Gaussian 16 GINC-EXP-1-35 SEFOFDAU Title Card Required ES64L-G16RevC.01 9-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 71 71 315 (5D, 7F) def2SVP 87 87 C1[X(C10H16Cl2N2Pd)] C1[X(C10H16Cl2N2Pd)] RMN15 def2SVP FOpt # opt freq def2svp mn15 325.44640000000004 0 1 AuxInfo=1/1/N:2,1,5,4,14,6,3,15,31;27,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:31C3CC3CC3CHHHHHHHC3CHPdClClC2N2HHHHHCHHHN/rB:;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s2s4;s17;s17;;s17s20;s1;s2;s14;;;s20;s27;s27;s27;s3s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=33_nh2_2_fromph2_E_irc_fmin.log chk=33_nh2_2_fromph2_E_irc_fmin.chk mem=16GB nprocshared=8 # opt freq def2svp mn15 1/18=20,19=15,26=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=1,74=-73/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 25 26 27 27 27 7 14 22 4 8 17 23 5 15 31 6 9 17 10 11 12 13 15 15 24 16 18 19 21 21 27 31 31 28 29 30 1.094 1.3361 1.0927 1.3818 1.0927 2.1683 1.0935 1.3455 1.5295 1.3997 1.5036 1.0969 2.1987 1.0888 1.0934 1.1031 1.0994 1.5449 1.5119 1.0961 1.1034 2.3043 2.3035 2.0369 1.1523 1.4525 1.0197 1.0171 1.0993 1.0996 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 14 4 4 8 8 17 5 5 15 2 2 6 6 9 3 3 10 4 4 4 12 12 13 1 1 15 3 3 3 6 6 14 2 2 2 4 4 4 18 19 20 20 20 28 28 29 3 3 25 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 27 27 27 27 27 27 31 31 31 14 22 22 8 23 17 23 23 15 31 31 6 9 9 17 17 10 11 11 12 13 15 13 15 15 15 24 24 6 14 16 14 16 16 18 19 21 18 19 21 21 21 28 29 30 29 30 30 25 26 26 121.4111 117.4903 121.0864 120.9876 119.5172 104.8812 118.3215 102.8562 122.5733 122.1826 114.7152 127.1476 116.0918 115.7424 107.7688 102.1837 121.3222 120.4708 118.1711 109.6148 110.2811 110.8498 105.9527 108.6596 111.3424 126.2863 118.6126 114.8087 112.5696 116.2749 105.6337 108.2545 105.2953 108.1383 95.5523 86.2127 161.9912 85.1854 95.7343 161.1135 89.9275 88.6494 109.8175 109.583 109.6746 109.0874 109.3605 109.3013 116.9201 113.3751 109.9383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 A56 A57 18 21 17 18 21 17 17 20 21 17 20 21 19 27 20 19 27 20 2 26 19 2 26 19 -1 -1 -1 -2 -2 -2 181.765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.301 178.1003 179.1096 180.0848 182.1019 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 22 22 8 8 23 23 8 8 8 23 23 23 15 15 31 31 5 5 5 31 31 31 5 5 15 15 2 2 2 9 9 9 17 17 17 6 6 6 9 9 9 4 4 4 12 12 12 13 13 13 1 1 1 24 24 24 2 2 2 4 4 4 18 18 18 19 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 14 14 14 14 4 4 4 4 17 17 17 17 17 17 5 5 5 5 15 15 15 15 15 15 31 31 31 31 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 27 27 27 27 27 27 27 27 27 27 27 27 15 24 15 24 6 9 6 9 18 19 21 18 19 21 10 11 10 11 6 14 16 6 14 16 25 26 25 26 12 13 15 12 13 15 12 13 15 18 19 21 18 19 21 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 28 29 30 28 29 30 28 29 30 28 29 30 6.6375 -179.9176 -174.6688 -1.224 0.5157 168.4024 -166.8965 0.9902 -167.2875 13.6029 -60.1352 -42.9441 137.9463 64.2082 1.9072 -175.8739 173.1215 -4.6596 -156.0119 -30.3149 89.5973 32.1695 157.8665 -82.2213 136.4255 6.9227 -51.7204 178.7768 -114.0357 2.2439 126.0182 78.0411 -165.6792 -41.9049 -35.572 80.7077 -155.518 130.1146 -48.1295 54.5996 7.7175 -170.5266 -67.7975 59.978 -69.9549 174.5743 -60.5368 169.5302 54.0595 -176.8579 53.2092 -62.2616 -39.9864 87.8601 -158.54 146.3524 -85.8012 27.7988 -165.4545 -45.0825 74.1376 22.2159 142.5878 -98.192 -55.199 65.173 -175.6069 123.4059 -116.2221 2.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 334 A 315 A 551 334 1404.7541326545 31 1.00e+00 60 F Berny optimization. local minimum Step number 70 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00037 0.00195 0.00433 0.00671 0.00951 0.01000 0.01321 0.01562 0.01871 0.01966 0.02160 0.02408 0.02661 0.02804 0.02947 0.02989 0.03153 0.03167 0.03501 0.03603 0.03802 0.04030 0.04360 0.04757 0.04863 0.05180 0.05565 0.05716 0.06250 0.06420 0.07072 0.07495 0.08834 0.09337 0.09430 0.09883 0.10143 0.13137 0.13638 0.14308 0.15047 0.15457 0.15601 0.15674 0.15857 0.15987 0.16012 0.16021 0.16072 0.16137 0.16344 0.16742 0.17704 0.20349 0.21821 0.22172 0.25312 0.25859 0.27564 0.28570 0.31949 0.32808 0.33428 0.33583 0.33748 0.33809 0.34007 0.34091 0.34218 0.34406 0.34444 0.34498 0.34505 0.34797 0.35058 0.37684 0.38384 0.40008 0.44788 0.45346 0.46033 0.46479 0.57341 0.58525 0.65884 1.33081 -2.76380535e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.06868 2.52409 2.06403 2.62411 2.06649 4.04532 2.06535 2.54029 2.86223 2.63216 2.83847 2.07560 4.14273 2.06043 2.06553 2.07760 2.09093 2.91515 2.85944 2.07514 2.08468 4.38411 4.35973 3.89890 2.17824 2.74668 1.92751 1.91920 2.07477 2.07517 2.07489 2.11847 2.04799 2.11668 2.10132 2.09097 1.85598 2.06543 1.78035 2.11671 2.15629 2.00765 2.17957 2.03703 2.02996 1.98633 1.75855 2.10206 2.11997 2.06045 1.92056 1.85019 2.01342 1.87573 1.92844 1.86828 2.20733 2.07217 2.00307 1.97400 1.98701 1.84807 1.93475 1.84608 1.86232 1.60502 1.54167 2.67776 1.50302 1.65980 2.95066 1.58295 1.54136 1.91963 1.91228 1.91665 1.90287 1.90890 1.90335 2.06082 2.03709 1.97790 3.14669 3.14870 3.10616 3.17021 3.14615 3.18336 -0.03064 -3.13204 3.10000 -0.00141 0.10017 2.94271 -2.79694 0.04560 -2.81778 0.29520 -1.15122 -0.64278 2.47020 1.02378 -0.00411 -3.10460 3.05722 -0.04328 1.88511 -2.16908 -0.12868 -1.18266 1.04633 3.08673 2.64691 0.19590 -0.57038 -3.02139 -0.61266 1.41053 -2.80866 2.82690 -1.43310 0.63090 0.79411 2.81730 -1.40188 2.47033 -0.69115 1.19063 0.28459 -2.87690 -0.99511 1.24190 -1.01413 -3.02630 -0.95005 3.07711 1.06493 -2.98740 1.03976 -0.97241 0.31027 2.55933 -1.72183 -2.87013 -0.62107 1.38096 -2.29318 -0.19752 1.87705 0.76532 2.86098 -1.34764 -0.58736 1.50830 -2.70031 2.57725 -1.61028 0.46429 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00009 -0.00023 -0.00024 -0.00019 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 2.06868 2.52409 2.06403 2.62411 2.06649 4.04532 2.06535 2.54029 2.86224 2.63217 2.83847 2.07560 4.14272 2.06043 2.06553 2.07760 2.09093 2.91515 2.85945 2.07514 2.08468 4.38410 4.35973 3.89892 2.17824 2.74668 1.92751 1.91920 2.07477 2.07517 2.07490 2.11847 2.04799 2.11668 2.10132 2.09096 1.85597 2.06543 1.78035 2.11671 2.15629 2.00766 2.17957 2.03703 