1440.3207 1445.2679 1456.2714 1469.1280 1486.4138 1516.2961 1529.6681 1596.0678 2462.5920 2999.2624 3059.4758 3063.3467 3087.4699 3100.2217 3125.5343 3137.7990 3148.8317 3155.5156 3163.9858 3172.2830 3177.9367 3194.9216 3198.0429 3204.4634 3209.3651 3210.7306 3255.1615 3260.0387 3278.3474 5.2957 1.0201 4.2420 4.0362 6.7468 5.3217 4.1915 4.9436 3.6194 8.0189 4.8911 4.0667 7.6064 5.4215 1.3304 5.1280 4.0247 4.8679 1.4996 1.9431 3.4662 16.4590 2.9485 3.1266 17.3715 2.3705 2.1428 3.8718 3.9724 4.6572 2.8437 2.7905 2.9539 2.2979 2.7591 2.0997 1.6979 2.1579 1.6559 1.8077 1.4164 2.5638 1.5789 1.6083 1.6361 3.7635 1.5891 1.7121 1.4785 1.4786 1.6280 1.3723 1.3628 1.3665 1.4533 1.3929 1.2399 1.2811 1.5575 1.2803 1.2497 1.2382 1.5730 1.4982 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