2.02996 1.98631 1.75855 2.10206 2.11997 2.06045 1.92056 1.85020 2.01341 1.87573 1.92844 1.86827 2.20732 2.07217 2.00307 1.97402 1.98700 1.84806 1.93474 1.84608 1.86233 1.60502 1.54167 2.67767 1.50302 1.65980 2.95074 1.58295 1.54136 1.91962 1.91229 1.91665 1.90287 1.90888 1.90337 2.06081 2.03708 1.97789 3.14669 3.14870 3.10618 3.17021 3.14612 3.18336 -0.03063 -3.13204 3.10000 -0.00141 0.10017 2.94271 -2.79694 0.04560 -2.81777 0.29520 -1.15123 -0.64277 2.47020 1.02377 -0.00411 -3.10460 3.05722 -0.04328 1.88514 -2.16905 -0.12866 -1.18263 1.04636 3.08675 2.64687 0.19590 -0.57042 -3.02139 -0.61263 1.41057 -2.80863 2.82693 -1.43306 0.63093 0.79415 2.81735 -1.40185 2.47033 -0.69116 1.19075 0.28458 -2.87690 -0.99500 1.24189 -1.01413 -3.02631 -0.95006 3.07710 1.06493 -2.98741 1.03976 -0.97242 0.31024 2.55932 -1.72184 -2.87015 -0.62108 1.38095 -2.29313 -0.19748 1.87714 0.76509 2.86074 -1.34783 -0.58737 1.50828 -2.70029 2.57723 -1.61030 0.46431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000250 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.018850e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 25 26 27 27 27 7 14 22 4 8 17 23 5 15 31 6 9 17 10 11 12 13 15 15 24 16 18 19 21 21 27 31 31 28 29 30 1.0947 1.3357 1.0922 1.3886 1.0935 2.1407 1.0929 1.3443 1.5146 1.3929 1.5021 1.0984 2.1922 1.0903 1.093 1.0994 1.1065 1.5426 1.5132 1.0981 1.1032 2.32 2.3071 2.0632 1.1527 1.4535 1.02 1.0156 1.0979 1.0981 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 14 4 4 8 8 17 5 5 15 2 2 6 6 9 3 3 10 4 4 4 12 12 13 1 1 15 3 3 3 6 6 14 2 2 2 4 4 4 18 19 20 20 20 28 28 29 3 3 25 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 27 27 27 27 27 27 31 31 31 14 22 22 8 23 17 23 23 15 31 31 6 9 9 17 17 10 11 11 12 13 15 13 15 15 15 24 24 6 14 16 14 16 16 18 19 21 18 19 21 21 21 28 29 30 29 30 30 25 26 26 121.3792 117.341 121.277 120.3967 119.8035 106.3398 118.3406 102.0064 121.2786 123.5466 115.0297 124.8801 116.7131 116.3084 113.8082 100.7573 120.4391 121.4656 118.0549 110.0398 106.0083 115.3604 107.4713 110.4915 107.0445 126.4704 118.7264 114.7672 113.1019 113.8475 105.8864 110.8529 105.7723 106.7034 91.961 88.3311 153.4241 86.117 95.0996 169.0604 90.6961 88.3134 109.9868 109.5653 109.8159 109.0262 109.3722 109.0539 118.0763 116.7168 113.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 18 21 17 18 21 17 20 21 17 20 19 27 20 19 27 2 26 19 2 26 -1 -1 -1 -2 -2 180.2921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4073 177.9698 181.6396 180.2612 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 22 22 8 8 23 23 8 8 8 23 23 23 15 15 31 31 5 5 5 31 31 31 5 5 15 15 2 2 2 9 9 9 17 17 17 6 6 6 9 9 9 4 4 4 12 12 12 13 13 13 1 1 1 24 24 24 2 2 2 4 4 4 18 18 18 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 14 14 14 14 4 4 4 4 17 17 17 17 17 17 5 5 5 5 15 15 15 15 15 15 31 31 31 31 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 27 27 27 27 27 27 27 27 27 27 27 15 24 15 24 6 9 6 9 18 19 21 18 19 21 10 11 10 11 6 14 16 6 14 16 25 26 25 26 12 13 15 12 13 15 12 13 15 18 19 21 18 19 21 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 28 29 30 28 29 30 28 29 30 28 29 -1.7553 -179.4528 177.6167 -0.0808 5.7393 168.6048 -160.2527 2.6128 -161.4469 16.9134 -65.96 -36.8286 141.5317 58.6583 -0.2352 -177.8806 175.1659 -2.4795 108.0091 -124.2789 -7.3729 -67.7614 59.9505 176.8566 151.6569 11.2244 -32.6804 -173.1129 -35.1031 80.8172 -160.9244 161.9693 -82.1105 36.148 45.4993 161.4195 -80.3221 141.5397 -39.6 68.2182 16.3056 -164.8341 -57.0159 71.1555 -58.1054 -173.3945 -54.4338 176.3053 61.0162 -171.1652 59.574 -55.7151 17.7772 146.6391 -98.6533 -164.4464 -35.5846 79.123 -131.3893 -11.317 107.5472 43.8497 163.922 -77.2138 -33.653 86.4193 -154.7165 147.6655 -92.2622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.44640000000004 AuxInfo=1/1/N:2,1,5,4,14,6,3,15,31;27,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:31C3CC3CC3CHHHHHHHC3CHPdClClC2N2HHHHHCHHHN/rB:;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s2s4;s17;s17;;s17s20;s1;s2;s14;;;s20;s27;s27;s27;s3s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757764 0.000000 3.107375 4.331792 0.000000 3.262605 1.381766 3.016041 0.000000 3.181506 5.298273 1.345527 4.093394 0.000000 3.310435 2.584450 2.557285 1.503614 3.792199 0.000000 1.093953 3.657187 2.875961 3.097254 2.831574 3.499749 0.000000 4.104249 1.092745 4.991010 2.158272 5.991252 2.864353 4.266870 0.000000 3.273923 2.108470 2.629113 1.096893 3.539991 2.212848 2.760198 3.089552 0.000000 2.751029 5.618879 2.125810 4.547435 1.088792 4.191614 2.622892 6.200663 4.123865 0.000000 4.139817 6.038518 2.120857 4.822806 1.093394 4.655674 3.610517 6.829524 4.096866 1.872177 0.000000 4.321756 3.249606 2.794505 2.142710 4.133011 1.103078 4.411553 3.553321 2.674774 4.721365 4.846307 0.000000 3.608054 2.720316 3.513172 2.148357 4.666689 1.099372 4.052386 2.554577 3.096579 4.891153 5.608782 1.758409 0.000000 1.336113 3.780316 2.583077 3.028822 3.002394 2.476999 2.122611 3.986599 3.286995 2.699630 4.084297 3.424629 2.682971 0.000000 2.542018 3.675211 1.529487 2.510178 2.523033 1.544869 2.818171 4.040593 2.708781 2.758652 3.519859 2.166529 2.198059 1.511851 0.000000 3.370952 4.558695 2.113395 3.421558 2.984406 2.122137 3.800946 4.769491 3.715842 3.149233 3.928798 2.389645 2.483288 2.131163 1.103408 0.000000 5.442557 2.168257 4.744446 2.198678 5.933241 3.018749 5.208689 2.666910 2.656187 6.573257 6.467447 2.898438 3.358800 5.154566 4.403744 5.068691 0.000000 5.768759 3.313338 4.708301 3.048560 5.583502 4.199026 5.111433 4.270837 2.558509 6.379191 5.765411 4.107465 4.961373 5.831080 5.062085 5.906121 2.304349 0.000000 6.087295 3.057384 5.784864 3.339507 7.065159 3.355784 6.260779 2.637171 4.281098 7.518974 7.812019 3.228957 2.944650 5.483431 4.884828 5.206012 2.303488 4.607152 0.000000 8.584111 5.287576 7.301724 5.321938 8.518897 5.802358 8.297967 5.561991 5.585636 9.335364 8.833507 5.203238 6.057901 8.175574 7.172890 7.589812 3.188447 3.954167 3.866776 0.000000 7.440608 4.153365 6.296826 4.178245 7.515455 4.734056 7.164798 4.481786 4.476259 8.288865 7.892786 4.232805 5.019450 7.063343 6.117532 6.604996 2.036880 3.073602 3.038711 1.152263 0.000000 1.092730 4.333643 4.178962 4.117970 4.124045 4.212726 1.869326 4.513114 4.211568 3.509057 5.044788 5.270981 4.307590 2.118243 3.527639 4.239006 6.228716 6.624358 6.705696 9.408180 8.257504 0.000000 4.092542 1.093505 4.876914 2.143336 5.682270 3.544560 3.776565 1.877134 2.403236 5.998197 6.315732 4.187090 3.787690 4.430830 4.453864 5.431044 2.636704 3.123752 3.894009 5.547793 4.456426 4.567046 0.000000 2.095029 4.356830 3.486934 3.775454 3.892446 2.993124 3.082958 4.297282 4.233317 3.453381 4.984518 3.895115 2.809008 1.096055 2.208532 2.367288 5.763020 6.728183 5.667698 8.722245 7.631180 2.425435 5.098114 0.000000 4.511924 3.845731 2.071573 2.549484 3.204686 2.495263 4.113447 4.628020 2.118065 4.139230 3.504117 2.108081 3.557997 4.030536 2.728798 3.268133 3.308555 3.128613 4.748635 5.388497 4.469458 5.589777 4.363274 4.889167 0.000000 4.960154 5.275595 2.030627 3.959082 2.531331 3.805189 4.440607 6.108375 3.279953 3.615375 2.340696 3.511172 4.875490 4.581944 3.370882 3.747226 4.928460 4.242520 6.399817 6.776900 5.956915 6.037281 5.663442 5.487852 1.667793 0.000000 10.029020 6.725144 8.623857 6.768276 9.833380 7.186851 9.733856 6.954760 7.005269 10.688093 10.085769 6.512965 7.414757 9.591798 8.540503 8.890413 4.640396 5.219435 5.091009 1.452496 2.604750 10.859244 6.950617 10.117172 6.654581 7.933457 0.000000 10.369593 7.290158 8.661237 7.146764 9.831297 7.487107 10.025535 7.619071 7.270957 10.750463 9.983398 6.710975 7.825109 9.896443 8.733024 9.032592 5.139185 5.427428 5.772097 2.097812 3.153927 11.264597 7.533268 10.467094 6.630344 7.739861 1.099284 0.000000 10.527996 7.087236 9.294606 7.279932 10.461806 7.874096 10.174918 7.336516 7.466128 11.307496 10.690485 7.295997 8.108494 10.207600 9.239774 9.680274 5.109103 5.462104 5.703299 2.095090 3.147846 11.315812 7.157857 10.769521 7.328441 8.597152 1.099564 1.791090 0.000000 10.449940 7.124390 9.114541 7.209637 10.377728 7.477424 10.259368 7.197888 7.584720 11.191818 10.704958 6.781642 7.563314 9.918843 8.881774 9.137548 5.101293 6.045272 5.055049 2.096076 3.148587 11.250654 7.455870 10.339251 7.218225 8.560163 1.099351 1.793950 1.793522 0.000000 4.335135 4.519564 1.399745 3.154744 2.403329 2.812901 3.972739 5.262749 2.679945 3.393593 2.657978 2.535082 3.869541 3.794551 2.467563 2.863265 4.269289 4.036417 5.531299 6.366821 5.469281 5.426952 5.050862 4.650648 1.019673 1.017093 7.600321 7.517851 8.304033 8.140025 0.000000 C10H16Cl2N2Pd 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 0 325.44640000000004 AuxInfo=1/1/N:2,1,5,4,14,6,3,15,31;27,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:31C3CC3CC3CHHHHHHHC3CHPdClClC2N2HHHHHCHHHN/rB:;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s2s4;s17;s17;;s17s20;s1;s2;s14;;;s20;s27;s27;s27;s3s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6574357 0.2152804 0.1929585 -100.26326 -100.25961 -14.17560 -14.09362 -10.16089 -10.13740 -10.09863 -10.08738 -10.08223 -10.06736 -10.06439 -10.05511 -10.04495 -10.01729 -9.10794 -9.10431 -7.13297 -7.12961 -7.12371 -7.12299 -7.11976 -7.11936 -3.45139 -2.18726 -2.18152 -2.14789 -1.00321 -0.93918 -0.86956 -0.85002 -0.82825 -0.77317 -0.76443 -0.76283 -0.75159 -0.68141 -0.62308 -0.60948 -0.59927 -0.56481 -0.55187 -0.54129 -0.54105 -0.53900 -0.53366 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0.88190 0.88991 0.89314 0.89994 0.90482 0.91588 0.91980 0.93790 0.95058 0.97774 0.98973 1.01119 1.01540 1.03558 1.03765 1.04676 1.06702 1.08333 1.08592 1.09264 1.10771 1.12011 1.14074 1.15264 1.16520 1.17061 1.21591 1.22161 1.23332 1.25679 1.27130 1.29314 1.30987 1.31274 1.33966 1.34585 1.37427 1.39182 1.42865 1.44667 1.47275 1.47786 1.50090 1.51771 1.52322 1.53658 1.55144 1.57503 1.58363 1.61085 1.61961 1.64123 1.66024 1.68329 1.69038 1.69595 1.70097 1.71660 1.72890 1.73255 1.73295 1.73603 1.74898 1.75617 1.77401 1.78759 1.80635 1.83583 1.84132 1.84592 1.84866 1.87081 1.88953 1.89736 1.91172 1.91756 1.97024 1.97467 1.99145 1.99577 1.99974 2.02609 2.03202 2.05299 2.05557 2.07052 2.08462 2.10813 2.12672 2.14608 2.16679 2.18078 2.18923 2.20115 2.20203 2.21431 2.23586 2.24492 2.27806 2.30335 2.31321 2.31801 2.32279 2.32645 2.33193 2.33456 2.34679 2.35047 2.35591 2.37347 2.38035 2.38964 2.40493 2.41785 2.42190 2.43193 2.47928 2.52111 2.53174 2.55099 2.58406 2.62113 2.65035 2.66955 2.67523 2.73026 2.73172 2.74547 2.76260 2.79756 2.80356 2.83024 2.86025 2.88501 2.89225 2.92322 2.94728 2.95273 2.95689 2.96214 2.97090 3.01795 3.11421 3.12533 3.19927 3.27868 3.37608 3.38457 51.34321 1-A. 5.2285 1.1919 -1.3986 5.5420 -81.0636 -123.5712 -119.8883 13.7515 -11.1545 -7.9203 27.1108 -15.3968 -11.7140 13.7515 -11.1545 -7.9203 362.1282 15.7349 24.5816 9.5531 31.2874 -32.4345 40.0094 -13.0042 -2.3048 -17.8214 -4407.9158 -1350.1131 -767.8043 302.5631 -281.6740 -10.8811 -40.3172 -33.3893 4.8294 -1099.4897 -1011.6435 -364.6941 -33.1909 -1.7882 29.4168 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 0 325.44640000000004 AuxInfo=1/1/N:2,1,5,4,14,6,3,15,31;27,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:31C3CC3CC3CHHHHHHHC3CHPdClClC2N2HHHHHCHHHN/rB:;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s2s4;s17;s17;;s17s20;s1;s2;s14;;;s20;s27;s27;s27;s3s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408680 0.000000 2.960107 4.359382 0.000000 4.044423 1.388617 3.208039 0.000000 3.914468 5.415221 1.344265 4.382320 0.000000 3.738515 2.563194 2.550952 1.502052 3.504504 0.000000 1.094699 5.834588 2.651728 4.496707 3.406154 4.170396 0.000000 6.164217 1.093537 4.761290 2.158879 5.627168 2.817833 6.561546 0.000000 3.466138 2.122704 3.407352 1.098358 4.715269 2.219219 4.006850 3.098244 0.000000 4.319903 5.874214 2.116835 4.844896 1.090334 3.687434 3.950259 5.955114 5.270306 0.000000 4.639034 6.035076 2.129718 5.112218 1.093030 4.421818 3.936863 6.242176 5.421098 1.872048 0.000000 4.637194 2.753840 2.773432 2.143980 3.390528 1.099418 4.907246 2.612664 3.092929 3.469587 4.222728 0.000000 4.048161 2.967968 3.468480 2.096928 4.346243 1.106471 4.690642 3.124757 2.659978 4.326413 5.342473 1.778605 0.000000 1.335691 4.418930 2.537114 3.039268 3.606005 2.516184 2.122533 5.067276 2.687500 3.871158 4.523600 3.471078 2.718524 0.000000 2.544882 3.871101 1.514628 2.573084 2.493069 1.542632 2.819482 4.275574 2.777813 2.706361 3.500492 2.185375 2.145836 1.513153 0.000000 3.081869 4.668550 2.103761 3.465755 2.520077 2.126457 3.330398 4.887054 3.782234 2.264540 3.612452 2.467634 2.382427 2.113325 1.103163 0.000000 5.143030 2.140689 3.465593 2.192239 4.402538 3.117782 5.162720 2.663743 2.628907 5.166760 4.685273 3.134301 4.055311 4.510839 3.783460 4.714233 0.000000 4.934169 3.210093 4.541808 3.082098 5.721288 4.382343 5.038603 4.180883 2.597271 6.602731 5.984699 4.888600 5.110181 4.719146 4.728650 5.823112 2.319968 0.000000 6.314114 3.101200 3.813696 3.320784 4.154449 3.365196 6.262612 2.731033 4.243044 4.597433 4.388873 2.608637 4.235335 5.449889 4.182096 4.678162 2.307069 4.626550 0.000000 7.347410 5.210266 5.355211 5.387087 5.761200 6.093664 6.940788 5.485211 5.640086 6.700229 5.383610 5.870596 7.133274 7.117170 6.350034 7.183141 3.215043 4.010352 3.877699 0.000000 6.439014 4.091387 4.495135 4.236090 5.075142 4.991628 6.147095 4.427031 4.518878 5.992423 4.895751 4.827314 6.013379 6.101330 5.340406 6.213018 2.063210 3.123362 3.049461 1.152677 0.000000 1.092238 6.059662 4.047692 4.744439 4.991121 4.581787 1.868063 6.884594 4.001556 5.359132 5.686716 5.558334 4.727417 2.119409 3.531878 4.009070 5.951464 5.392029 7.288528 8.162899 7.261801 0.000000 5.888513 1.092935 5.190402 2.152070 6.323907 3.522227 6.356257 1.877511 2.426193 6.857041 6.893668 3.833501 3.824990 5.022702 4.724494 5.593878 2.598160 2.922446 3.951602 5.388569 4.326646 6.401840 0.000000 2.097580 4.360637 3.501413 3.089465 4.567471 2.663927 3.085850 5.000102 2.692158 4.711981 5.535418 3.708962 2.437608 1.098115 2.210814 2.637863 4.940132 5.030371 5.898877 7.798236 6.724113 2.430718 4.873714 0.000000 2.676636 3.969477 2.077937 2.896051 3.268386 3.222486 2.451598 4.764388 2.507793 4.171461 3.635710 3.814639 4.107936 2.691689 2.633098 3.653397 2.839569 2.813252 4.381257 4.684355 3.795989 3.492440 4.409099 3.521016 0.000000 3.845917 4.863045 2.059978 3.993256 2.608549 4.052593 3.202590 5.424059 3.957270 3.691232 2.459974 4.236464 5.090894 3.927279 3.373423 4.148234 3.163697 3.760792 4.102640 3.898953 3.286417 4.767396 5.426482 4.902218 1.700632 0.000000 8.582492 6.635776 6.572804 6.839573 6.812499 7.505719 8.072538 6.859794 7.069949 7.750011 6.257508 7.233249 8.558178 8.452252 7.683631 8.474564 4.667786 5.279617 5.101824 1.453480 2.606137 9.383872 6.767973 9.183013 5.940685 4.959998 0.000000 8.577670 7.201490 6.822405 7.275904 7.087502 7.974960 7.997653 7.557807 7.355190 8.086976 6.476146 7.821264 9.039021 8.615457 7.994139 8.823078 5.171381 5.380088 5.905011 2.099748 3.157594 9.309023 7.275460 9.388515 5.988757 4.997812 1.097922 0.000000 9.397797 6.911650 7.428644 7.312600 7.734160 8.092842 8.963730 7.077067 7.569110 8.644496 7.241084 7.795995 9.100349 9.198258 8.433470 9.247383 5.123541 5.664612 5.531690 2.094641 3.146276 10.172642 6.926442 9.850884 6.726362 5.902213 1.098135 1.788135 0.000000 8.915693 7.116355 6.656626 7.265971 6.680310 7.739762 8.339352 7.224475 7.599749 7.550390 6.017477 7.345787 8.809950 8.759538 7.856747 8.538179 5.137476 6.072741 5.126548 2.097664 3.152145 9.787016 7.387957 9.545959 6.347547 5.147245 1.097986 1.791855 1.788496 0.000000 3.164019 4.087945 1.392880 3.076702 2.411762 3.096860 2.762175 4.690218 3.044195 3.393482 2.694629 3.420271 4.108917 3.022252 2.453444 3.343826 2.717299 3.400040 3.768960 4.325696 3.482890 4.132398 4.708504 3.947985 1.019992 1.015596 5.554466 5.697562 6.404499 5.803123 0.000000 C10H16Cl2N2Pd 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 0 325.44640000000004 AuxInfo=1/1/N:2,1,5,4,14,6,3,15,31;27,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:31C3CC3CC3CHHHHHHHC3CHPdClClC2N2HHHHHCHHHN/rB:;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s2s4;s17;s17;;s17s20;s1;s2;s14;;;s20;s27;s27;s27;s3s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5233291 0.2815927 0.2718498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 6 1 1 1 1 1 1 1 6 6 1 46 17 17 6 7 1 1 1 1 1 6 1 1 1 7 -0.000073640 -0.000121806 0.000084733 0.000029646 0.000051198 0.000006062 0.000094372 -0.000064165 -0.000011235 0.000024657 0.000090072 -0.000053806 0.000227822 -0.000041214 0.000174693 -0.000005546 0.000061426 0.000012264 0.000024146 -0.000047196 -0.000017394 0.000000225 0.000007628 0.000008666 -0.000008769 -0.000028079 0.000018594 -0.000050483 0.000061689 -0.000042890 -0.000015119 -0.000041369 -0.000025046 -0.000047322 0.000029258 -0.000029831 -0.000002037 -0.000058118 -0.000006744 0.000035207 -0.000055232 -0.000047350 -0.000005780 -0.000019216 -0.000053081 -0.000007325 -0.000010117 -0.000021478 -0.000065295 0.000145596 -0.000041963 -0.000154318 0.000079091 0.000007734 0.000100576 -0.000001283 0.000029692 -0.000230336 -0.000021426 -0.000051356 -0.000053762 -0.000069042 0.000065224 0.000004979 0.000040440 -0.000002719 -0.000007777 -0.000019495 -0.000002824 -0.000006020 0.000006092 0.000006339 0.000424538 0.000114910 -0.000244902 -0.000122657 -0.000189470 -0.000001801 0.000861654 -0.000184312 0.000127775 0.000050345 0.000760479 -0.000424947 -0.000478454 0.000105375 0.000876493 -0.000256986 -0.000747554 -0.000498298 -0.000286539 0.000165839 0.000159396 0.000876493 0.000212270 6 -1546.66526339 PT43277.800S Mon May 9 20:07:23 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H H H H C H H H N 0.004247 0.134890 -0.109025 -0.158868 -0.032093 0.134455 0.019402 0.071137 0.065043 -0.001052 -0.018742 0.053969 0.015235 -0.078016 0.052655 0.025685 -0.138830 -0.272708 -0.276669 -0.245943 0.182684 0.021414 0.085013 -0.000923 0.102036 0.106907 0.080687 0.089890 0.090639 0.092841 -0.095960 -0.00000 -100.25340 -100.25114 -14.16702 -14.10448 -10.15208 -10.13265 -10.09020 -10.08285 -10.07917 -10.06651 -10.06066 -10.05952 -10.05043 -10.02106 -9.09787 -9.09545 -7.12272 -7.12068 -7.11358 -7.11318 -7.11078 -7.11067 -3.43779 -2.17320 -2.16953 -2.13269 -0.99467 -0.94452 -0.86442 -0.84474 -0.82684 -0.77646 -0.76203 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0.77139 0.77639 0.79605 0.80069 0.82051 0.82751 0.84606 0.84957 0.85808 0.86838 0.87293 0.88050 0.89067 0.89335 0.89740 0.90063 0.90591 0.92984 0.93447 0.94208 0.95772 0.97882 0.98568 0.99782 1.01104 1.02453 1.03410 1.04120 1.04919 1.08147 1.08905 1.09289 1.11949 1.13871 1.14182 1.16198 1.16966 1.18088 1.20818 1.22710 1.23284 1.24473 1.25109 1.26929 1.30275 1.31156 1.34006 1.34624 1.36959 1.40358 1.41701 1.43802 1.46926 1.48329 1.50632 1.51250 1.52522 1.54008 1.54632 1.55826 1.58792 1.59360 1.59654 1.61362 1.65086 1.66302 1.66955 1.68192 1.69338 1.70705 1.72430 1.73344 1.73567 1.73889 1.74019 1.75853 1.78527 1.79250 1.79633 1.81474 1.81584 1.84230 1.84760 1.85443 1.86760 1.88393 1.90371 1.91926 1.92597 1.95847 1.96462 1.98357 1.99075 1.99567 2.00446 2.00568 2.04308 2.07371 2.07532 2.09850 2.11564 2.11809 2.14935 2.16158 2.17162 2.19326 2.19874 2.20492 2.21062 2.24648 2.26368 2.28350 2.29379 2.31385 2.32536 2.33005 2.33737 2.34335 2.34618 2.35230 2.35705 2.36641 2.37059 2.37473 2.39517 2.41107 2.42075 2.43422 2.45606 2.47615 2.50869 2.54033 2.55822 2.60464 2.62539 2.64572 2.66986 2.69347 2.73740 2.73821 2.73840 2.75880 2.77978 2.79335 2.82875 2.84053 2.84906 2.89201 2.93113 2.94924 2.96273 2.96856 2.97132 2.98601 3.01815 3.10938 3.13193 3.19349 3.28190 3.38500 3.41680 51.36704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H H H H C H H H N 0.007745 0.090456 -0.094969 -0.142761 -0.020849 0.174351 0.021177 0.068637 0.058301 -0.007451 -0.019723 0.016925 0.026886 -0.076769 0.044098 0.008624 -0.144081 -0.282202 -0.264143 -0.262783 0.190200 0.022910 0.083720 -0.006634 0.114784 0.122392 0.084504 0.085435 0.088550 0.088935 -0.076264 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1404 2.1295 2.4609 4.5225 -84.9300 -120.3889 -120.3381 15.5191 12.7698 13.9001 23.6224 -11.8366 -11.7858 15.5191 12.7698 13.9001 211.3660 -19.2884 4.2655 36.9884 28.0850 34.1185 17.0274 -4.8863 -10.0678 25.7587 -2946.7153 -1422.9793 -1251.4138 267.7364 213.1593 54.8797 31.4184 22.3770 37.9436 -788.9941 -748.6496 -449.8707 36.4111 27.6451 24.6449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1546.6652634 8.225E-9 8.24E-7 11.000879,6.3573525,-17.3582315,-15.8398795,6.2050998,-6.3735325 C01 [X(C10H16Cl2N2Pd1)] 0.9628137 -1.4731818 0.261835 0.000000278 -0.000000572 0.000000656 0.000000349 0.000000392 -0.000000040 -0.000000996 -0.000001778 -0.000001922 -0.000000946 0.000000981 -0.000001221 0.000000188 -0.000000162 0.000000351 0.000000282 0.000000577 0.000001396 0.000000086 -0.000000326 0.000000566 -0.000000081 0.000000143 -0.000000070 -0.000000307 -0.000000015 -0.000000410 0.000000604 -0.000000443 0.000000173 0.000000731 -0.000000074 0.000000248 -0.000000451 -0.000000077 -0.000000196 -0.000000686 -0.000000375 0.000000044 -0.000000488 0.000000006 0.000000122 0.000001210 0.000001276 0.000001643 0.000000024 -0.000000592 0.000000753 -0.000001387 -0.000001502 -0.000000221 -0.000000603 0.000000394 0.000000106 0.000000194 0.000000110 -0.000000198 -0.000000654 0.000000310 0.000000615 0.000001186 0.000000586 -0.000000721 -0.000000287 -0.000000483 0.000000642 -0.000000973 -0.000000037 -0.000000251 -0.000000425 -0.000000375 0.000000534 -0.000000014 -0.000000069 0.000000648 0.000000460 0.000000186 0.000000096 0.000002655 0.000003194 -0.000002011 -0.000000180 0.000000116 -0.000000141 0.000000591 0.000000281 -0.000001760 -0.000000777 -0.000000948 -0.000000078 0.000000415 -0.000000725 0.000000646 325.44640000000004 AuxInfo=1/1/N:2,1,5,4,14,6,3,15,31;27,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:31C3CC3CC3CHHHHHHHC3CHPdClClC2N2HHHHHCHHHN/rB:;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s2s4;s17;s17;;s17s20;s1;s2;s14;;;s20;s27;s27;s27;s3s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-35 SEFOFDAU Title Card Required ES64L-G16RevC.01 87 C1[X(C10H16Cl2N2Pd)] 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 0 325.44640000000004 AuxInfo=1/1/N:2,1,5,4,14,6,3,15,31;27,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:31C3CC3CC3CHHHHHHHC3CHPdClClC2N2HHHHHCHHHN/rB:;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s2s4;s17;s17;;s17s20;s1;s2;s14;;;s20;s27;s27;s27;s3s25s26;/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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 25 26 27 27 27 7 14 22 4 8 17 23 5 15 31 6 9 17 10 11 12 13 15 15 24 16 18 19 21 21 27 31 31 28 29 30 1.0947 1.3357 1.0922 1.3886 1.0935 2.1407 1.0929 1.3443 1.5146 1.3929 1.5021 1.0984 2.1922 1.0903 1.093 1.0994 1.1065 1.5426 1.5132 1.0981 1.1032 2.32 2.3071 2.0632 1.1527 1.4535 1.02 1.0156 1.0979 1.0981 1.098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 14 4 4 8 8 17 5 5 15 2 2 6 6 9 3 3 10 4 4 4 12 12 13 1 1 15 3 3 3 6 6 14 2 2 2 4 4 4 18 19 20 20 20 28 28 29 3 3 25 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 27 27 27 27 27 27 31 31 31 14 22 22 8 23 17 23 23 15 31 31 6 9 9 17 17 10 11 11 12 13 15 13 15 15 15 24 24 6 14 16 14 16 16 18 19 21 18 19 21 21 21 28 29 30 29 30 30 25 26 26 121.3792 117.341 121.277 120.3967 119.8035 106.3398 118.3406 102.0064 121.2786 123.5466 115.0297 124.8801 116.7131 116.3084 113.8082 100.7573 120.4391 121.4656 118.0549 110.0398 106.0083 115.3604 107.4713 110.4915 107.0445 126.4704 118.7264 114.7672 113.1019 113.8475 105.8864 110.8529 105.7723 106.7034 91.961 88.3311 153.4241 86.117 95.0996 169.0604 90.6961 88.3134 109.9868 109.5653 109.8159 109.0262 109.3722 109.0539 118.0763 116.7168 113.3253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 18 21 17 18 21 17 17 20 21 17 20 21 19 27 20 19 27 20 2 26 19 2 26 19 -1 -1 -1 -2 -2 -2 180.2921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4073 177.9698 181.6396 180.2612 182.393 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 22 22 8 8 23 23 8 8 8 23 23 23 15 15 31 31 5 5 5 31 31 31 5 5 15 15 2 2 2 9 9 9 17 17 17 6 6 6 9 9 9 4 4 4 12 12 12 13 13 13 1 1 1 24 24 24 2 2 2 4 4 4 18 18 18 19 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 14 14 14 14 4 4 4 4 17 17 17 17 17 17 5 5 5 5 15 15 15 15 15 15 31 31 31 31 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 27 27 27 27 27 27 27 27 27 27 27 27 15 24 15 24 6 9 6 9 18 19 21 18 19 21 10 11 10 11 6 14 16 6 14 16 25 26 25 26 12 13 15 12 13 15 12 13 15 18 19 21 18 19 21 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 28 29 30 28 29 30 28 29 30 28 29 30 -1.7553 -179.4528 177.6167 -0.0808 5.7393 168.6048 -160.2527 2.6128 -161.4469 16.9134 -65.96 -36.8286 141.5317 58.6583 -0.2352 -177.8806 175.1659 -2.4795 108.0091 -124.2789 -7.3729 -67.7614 59.9505 176.8566 151.6569 11.2244 -32.6804 -173.1129 -35.1031 80.8172 -160.9244 161.9693 -82.1105 36.148 45.4993 161.4195 -80.3221 141.5397 -39.6 68.2182 16.3056 -164.8341 -57.0159 71.1555 -58.1054 -173.3945 -54.4338 176.3053 61.0162 -171.1652 59.574 -55.7151 17.7772 146.6391 -98.6533 -164.4464 -35.5846 79.123 -131.3893 -11.317 107.5472 43.8497 163.922 -77.2138 -33.653 86.4193 -154.7165 147.6655 -92.2622 26.6019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00002 0.00033 0.00203 0.00387 0.00469 0.00558 0.00820 0.01060 0.01172 0.01612 0.01725 0.01796 0.02003 0.02300 0.02578 0.02652 0.02742 0.02805 0.02866 0.03000 0.03097 0.03146 0.03341 0.03602 0.03827 0.04077 0.04188 0.04338 0.04771 0.04894 0.05181 0.05246 0.05926 0.06191 0.06577 0.07212 0.08247 0.08627 0.09194 0.09485 0.09753 0.09966 0.10683 0.10734 0.10943 0.11347 0.12094 0.12106 0.12432 0.12708 0.13336 0.13686 0.14417 0.15281 0.16117 0.17108 0.17880 0.19331 0.20594 0.23896 0.27454 0.30829 0.31975 0.33427 0.33720 0.35238 0.35329 0.35560 0.35595 0.35649 0.35714 0.35726 0.36772 0.36784 0.36871 0.37040 0.37124 0.37434 0.37520 0.44105 0.46064 0.46535 0.47840 0.62626 0.65179 0.65718 1.36280 Angle between quadratic step and forces= 83.40 degrees. 1 2 0.00011083 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.06868 2.52409 2.06403 2.62411 2.06649 4.04532 2.06535 2.54029 2.86223 2.63216 2.83847 2.07560 4.14273 2.06043 2.06553 2.07760 2.09093 2.91515 2.85944 2.07514 2.08468 4.38411 4.35973 3.89890 2.17824 2.74668 1.92751 1.91920 2.07477 2.07517 2.07489 2.11847 2.04799 2.11668 2.10132 2.09097 1.85598 2.06543 1.78035 2.11671 2.15629 2.00765 2.17957 2.03703 2.02996 1.98633 1.75855 2.10206 2.11997 2.06045 1.92056 1.85019 2.01342 1.87573 1.92844 1.86828 2.20733 2.07217 2.00307 1.97400 1.98701 1.84807 1.93475 1.84608 1.86232 1.60502 1.54167 2.67776 1.50302 1.65980 2.95066 1.58295 1.54136 1.91963 1.91228 1.91665 1.90287 1.90890 1.90335 2.06082 2.03709 1.97790 3.14669 3.14870 3.10616 3.17021 3.14615 3.18336 -0.03064 -3.13204 3.10000 -0.00141 0.10017 2.94271 -2.79694 0.04560 -2.81778 0.29520 -1.15122 -0.64278 2.47020 1.02378 -0.00411 -3.10460 3.05722 -0.04328 1.88511 -2.16908 -0.12868 -1.18266 1.04633 3.08673 2.64691 0.19590 -0.57038 -3.02139 -0.61266 1.41053 -2.80866 2.82690 -1.43310 0.63090 0.79411 2.81730 -1.40188 2.47033 -0.69115 1.19063 0.28459 -2.87690 -0.99511 1.24190 -1.01413 -3.02630 -0.95005 3.07711 1.06493 -2.98740 1.03976 -0.97241 0.31027 2.55933 -1.72183 -2.87013 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0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00010 0.00000 -0.00000 0.00009 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00005 -0.00001 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 -0.00002 -0.00001 0.00013 -0.00001 -0.00001 0.00014 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00022 -0.00023 -0.00018 -0.00055 -0.00056 -0.00052 -0.00028 -0.00029 -0.00025 -0.00029 -0.00030 -0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 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 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00010 0.00000 -0.00000 0.00009 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00005 -0.00001 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 -0.00002 -0.00001 0.00013 -0.00001 -0.00001 0.00014 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00022 -0.00023 -0.00018 -0.00055 -0.00056 -0.00052 -0.00028 -0.00029 -0.00025 -0.00029 -0.00030 -0.00026 2.06868 2.52409 2.06403 2.62411 2.06649 4.04532 2.06535 2.54029 2.86223 2.63217 2.83847 2.07560 4.14272 2.06043 2.06553 2.07760 2.09093 2.91515 2.85945 2.07514 2.08468 4.38410 4.35973 3.89892 2.17824 2.74668 1.92751 1.91920 2.07477 2.07517 2.07490 2.11847 2.04799 2.11668 2.10133 2.09096 1.85597 2.06543 1.78036 2.11671 2.15629 2.00766 2.17958 2.03702 2.02996 1.98632 1.75855 2.10206 2.11997 2.06045 1.92056 1.85020 2.01341 1.87573 1.92844 1.86827 2.20732 2.07217 2.00307 1.97402 1.98700 1.84806 1.93474 1.84608 1.86232 1.60503 1.54167 2.67766 1.50302 1.65980 2.95075 1.58295 1.54136 1.91962 1.91229 1.91665 1.90287 1.90888 1.90337 2.06081 2.03708 1.97789 3.14669 3.14870 3.10619 3.17021 3.14612 3.18337 -0.03063 -3.13204 3.10000 -0.00141 0.10017 2.94271 -2.79694 0.04559 -2.81778 0.29520 -1.15123 -0.64278 2.47020 1.02377 -0.00411 -3.10461 3.05722 -0.04328 1.88514 -2.16905 -0.12866 -1.18263 1.04636 3.08675 2.64686 0.19590 -0.57043 -3.02140 -0.61262 1.41058 -2.80862 2.82694 -1.43304 0.63094 0.79416 2.81736 -1.40184 2.47032 -0.69116 1.19077 0.28457 -2.87691 -0.99498 1.24190 -1.01413 -3.02630 -0.95006 3.07710 1.06493 -2.98740 1.03976 -0.97242 0.31024 2.55932 -1.72184 -2.87016 -0.62108 1.38095 -2.29339 -0.19775 1.87687 0.76477 2.86042 -1.34815 -0.58764 1.50801 -2.70056 2.57696 -1.61058 0.46404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000707 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.539794e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 25 26 27 27 27 7 14 22 4 8 17 23 5 15 31 6 9 17 10 11 12 13 15 15 24 16 18 19 21 21 27 31 31 28 29 30 1.0947 1.3357 1.0922 1.3886 1.0935 2.1407 1.0929 1.3443 1.5146 1.3929 1.5021 1.0984 2.1922 1.0903 1.093 1.0994 1.1065 1.5426 1.5132 1.0981 1.1032 2.32 2.3071 2.0632 1.1527 1.4535 1.02 1.0156 1.0979 1.0981 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 14 4 4 8 8 17 5 5 15 2 2 6 6 9 3 3 10 4 4 4 12 12 13 1 1 15 3 3 3 6 6 14 2 2 2 4 4 4 18 19 20 20 20 28 28 29 3 3 25 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 27 27 27 27 27 27 31 31 31 14 22 22 8 23 17 23 23 15 31 31 6 9 9 17 17 10 11 11 12 13 15 13 15 15 15 24 24 6 14 16 14 16 16 18 19 21 18 19 21 21 21 28 29 30 29 30 30 25 26 26 121.3792 117.341 121.277 120.3967 119.8035 106.3398 118.3406 102.0064 121.2786 123.5466 115.0297 124.8801 116.7131 116.3084 113.8082 100.7573 120.4391 121.4656 118.0549 110.0398 106.0083 115.3604 107.4713 110.4915 107.0445 126.4704 118.7264 114.7672 113.1019 113.8475 105.8864 110.8529 105.7723 106.7034 91.961 88.3311 153.4241 86.117 95.0996 169.0604 90.6961 88.3134 109.9868 109.5653 109.8159 109.0262 109.3722 109.0539 118.0763 116.7168 113.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 18 21 17 18 21 17 20 21 17 20 19 27 20 19 27 2 26 19 2 26 -1 -1 -1 -2 -2 180.2921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4073 177.9698 181.6396 180.2612 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 22 22 8 8 23 23 8 8 8 23 23 23 15 15 31 31 5 5 5 31 31 31 5 5 15 15 2 2 2 9 9 9 17 17 17 6 6 6 9 9 9 4 4 4 12 12 12 13 13 13 1 1 1 24 24 24 2 2 2 4 4 4 18 18 18 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 14 14 14 14 4 4 4 4 17 17 17 17 17 17 5 5 5 5 15 15 15 15 15 15 31 31 31 31 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 27 27 27 27 27 27 27 27 27 27 27 15 24 15 24 6 9 6 9 18 19 21 18 19 21 10 11 10 11 6 14 16 6 14 16 25 26 25 26 12 13 15 12 13 15 12 13 15 18 19 21 18 19 21 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 28 29 30 28 29 30 28 29 30 28 29 -1.7553 -179.4528 177.6167 -0.0808 5.7393 168.6048 -160.2527 2.6128 -161.4469 16.9134 -65.96 -36.8286 141.5317 58.6583 -0.2352 -177.8806 175.1659 -2.4795 108.0091 -124.2789 -7.3729 -67.7614 59.9505 176.8566 151.6569 11.2244 -32.6804 -173.1129 -35.1031 80.8172 -160.9244 161.9693 -82.1105 36.148 45.4993 161.4195 -80.3221 141.5397 -39.6 68.2182 16.3056 -164.8341 -57.0159 71.1555 -58.1054 -173.3945 -54.4338 176.3053 61.0162 -171.1652 59.574 -55.7151 17.7772 146.6391 -98.6533 -164.4464 -35.5846 79.123 -131.3893 -11.317 107.5472 43.8497 163.922 -77.2138 -33.653 86.4193 -154.7165 147.6655 -92.2622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 334 A 315 A 315 551 334 71 71 1467.2528490672 31 31 31 1.00e+00 60 F 0.000000 5.408680 0.000000 2.960107 4.359382 0.000000 4.044423 1.388617 3.208039 0.000000 3.914468 5.415221 1.344265 4.382320 0.000000 3.738515 2.563194 2.550952 1.502052 3.504504 0.000000 1.094699 5.834588 2.651728 4.496707 3.406154 4.170396 0.000000 6.164217 1.093537 4.761290 2.158879 5.627168 2.817833 6.561546 0.000000 3.466138 2.122704 3.407352 1.098358 4.715269 2.219219 4.006850 3.098244 0.000000 4.319903 5.874214 2.116835 4.844896 1.090334 3.687434 3.950259 5.955114 5.270306 0.000000 4.639034 6.035076 2.129718 5.112218 1.093030 4.421818 3.936863 6.242176 5.421098 1.872048 0.000000 4.637194 2.753840 2.773432 2.143980 3.390528 1.099418 4.907246 2.612664 3.092929 3.469587 4.222728 0.000000 4.048161 2.967968 3.468480 2.096928 4.346243 1.106471 4.690642 3.124757 2.659978 4.326413 5.342473 1.778605 0.000000 1.335691 4.418930 2.537114 3.039268 3.606005 2.516184 2.122533 5.067276 2.687500 3.871158 4.523600 3.471078 2.718524 0.000000 2.544882 3.871101 1.514628 2.573084 2.493069 1.542632 2.819482 4.275574 2.777813 2.706361 3.500492 2.185375 2.145836 1.513153 0.000000 3.081869 4.668550 2.103761 3.465755 2.520077 2.126457 3.330398 4.887054 3.782234 2.264540 3.612452 2.467634 2.382427 2.113325 1.103163 0.000000 5.143030 2.140689 3.465593 2.192239 4.402538 3.117782 5.162720 2.663743 2.628907 5.166760 4.685273 3.134301 4.055311 4.510839 3.783460 4.714233 0.000000 4.934169 3.210093 4.541808 3.082098 5.721288 4.382343 5.038603 4.180883 2.597271 6.602731 5.984699 4.888600 5.110181 4.719146 4.728650 5.823112 2.319968 0.000000 6.314114 3.101200 3.813696 3.320784 4.154449 3.365196 6.262612 2.731033 4.243044 4.597433 4.388873 2.608637 4.235335 5.449889 4.182096 4.678162 2.307069 4.626550 0.000000 7.347410 5.210266 5.355211 5.387087 5.761200 6.093664 6.940788 5.485211 5.640086 6.700229 5.383610 5.870596 7.133274 7.117170 6.350034 7.183141 3.215043 4.010352 3.877699 0.000000 6.439014 4.091387 4.495135 4.236090 5.075142 4.991628 6.147095 4.427031 4.518878 5.992423 4.895751 4.827314 6.013379 6.101330 5.340406 6.213018 2.063210 3.123362 3.049461 1.152677 0.000000 1.092238 6.059662 4.047692 4.744439 4.991121 4.581787 1.868063 6.884594 4.001556 5.359132 5.686716 5.558334 4.727417 2.119409 3.531878 4.009070 5.951464 5.392029 7.288528 8.162899 7.261801 0.000000 5.888513 1.092935 5.190402 2.152070 6.323907 3.522227 6.356257 1.877511 2.426193 6.857041 6.893668 3.833501 3.824990 5.022702 4.724494 5.593878 2.598160 2.922446 3.951602 5.388569 4.326646 6.401840 0.000000 2.097580 4.360637 3.501413 3.089465 4.567471 2.663927 3.085850 5.000102 2.692158 4.711981 5.535418 3.708962 2.437608 1.098115 2.210814 2.637863 4.940132 5.030371 5.898877 7.798236 6.724113 2.430718 4.873714 0.000000 2.676636 3.969477 2.077937 2.896051 3.268386 3.222486 2.451598 4.764388 2.507793 4.171461 3.635710 3.814639 4.107936 2.691689 2.633098 3.653397 2.839569 2.813252 4.381257 4.684355 3.795989 3.492440 4.409099 3.521016 0.000000 3.845917 4.863045 2.059978 3.993256 2.608549 4.052593 3.202590 5.424059 3.957270 3.691232 2.459974 4.236464 5.090894 3.927279 3.373423 4.148234 3.163697 3.760792 4.102640 3.898953 3.286417 4.767396 5.426482 4.902218 1.700632 0.000000 8.582492 6.635776 6.572804 6.839573 6.812499 7.505719 8.072538 6.859794 7.069949 7.750011 6.257508 7.233249 8.558178 8.452252 7.683631 8.474564 4.667786 5.279617 5.101824 1.453480 2.606137 9.383872 6.767973 9.183013 5.940685 4.959998 0.000000 8.577670 7.201490 6.822405 7.275904 7.087502 7.974960 7.997653 7.557807 7.355190 8.086976 6.476146 7.821264 9.039021 8.615457 7.994139 8.823078 5.171381 5.380088 5.905011 2.099748 3.157594 9.309023 7.275460 9.388515 5.988757 4.997812 1.097922 0.000000 9.397797 6.911650 7.428644 7.312600 7.734160 8.092842 8.963730 7.077067 7.569110 8.644496 7.241084 7.795995 9.100349 9.198258 8.433470 9.247383 5.123541 5.664612 5.531690 2.094641 3.146276 10.172642 6.926442 9.850884 6.726362 5.902213 1.098135 1.788135 0.000000 8.915693 7.116355 6.656626 7.265971 6.680310 7.739762 8.339352 7.224475 7.599749 7.550390 6.017477 7.345787 8.809950 8.759538 7.856747 8.538179 5.137476 6.072741 5.126548 2.097664 3.152145 9.787016 7.387957 9.545959 6.347547 5.147245 1.097986 1.791855 1.788496 0.000000 3.164019 4.087945 1.392880 3.076702 2.411762 3.096860 2.762175 4.690218 3.044195 3.393482 2.694629 3.420271 4.108917 3.022252 2.453444 3.343826 2.717299 3.400040 3.768960 4.325696 3.482890 4.132398 4.708504 3.947985 1.019992 1.015596 5.554466 5.697562 6.404499 5.803123 0.000000 C10H16Cl2N2Pd 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 0 325.44640000000004 AuxInfo=1/1/N:2,1,5,4,14,6,3,15,31;27,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:31C3CC3CC3CHHHHHHHC3CHPdClClC2N2HHHHHCHHHN/rB:;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s2s4;s17;s17;;s17s20;s1;s2;s14;;;s20;s27;s27;s27;s3s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5233291 0.2815927 0.2718498 1 -1546.66526339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1257365018. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.80D-14 1.04D-09 XBig12= 1.36D+02 5.71D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.80D-14 1.04D-09 XBig12= 1.72D+01 8.51D-01. 93 vectors produced by pass 2 Test12= 1.80D-14 1.04D-09 XBig12= 8.62D-01 1.36D-01. 93 vectors produced by pass 3 Test12= 1.80D-14 1.04D-09 XBig12= 1.09D-02 1.19D-02. 93 vectors produced by pass 4 Test12= 1.80D-14 1.04D-09 XBig12= 6.63D-05 9.33D-04. 93 vectors produced by pass 5 Test12= 1.80D-14 1.04D-09 XBig12= 2.73D-07 7.29D-05. 65 vectors produced by pass 6 Test12= 1.80D-14 1.04D-09 XBig12= 8.70D-10 3.71D-06. 8 vectors produced by pass 7 Test12= 1.80D-14 1.04D-09 XBig12= 2.38D-12 1.49D-07. 3 vectors produced by pass 8 Test12= 1.80D-14 1.04D-09 XBig12= 6.17D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.23D-15 Solved reduced A of dimension 634 with 96 vectors. Isotropic polarizability for W= 0.000000 176.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5105.600S Mon May 9 20:18:05 2022 -100.25340 -100.25114 -14.16702 -14.10448 -10.15208 -10.13265 -10.09020 -10.08285 -10.07917 -10.06651 -10.06066 -10.05952 -10.05043 -10.02106 -9.09787 -9.09545 -7.12272 -7.12068 -7.11358 -7.11318 -7.11078 -7.11067 -3.43779 -2.17320 -2.16953 -2.13268 -0.99467 -0.94452 -0.86442 -0.84474 -0.82684 -0.77646 -0.76203 -0.75355 -0.74762 -0.67711 -0.61894 -0.61421 -0.59202 -0.57750 -0.54667 -0.54047 -0.53608 -0.53565 -0.52544 -0.51172 -0.48933 -0.48524 -0.48022 -0.43978 -0.43767 -0.43611 -0.42983 -0.41525 -0.41072 -0.40257 -0.39255 -0.38119 -0.37430 -0.36259 -0.36142 -0.35567 -0.33210 -0.30969 -0.30720 -0.30064 -0.29438 -0.28903 -0.27260 -0.26375 -0.23346 -0.05619 -0.00915 0.02326 0.03161 0.03708 0.06037 0.06570 0.09489 0.10263 0.10922 0.11497 0.14266 0.14531 0.14812 0.15075 0.15322 0.16525 0.17129 0.17494 0.18667 0.18962 0.19603 0.19718 0.20405 0.21336 0.22061 0.23402 0.24678 0.26761 0.28192 0.28570 0.31189 0.32769 0.33864 0.36059 0.36574 0.38090 0.39699 0.42012 0.42037 0.43650 0.44410 0.45274 0.46067 0.46224 0.46893 0.47558 0.48788 0.49512 0.51691 0.52102 0.52798 0.54854 0.55939 0.56959 0.57392 0.58101 0.59469 0.59883 0.60731 0.61739 0.63419 0.64450 0.64698 0.64877 0.64912 0.65769 0.66305 0.67394 0.68516 0.69163 0.70014 0.70586 0.71260 0.71842 0.72291 0.72650 0.73272 0.73513 0.74127 0.75014 0.75469 0.77139 0.77639 0.79605 0.80069 0.82051 0.82751 0.84606 0.84957 0.85808 0.86838 0.87293 0.88050 0.89067 0.89335 0.89740 0.90063 0.90591 0.92984 0.93447 0.94208 0.95772 0.97882 0.98568 0.99782 1.01104 1.02453 1.03410 1.04120 1.04919 1.08147 1.08905 1.09289 1.11949 1.13871 1.14182 1.16198 1.16966 1.18088 1.20818 1.22710 1.23284 1.24473 1.25109 1.26929 1.30275 1.31156 1.34006 1.34624 1.36959 1.40358 1.41701 1.43802 1.46926 1.48329 1.50632 1.51250 1.52522 1.54008 1.54632 1.55826 1.58792 1.59360 1.59654 1.61362 1.65086 1.66302 1.66955 1.68192 1.69338 1.70705 1.72430 1.73344 1.73567 1.73889 1.74019 1.75853 1.78527 1.79250 1.79633 1.81474 1.81584 1.84230 1.84760 1.85443 1.86760 1.88393 1.90371 1.91926 1.92597 1.95847 1.96462 1.98357 1.99075 1.99567 2.00446 2.00568 2.04308 2.07371 2.07532 2.09850 2.11564 2.11809 2.14935 2.16158 2.17162 2.19326 2.19874 2.20492 2.21062 2.24648 2.26368 2.28350 2.29379 2.31385 2.32536 2.33005 2.33737 2.34335 2.34618 2.35230 2.35705 2.36641 2.37059 2.37473 2.39517 2.41107 2.42075 2.43422 2.45606 2.47615 2.50869 2.54033 2.55822 2.60464 2.62539 2.64572 2.66986 2.69347 2.73740 2.73821 2.73840 2.75880 2.77978 2.79335 2.82875 2.84053 2.84906 2.89201 2.93113 2.94924 2.96273 2.96856 2.97132 2.98601 3.01815 3.10938 3.13193 3.19349 3.28190 3.38500 3.41680 51.36704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H H H H C H H H N 0.007744 0.090456 -0.094967 -0.142761 -0.020850 0.174351 0.021177 0.068637 0.058301 -0.007451 -0.019723 0.016924 0.026886 -0.076768 0.044098 0.008624 -0.144080 -0.282202 -0.264143 -0.262781 0.190198 0.022910 0.083720 -0.006634 0.114784 0.122392 0.084505 0.085435 0.088550 0.088935 -0.076263 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 27 31 C C C C C C C C Pd Cl Cl C N C N 0.051832 0.242812 -0.094967 -0.084460 -0.048024 0.218161 -0.083403 0.052722 -0.144080 -0.282202 -0.264143 -0.262781 0.190198 0.347424 0.160912 0.00000 191.449 12.094 173.612 8.522 -6.126 165.553 219.925 18.267 237.726 13.557 -21.785 239.462 -8.3325 -2.6863 -0.0025 -0.0023 -0.0019 3.2082 22.5667 29.2014 33.1184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5374 29.1812 33.0813 34.8413 55.7935 77.8016 103.7172 107.3332 115.5209 145.8702 156.2300 157.6759 192.0264 201.1688 220.2842 222.2460 257.3147 305.7937 309.8407 322.0898 354.7433 363.8742 389.2992 414.1291 420.5021 443.1503 465.2299 470.2745 500.7424 543.2061 592.1596 666.6490 705.6281 729.1261 737.7133 819.0219 844.7188 877.4619 901.9713 956.9953 968.9875 974.7310 979.9022 991.0919 1019.1718 1023.0513 1025.2576 1033.0646 1053.5443 1083.2727 1091.6623 1144.7432 1208.0679 1252.9363 1268.3133 1291.1361 1301.1691 1317.6287 1369.7253 1392.2878 1395.5837 1407.9996 1410.7010 1413.9230 1416.9572 1417.4899 1577.8633 1584.3222 1734.2359 1745.3735 2470.4425 3050.1517 3088.1688 3100.8315 3157.0162 3166.6776 3176.7370 3178.5902 3181.3675 3187.6968 3211.1932 3213.0719 3283.6359 3294.7656 3296.9948 3563.9464 3691.7576 1.0300 4.6972 5.4856 4.1552 5.5281 5.8426 4.0335 4.4059 7.2870 9.3429 13.6682 3.4608 5.6059 2.8388 3.6422 4.9891 8.3532 2.4215 4.4509 11.2530 2.8762 5.8977 5.0879 1.9400 3.5198 4.5927 1.4172 2.5557 2.1840 1.5906 1.2448 2.2299 1.6759 1.3736 1.3662 2.3939 1.5060 1.7974 1.6856 1.3714 1.5517 1.5876 1.9414 1.6073 1.2431 1.4848 1.4801 1.2124 1.3248 1.7011 1.4798 1.6639 1.2469 1.6429 1.3005 1.3917 1.4600 1.3768 1.3095 2.0410 1.1118 1.2873 1.2599 1.4953 1.0361 1.0363 1.2448 3.5431 5.5725 6.3123 12.6344 1.0698 1.0847 1.0354 1.0957 1.0775 1.0589 1.0878 1.0764 1.0630 1.1050 1.1056 1.1171 1.1200 1.1170 1.0516 1.0973 0.0003 0.0024 0.0035 0.0030 0.0101 0.0208 0.0256 0.0299 0.0573 0.1171 0.1966 0.0507 0.1218 0.0677 0.1041 0.1452 0.3259 0.1334 0.2518 0.6878 0.2133 0.4601 0.4543 0.1960 0.3667 0.5314 0.1807 0.3330 0.3227 0.2765 0.2572 0.5839 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